SID26728484

ID: ALA1518697

Chembl Id: CHEMBL1518697

PubChem CID: 2810354

Max Phase: Preclinical

Molecular Formula: C21H25N3O2S3

Molecular Weight: 447.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(-c2ccc(S(=O)(=O)N3CCCN(CCc4ccccc4)CC3)s2)cs1

Standard InChI:  InChI=1S/C21H25N3O2S3/c1-17-22-19(16-27-17)20-8-9-21(28-20)29(25,26)24-12-5-11-23(14-15-24)13-10-18-6-3-2-4-7-18/h2-4,6-9,16H,5,10-15H2,1H3

Standard InChI Key:  BQIMYKATOPPPKE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1518697

   1-{[5-(2-Methyl-1,3-thiazol-4-yl)-2-thienyl]sulfonyl}-4-phenethyl-1,4-diazepane

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: 447.65

Molecular Weight (Monoisotopic): 447.1109

AlogP: 4.12

#Rotatable Bonds: 6

Polar Surface Area: 53.51

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.07

CX LogP: 3.70

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -2.15

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays