N-(6-Methylpyridin-2-yl)-6-(6-propoxy-3,4-dihydro-1Hisoquinolin-2-yl)nicotinamide

ID: ALA3746804

Chembl Id: CHEMBL3746804

PubChem CID: 127038978

Max Phase: Preclinical

Molecular Formula: C24H26N4O2

Molecular Weight: 402.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCOc1ccc2c(c1)CCN(c1ccc(C(=O)Nc3cccc(C)n3)cn1)C2

Standard InChI:  InChI=1S/C24H26N4O2/c1-3-13-30-21-9-7-20-16-28(12-11-18(20)14-21)23-10-8-19(15-25-23)24(29)27-22-6-4-5-17(2)26-22/h4-10,14-15H,3,11-13,16H2,1-2H3,(H,26,27,29)

Standard InChI Key:  UQJKHCIAKGGWCM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3746804

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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: 402.50

Molecular Weight (Monoisotopic): 402.2056

AlogP: 4.39

#Rotatable Bonds: 6

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: 4.75

CX LogP: 4.54

CX LogD: 4.54

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.66

Np Likeness Score: -1.90

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