SID22411534

ID: ALA1526304

Chembl Id: CHEMBL1526304

PubChem CID: 3560290

Max Phase: Preclinical

Molecular Formula: C19H24ClN3O2S2

Molecular Weight: 426.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1ccc(NC(S)=Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1

Standard InChI:  InChI=1S/C19H24ClN3O2S2/c1-4-5-6-14-7-9-15(10-8-14)21-19(26)22-16-11-12-17(20)18(13-16)27(24,25)23(2)3/h7-13H,4-6H2,1-3H3,(H2,21,22,26)

Standard InChI Key:  PAQNCIRKVOBURI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1526304

   1-(4-Butylphenyl)-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]thiourea

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: 426.01

Molecular Weight (Monoisotopic): 425.0998

AlogP: 4.96

#Rotatable Bonds: 7

Polar Surface Area: 61.77

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.55

CX Basic pKa: 5.22

CX LogP: 6.04

CX LogD: 5.36

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.37

Np Likeness Score: -1.72

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays