2-(4-(2-(methylamino)propan-2-yl)phenyl)-2H-indazole-7-carboxamide

Names and Identifiers

Canonical SMILES: CNC(C)(C)c1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1

Standard InChI: InChI=1S/C18H20N4O/c1-18(2,20-3)13-7-9-14(10-8-13)22-11-12-5-4-6-15(17(19)23)16(12)21-22/h4-11,20H,1-3H3,(H2,19,23)

Standard InChI Key: IXUIXFXPEZBBCK-UHFFFAOYSA-N

Parent:

ALA1094961
2-(4-(2-(methylamino)propan-2-yl)phenyl)-2H-indazole-7-carboxamide

PARP1 Tclin PARP 1, 2 and 3 (151 Activities)

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HeLa (62764 Activities)

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PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)

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CYP1A1 Tchem Cytochrome P450 1A1 (1169 Activities)

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Rattus norvegicus (775804 Activities)

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Liver microsomes (8692 Activities)

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Cyp1a2 Cytochrome P450 1A2 (75 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Liver microsome (4459 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 308.39	Molecular Weight (Monoisotopic): 308.1637	AlogP: 2.58	#Rotatable Bonds: 4
Polar Surface Area: 72.94	Molecular Species: BASE	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 9.54	CX LogP: 2.54	CX LogD: 0.43
Aromatic Rings: 3	Heavy Atoms: 23	QED Weighted: 0.78	Np Likeness Score: -1.27

1. Jones P, Altamura S, Boueres J, Ferrigno F, Fonsi M, Giomini C, Lamartina S, Monteagudo E, Ontoria JM, Orsale MV, Palumbi MC, Pesci S, Roscilli G, Scarpelli R, Schultz-Fademrecht C, Toniatti C, Rowley M.. (2009) Discovery of 2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide (MK-4827): a novel oral poly(ADP-ribose)polymerase (PARP) inhibitor efficacious in BRCA-1 and -2 mutant tumors., 52 (22): [PMID:19873981] [10.1021/jm901188v]
2. Jones P, Wilcoxen K, Rowley M, Toniatti C.. (2015) Niraparib: A Poly(ADP-ribose) Polymerase (PARP) Inhibitor for the Treatment of Tumors with Defective Homologous Recombination., 58 (8): [PMID:25761096] [10.1021/jm5018237]

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