ID: ALA319586

Max Phase: Preclinical

Molecular Formula: C32H39N3O6

Molecular Weight: 561.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CCCCOc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)cc2)CC1

Standard InChI:  InChI=1S/C32H39N3O6/c1-39-30-12-5-3-10-28(30)35-21-19-34(20-22-35)18-6-7-23-40-26-16-14-25(15-17-26)32(38)33-27-9-2-4-11-29(27)41-24-8-13-31(36)37/h2-5,9-12,14-17H,6-8,13,18-24H2,1H3,(H,33,38)(H,36,37)

Standard InChI Key:  WLSFNAXEYCGJIJ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 561.68

Molecular Weight (Monoisotopic): 561.2839

AlogP: 5.17

#Rotatable Bonds: 15

Polar Surface Area: 100.57

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.91

CX Basic pKa: 8.04

CX LogP: 2.20

CX LogD: 2.13

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.25

Np Likeness Score: -1.19

References

1. Yoshida K, Horikoshi Y, Eta M, Chikazawa J, Ogishima M, Fukuda Y, Sato H..  (1998)  Synthesis of benzanilide derivatives as dual acting agents with alpha 1-adrenoceptor antagonistic action and steroid 5-alpha reductase inhibitory activity.,  8  (21): [PMID:9873656] [10.1016/s0960-894x(98)00538-1]

Source

Source(1):

• Scientific Literature