ID: ALA4797715

Max Phase: Preclinical

Molecular Formula: C22H18ClN

Molecular Weight: 331.85

Molecule Type: Unknown

Representations

Canonical SMILES:  Clc1ccccc1C1Nc2ccc3ccccc3c2C2C=CCC21

Standard InChI:  InChI=1S/C22H18ClN/c23-19-11-4-3-8-18(19)22-17-10-5-9-16(17)21-15-7-2-1-6-14(15)12-13-20(21)24-22/h1-9,11-13,16-17,22,24H,10H2

Standard InChI Key:  NUTFFTIAYAJRGC-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: 331.85

Molecular Weight (Monoisotopic): 331.1128

AlogP: 6.32

#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: 2.78

CX LogP: 5.58

CX LogD: 5.58

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.51

Np Likeness Score: -0.41

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