Veliparib

Iupac Name：2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide

Molecular Weight：244.298

Modify Date.: 2022-11-02 19:44

Introduction: ABT-888 is a potent, orally bioavailable PARP-1/-2 inhibitor shown to potentiate DNA damaging agents. The ability to potentiate temozolomide (TMZ) and develop a biological marker for PARP inhibition was evaluated in vivo. View more+

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1. Names and Identifiers

1.1 Name: Veliparib
1.2 Synonyms: 1H-Benzimidazole-4-carboxamide, 2-((2R)-2-methyl-2-pyrrolidinyl)- 1H-Benzimidazole-4-carboxamide, 2-[(2R)-2-methyl-2-pyrrolidinyl]- 1H-Benzimidazole-7-carboxamide, 2-[(2R)-2-methyl-2-pyrrolidinyl]- 2-((R)-2-Methylpyrrolidin-2-yl)-1H-benzimidazole-4-carboxamide 2-[(2R)-2-Methyl-2-pyrrolidinyl]-1H-benzimidazole-7-carboxamide 2-[(2R)-2-Methylpyrrolidin-2-yl]-1H-1,3-benzodiazole-4-carboxamide 2-[(2R)-2-Methylpyrrolidin-2-yl]-1H-benimidazole-4-carboxamide 2-[(2R)-2-Methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide A 861695 A861695 ABT 888 ABT-888 (Veliparib, NSC 737664) API VELIPARIB Veliparib ER Veliparib(chiral)

1.3 CAS No.: 912444-00-9

1.4 CID: 11960529

1.5 Molecular Formula: C13H16N4O (isomer)

1.6 Inchi: InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1

1.7 InChkey: JNAHVYVRKWKWKQ-CYBMUJFWSA-N

1.8 Canonical Smiles: CC1(CCCN1)C2=NC3=C(C=CC=C3N2)C(=O)N

1.9 Isomers Smiles: C[C@@]1(CCCN1)C2=NC3=C(C=CC=C3N2)C(=O)N

2. Properties

2.1 Density: 1.274

2.1 Boiling point: 579.023°C at 760 mmHg

2.1 Refractive index: 1.653

2.1 Flash Point: 303.982°C

2.1 PSA: 2.47340

2.1 logP: 3.00000

2.1 Chemical Properties: Off-White Solid

2.2 pKa: 9.22±0.30(Predicted)

3. Use and Manufacturing

3.1 Definition: ChEBI: A benzimidazole substituted with a carbamoyl group at C-4 and a (2R)-2-methylpyrrolidin-2-yl moiety at C-2. It is a potent, orally bioavailable PARP inhibitor. VeliparibSupplier

3.2 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 43 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 1 of 43 companies. For more detailed information, please visit ECHA C&L website

Of the 2 notification(s) provided by 42 of 43 companies with hazard statement code(s):

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
H373 (100%): Causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P201, P202, P260, P264, P270, P281, P301+P312, P308+P313, P314, P330, P405, and P501

3.3 Usage: ABT-888 is a potent, orally bioavailable PARP-1/-2 inhibitor shown to potentiate DNA damaging agents. The ability to potentiate temozolomide (TMZ) and develop a biological marker for PARP inhibition was evaluated in vivo.

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Germ cell mutagenicity, Category 2

Reproductive toxicity, Category 2

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H341 Suspected of causing genetic defects H361 Suspected of damaging fertility or the unborn child H373 May cause damage to organs through prolonged or repeated exposure
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P280 Wear protective gloves/protective clothing/eye protection/face protection. P260 Do not breathe dust/fume/gas/mist/vapours/spray.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P308+P313 IF exposed or concerned: Get medical advice/ attention. P314 Get medical advice/attention if you feel unwell.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight: 244.298g/mol
Molecular Formula: C₁₃H₁₆N₄O
Compound Is Canonicalized: True
XLogP3-AA: 0.5
Exact Mass: 244.13241115
Monoisotopic Mass: 244.13241115
Complexity: 348
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 83.8
Heavy Atom Count: 18
Defined Atom Stereocenter Count: 1
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceBzoAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB8AAAHgAQAAAADIjBnwQz0LbJkACoAydydACCgC2lEqAJmaE4dNiIaLrA3ZGUIYhokALIyecciACOAAAAQAACACAAAACAAAQAQAAAAAAAAA==

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