ID: ALA102094

Max Phase: Preclinical

Molecular Formula: C30H35N3O6

Molecular Weight: 533.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CCOc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)cc2)CC1

Standard InChI:  InChI=1S/C30H35N3O6/c1-37-28-10-5-3-8-26(28)33-18-16-32(17-19-33)20-22-38-24-14-12-23(13-15-24)30(36)31-25-7-2-4-9-27(25)39-21-6-11-29(34)35/h2-5,7-10,12-15H,6,11,16-22H2,1H3,(H,31,36)(H,34,35)

Standard InChI Key:  SQUAWXSZLYOGES-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: 533.63

Molecular Weight (Monoisotopic): 533.2526

AlogP: 4.39

#Rotatable Bonds: 13

Polar Surface Area: 100.57

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.90

CX Basic pKa: 7.37

CX LogP: 1.64

CX LogD: 1.41

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.31

Np Likeness Score: -1.25

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