SID17514802

ID: ALA1417064

Chembl Id: CHEMBL1417064

Cas Number: 868676-52-2

PubChem CID: 12005897

Max Phase: Preclinical

Molecular Formula: C22H18N2O3S2

Molecular Weight: 422.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(-c2nc3ccccc3s2)cc1

Standard InChI:  InChI=1S/C22H18N2O3S2/c25-21(14-15-29(26,27)18-6-2-1-3-7-18)23-17-12-10-16(11-13-17)22-24-19-8-4-5-9-20(19)28-22/h1-13H,14-15H2,(H,23,25)

Standard InChI Key:  LDYNUQMYVUEJNR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1417064

   3-(benzenesulfonyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]propanamide

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: 422.53

Molecular Weight (Monoisotopic): 422.0759

AlogP: 4.77

#Rotatable Bonds: 6

Polar Surface Area: 76.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.47

CX Basic pKa: 2.06

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -2.19

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays