SID22404852

ID: ALA1585968

Chembl Id: CHEMBL1585968

PubChem CID: 2503577

Max Phase: Preclinical

Molecular Formula: C26H24N2O5S

Molecular Weight: 476.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)COC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)c(C)n1-c1ccccc1

Standard InChI:  InChI=1S/C26H24N2O5S/c1-18-14-24(19(2)28(18)22-10-4-3-5-11-22)25(29)17-33-26(30)16-27-34(31,32)23-13-12-20-8-6-7-9-21(20)15-23/h3-15,27H,16-17H2,1-2H3

Standard InChI Key:  AQBKYYYBJIOSNU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1585968

   2-(2-Naphthalenylsulfonylamino)acetic acid [2-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-2-oxoethyl] ester

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: 476.55

Molecular Weight (Monoisotopic): 476.1406

AlogP: 3.95

#Rotatable Bonds: 8

Polar Surface Area: 94.47

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.04

CX Basic pKa: ┄

CX LogP: 4.01

CX LogD: 4.01

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -1.76

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays