ID: ALA2041367

Max Phase: Preclinical

Molecular Formula: C29H20N2O4S

Molecular Weight: 492.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccccc1S(=O)(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1

Standard InChI:  InChI=1S/C29H20N2O4S/c30-18-23-5-1-2-10-28(23)36(34,35)31-24-8-3-7-22(16-24)29-26-13-11-20(15-21(26)12-14-27(29)33)19-6-4-9-25(32)17-19/h1-17,31-33H

Standard InChI Key:  SDMSSGPAXATLCG-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: 492.56

Molecular Weight (Monoisotopic): 492.1144

AlogP: 6.26

#Rotatable Bonds: 5

Polar Surface Area: 110.42

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.02

CX Basic pKa:

CX LogP: 5.99

CX LogD: 5.56

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -0.72

References

1. Henn C, Einspanier A, Marchais-Oberwinkler S, Frotscher M, Hartmann RW..  (2012)  Lead optimization of 17β-HSD1 inhibitors of the (hydroxyphenyl)naphthol sulfonamide type for the treatment of endometriosis.,  55  (7): [PMID:22380653] [10.1021/jm201735j]

Source

Source(1):

• Scientific Literature