6-(6-Hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(6-methylpyridin-2-yl)nicotinamide

ID: ALA3746552

Chembl Id: CHEMBL3746552

PubChem CID: 127038980

Max Phase: Preclinical

Molecular Formula: C21H20N4O2

Molecular Weight: 360.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(NC(=O)c2ccc(N3CCc4cc(O)ccc4C3)nc2)n1

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

Standard InChI Key:  LTZBFAYTFUJFIU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3746552

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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: 360.42

Molecular Weight (Monoisotopic): 360.1586

AlogP: 3.31

#Rotatable Bonds: 3

Polar Surface Area: 78.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.56

CX Basic pKa: 4.75

CX LogP: 3.52

CX LogD: 3.51

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.75

Np Likeness Score: -1.61

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