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

ID: ALA3746643

Chembl Id: CHEMBL3746643

PubChem CID: 127039588

Max Phase: Preclinical

Molecular Formula: C25H28N4O2

Molecular Weight: 416.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCOc1ccc2c(c1)CCN(c1ccc(C(=O)Nc3cccc(C)n3)cn1)C2

Standard InChI:  InChI=1S/C25H28N4O2/c1-3-4-14-31-22-10-8-21-17-29(13-12-19(21)15-22)24-11-9-20(16-26-24)25(30)28-23-7-5-6-18(2)27-23/h5-11,15-16H,3-4,12-14,17H2,1-2H3,(H,27,28,30)

Standard InChI Key:  LSWFZOHMOACHFR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3746643

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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: 416.53

Molecular Weight (Monoisotopic): 416.2212

AlogP: 4.78

#Rotatable Bonds: 7

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: 4.99

CX LogD: 4.99

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.56

Np Likeness Score: -1.80

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