(R)-2-(Methyl(pyrimidin-5-yl)amino)-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-2,3-dihydro-1H-indene-5-carboxamide

ID: ALA4437631

Chembl Id: CHEMBL4437631

PubChem CID: 145998085

Max Phase: Preclinical

Molecular Formula: C26H23F3N6O

Molecular Weight: 492.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@H](N(C)c3cncnc3)C4)cc(C(F)(F)F)c2)cn1

Standard InChI:  InChI=1S/C26H23F3N6O/c1-16-13-35(15-32-16)23-9-20(26(27,28)29)8-21(10-23)33-25(36)18-4-3-17-6-22(7-19(17)5-18)34(2)24-11-30-14-31-12-24/h3-5,8-15,22H,6-7H2,1-2H3,(H,33,36)/t22-/m1/s1

Standard InChI Key:  ZXPUKEPQYKBOHH-JOCHJYFZSA-N

Alternative Forms

1. Parent:

   

   ALA4437631

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 492.51

Molecular Weight (Monoisotopic): 492.1885

AlogP: 4.85

#Rotatable Bonds: 5

Polar Surface Area: 75.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.91

CX LogP: 4.13

CX LogD: 4.12

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.43

Np Likeness Score: -1.60

References

1. Zhu D, Huang H, Pinkas DM, Luo J, Ganguly D, Fox AE, Arner E, Xiang Q, Tu ZC, Bullock AN, Brekken RA, Ding K, Lu X..  (2019)  2-Amino-2,3-dihydro-1H-indene-5-carboxamide-Based Discoidin Domain Receptor 1 (DDR1) Inhibitors: Design, Synthesis, and in Vivo Antipancreatic Cancer Efficacy.,  62  (16): [PMID:31310125] [10.1021/acs.jmedchem.9b00365]

Source

Source(1):

• Scientific Literature