ID: ALA152401

Max Phase: Preclinical

Molecular Formula: C32H27NO5

Molecular Weight: 505.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCCOc1ccccc1-c1cc2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2o1

Standard InChI:  InChI=1S/C32H27NO5/c34-30(35)16-9-19-37-27-15-8-7-14-26(27)29-20-24-17-18-25(21-28(24)38-29)32(36)33-31(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,17-18,20-21,31H,9,16,19H2,(H,33,36)(H,34,35)

Standard InChI Key:  YUEWUJHHFXPSJH-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: 505.57

Molecular Weight (Monoisotopic): 505.1889

AlogP: 6.86

#Rotatable Bonds: 10

Polar Surface Area: 88.77

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.03

CX Basic pKa:

CX LogP: 6.13

CX LogD: 3.78

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -0.41

References

1. Ishibashi K, Nakajima K, Sugioka Y, Sugiyama M, Hamada T, Horikoshi H, Nishi T..  (1998)  Synthesis and 5 alpha-reductase inhibitory activities of benzofuran derivatives with a carbamoyl group.,  8  (6): [PMID:9871560] [10.1016/s0960-894x(98)00001-8]

Source

Source(1):

• Scientific Literature