5-(6-Methoxy-3,4-dihydroisoquinolin-2(1H)-yl)-N-(6-methylpyridin-2-yl)pyrazine-2-carboxamide

ID: ALA3747061

Chembl Id: CHEMBL3747061

PubChem CID: 127038981

Max Phase: Preclinical

Molecular Formula: C21H21N5O2

Molecular Weight: 375.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)CCN(c1cnc(C(=O)Nc3cccc(C)n3)cn1)C2

Standard InChI:  InChI=1S/C21H21N5O2/c1-14-4-3-5-19(24-14)25-21(27)18-11-23-20(12-22-18)26-9-8-15-10-17(28-2)7-6-16(15)13-26/h3-7,10-12H,8-9,13H2,1-2H3,(H,24,25,27)

Standard InChI Key:  IKBZKFVBFOICDL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3747061

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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: 375.43

Molecular Weight (Monoisotopic): 375.1695

AlogP: 3.00

#Rotatable Bonds: 4

Polar Surface Area: 80.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.78

CX Basic pKa: 3.39

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.76

Np Likeness Score: -1.75

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