ID: ALA2041373

Max Phase: Preclinical

Molecular Formula: C28H21NO5S

Molecular Weight: 483.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1cccc(O)c1

Standard InChI:  InChI=1S/C28H21NO5S/c30-23-7-2-4-18(16-23)19-10-12-26-20(14-19)11-13-27(32)28(26)21-5-1-6-22(15-21)29-35(33,34)25-9-3-8-24(31)17-25/h1-17,29-32H

Standard InChI Key:  HLLKCGQPNWBZKF-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: 483.55

Molecular Weight (Monoisotopic): 483.1140

AlogP: 6.09

#Rotatable Bonds: 5

Polar Surface Area: 106.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.55

CX Basic pKa:

CX LogP: 5.83

CX LogD: 5.62

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: -0.41

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