SID47194643

ID: ALA1310865

Chembl Id: CHEMBL1310865

PubChem CID: 992589

Max Phase: Preclinical

Molecular Formula: C20H19NO6S2

Molecular Weight: 433.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1

Standard InChI:  InChI=1S/C20H19NO6S2/c1-2-27-13-7-9-14(10-8-13)29(25,26)21-17-11-18(28-12-19(22)23)20(24)16-6-4-3-5-15(16)17/h3-11,21,24H,2,12H2,1H3,(H,22,23)

Standard InChI Key:  SGGQBTHMXMJMPS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1310865

   [(4-{[(4-Ethoxyphenyl)sulfonyl]amino}-1-hydroxy-2-naphthyl)sulfanyl]acetic acid

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

Calculated Properties

Molecular Weight: 433.51

Molecular Weight (Monoisotopic): 433.0654

AlogP: 3.92

#Rotatable Bonds: 8

Polar Surface Area: 112.93

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.29

CX Basic pKa: ┄

CX LogP: 3.14

CX LogD: -0.41

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.36

Np Likeness Score: -1.27

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays