2-(3,4-Dihydroisoquinolin-2(1H)-yl)-N-(3-methoxyphenyl)pyrimidine-5-carboxamide

ID: ALA3746283

Chembl Id: CHEMBL3746283

PubChem CID: 109259792

Max Phase: Preclinical

Molecular Formula: C21H20N4O2

Molecular Weight: 360.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(NC(=O)c2cnc(N3CCc4ccccc4C3)nc2)c1

Standard InChI:  InChI=1S/C21H20N4O2/c1-27-19-8-4-7-18(11-19)24-20(26)17-12-22-21(23-13-17)25-10-9-15-5-2-3-6-16(15)14-25/h2-8,11-13H,9-10,14H2,1H3,(H,24,26)

Standard InChI Key:  QYKNDDYSWFVHPW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3746283

   2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)pyrimidine-5-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: 360.42

Molecular Weight (Monoisotopic): 360.1586

AlogP: 3.30

#Rotatable Bonds: 4

Polar Surface Area: 67.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.49

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.77

Np Likeness Score: -1.58

References

1. Zhao C, Choi YH, Khadka DB, Jin Y, Lee KY, Cho WJ..  (2016)  Design and synthesis of novel androgen receptor antagonists via molecular modeling.,  24  (4): [PMID:26780832] [10.1016/j.bmc.2015.12.047]

Source

Source(1):

• Scientific Literature