N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-isopropyl-6-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole-4-carboxamide

ID: ALA2204996

Chembl Id: CHEMBL2204996

PubChem CID: 71452307

Max Phase: Preclinical

Molecular Formula: C29H35N7O2

Molecular Weight: 513.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(CNC(=O)c2cc(-c3ccnc(N4CCN(C)CC4)c3)cc3c2cnn3C(C)C)c(=O)[nH]1

Standard InChI:  InChI=1S/C29H35N7O2/c1-18(2)36-26-14-22(21-6-7-30-27(15-21)35-10-8-34(5)9-11-35)13-23(25(26)17-32-36)28(37)31-16-24-19(3)12-20(4)33-29(24)38/h6-7,12-15,17-18H,8-11,16H2,1-5H3,(H,31,37)(H,33,38)

Standard InChI Key:  YRODTWDCXBRTDY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2204996

   N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-propan-2-ylindazole-4-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: 513.65

Molecular Weight (Monoisotopic): 513.2852

AlogP: 3.67

#Rotatable Bonds: 6

Polar Surface Area: 99.15

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.64

CX Basic pKa: 7.64

CX LogP: 2.34

CX LogD: 1.91

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.41

Np Likeness Score: -1.65

References

1. Verma SK, Tian X, LaFrance LV, Duquenne C, Suarez DP, Newlander KA, Romeril SP, Burgess JL, Grant SW, Brackley JA, Graves AP, Scherzer DA, Shu A, Thompson C, Ott HM, Aller GS, Machutta CA, Diaz E, Jiang Y, Johnson NW, Knight SD, Kruger RG, McCabe MT, Dhanak D, Tummino PJ, Creasy CL, Miller WH..  (2012)  Identification of Potent, Selective, Cell-Active Inhibitors of the Histone Lysine Methyltransferase EZH2.,  3  (12): [PMID:24900432] [10.1021/ml3003346]

Source

Source(1):

• Scientific Literature