ID: ALA539174

Max Phase: Preclinical

Molecular Formula: C38H43N3O6

Molecular Weight: 637.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CCC(Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)cc2)c2cccc(C)c2)CC1

Standard InChI:  InChI=1S/C38H43N3O6/c1-28-9-7-10-30(27-28)34(20-21-40-22-24-41(25-23-40)33-12-4-6-14-36(33)45-2)47-31-18-16-29(17-19-31)38(44)39-32-11-3-5-13-35(32)46-26-8-15-37(42)43/h3-7,9-14,16-19,27,34H,8,15,20-26H2,1-2H3,(H,39,44)(H,42,43)

Standard InChI Key:  NTVHQLDQZALQSO-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: 637.78

Molecular Weight (Monoisotopic): 637.3152

AlogP: 6.83

#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: 3.90

CX Basic pKa: 7.91

CX LogP: 3.98

CX LogD: 3.89

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.14

Np Likeness Score: -1.03

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