SID3711343

ID: ALA1447768

Chembl Id: CHEMBL1447768

PubChem CID: 2997601

Max Phase: Preclinical

Molecular Formula: C17H22N4O3S2

Molecular Weight: 394.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCn1c(SCc2c(C)noc2C)nc2cc(S(N)(=O)=O)ccc21

Standard InChI:  InChI=1S/C17H22N4O3S2/c1-4-5-8-21-16-7-6-13(26(18,22)23)9-15(16)19-17(21)25-10-14-11(2)20-24-12(14)3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,18,22,23)

Standard InChI Key:  YQIVKOGUTLMJSO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1447768

   1-Butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzimidazole-5-sulfonamide

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: 394.52

Molecular Weight (Monoisotopic): 394.1133

AlogP: 3.38

#Rotatable Bonds: 7

Polar Surface Area: 104.01

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.91

CX Basic pKa: 2.46

CX LogP: 3.04

CX LogD: 3.04

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: -2.70

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays