ID: ALA318089

Max Phase: Preclinical

Molecular Formula: C39H45N3O6

Molecular Weight: 651.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CCCCC(Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)cc2)c2ccccc2)CC1

Standard InChI:  InChI=1S/C39H45N3O6/c1-46-37-18-8-6-15-34(37)42-27-25-41(26-28-42)24-10-9-16-35(30-12-3-2-4-13-30)48-32-22-20-31(21-23-32)39(45)40-33-14-5-7-17-36(33)47-29-11-19-38(43)44/h2-8,12-15,17-18,20-23,35H,9-11,16,19,24-29H2,1H3,(H,40,45)(H,43,44)

Standard InChI Key:  RTNWLGSAMXEQOP-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: 651.80

Molecular Weight (Monoisotopic): 651.3308

AlogP: 7.30

#Rotatable Bonds: 17

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: 8.07

CX LogP: 4.43

CX LogD: 4.37

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.11

Np Likeness Score: -0.85

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