ID: ALA4760141

Max Phase: Preclinical

Molecular Formula: C22H18BrN

Molecular Weight: 376.30

Molecule Type: Unknown

Representations

Canonical SMILES:  Brc1ccc(C2Nc3ccc4ccccc4c3C3C=CCC32)cc1

Standard InChI:  InChI=1S/C22H18BrN/c23-16-11-8-15(9-12-16)22-19-7-3-6-18(19)21-17-5-2-1-4-14(17)10-13-20(21)24-22/h1-6,8-13,18-19,22,24H,7H2

Standard InChI Key:  YWQSTBRRGMJSAA-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 376.30

Molecular Weight (Monoisotopic): 375.0623

AlogP: 6.43

#Rotatable Bonds: 1

Polar Surface Area: 12.03

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.84

CX LogP: 5.74

CX LogD: 5.74

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.48

Np Likeness Score: -0.26

References

1. Tang Q,Fu W,Zhang M,Wang E,Shan L,Chai X,Pang J,Wang X,Xu X,Xu L,Li D,Sheng R,Hou T.  (2020)  Novel androgen receptor antagonist identified by structure-based virtual screening, structural optimization, and biological evaluation.,  192  [PMID:32114360] [10.1016/j.ejmech.2020.112156]

Source

Source(1):

• Scientific Literature