2-(4-((dimethylamino)methyl)phenyl)-2H-indazole-7-carboxamide

ID: ALA1096641

Chembl Id: CHEMBL1096641

PubChem CID: 44549647

Max Phase: Preclinical

Molecular Formula: C17H18N4O

Molecular Weight: 294.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)Cc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1

Standard InChI:  InChI=1S/C17H18N4O/c1-20(2)10-12-6-8-14(9-7-12)21-11-13-4-3-5-15(17(18)22)16(13)19-21/h3-9,11H,10H2,1-2H3,(H2,18,22)

Standard InChI Key:  HPJWGBHPCIQMHS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1096641

   2-(4-((dimethylamino)methyl)phenyl)-2H-indazole-7-carboxamide

Molecule Features

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

Calculated Properties

Molecular Weight: 294.36

Molecular Weight (Monoisotopic): 294.1481

AlogP: 2.19

#Rotatable Bonds: 4

Polar Surface Area: 64.15

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.84

CX LogP: 2.23

CX LogD: 0.78

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -1.54

References

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]

Source

Source(1):

• Scientific Literature