N-(6-Methylpyridin-2-yl)-6-[6-(3-phenylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]nicotinamide

ID: ALA3747674

Chembl Id: CHEMBL3747674

PubChem CID: 127038979

Max Phase: Preclinical

Molecular Formula: C30H30N4O2

Molecular Weight: 478.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(NC(=O)c2ccc(N3CCc4cc(OCCCc5ccccc5)ccc4C3)nc2)n1

Standard InChI:  InChI=1S/C30H30N4O2/c1-22-7-5-11-28(32-22)33-30(35)25-13-15-29(31-20-25)34-17-16-24-19-27(14-12-26(24)21-34)36-18-6-10-23-8-3-2-4-9-23/h2-5,7-9,11-15,19-20H,6,10,16-18,21H2,1H3,(H,32,33,35)

Standard InChI Key:  PFSRKYZESOOSAP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3747674

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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: 478.60

Molecular Weight (Monoisotopic): 478.2369

AlogP: 5.61

#Rotatable Bonds: 8

Polar Surface Area: 67.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.75

CX LogP: 6.12

CX LogD: 6.12

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -1.57

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