SID17413100

ID: ALA1452827

Chembl Id: CHEMBL1452827

PubChem CID: 1252842

Max Phase: Preclinical

Molecular Formula: C23H23N3O3S2

Molecular Weight: 453.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C23H23N3O3S2/c1-16(2)26-31(28,29)21-14-12-20(13-15-21)24-23(30)25-22(27)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-16,26H,1-2H3,(H2,24,25,27,30)

Standard InChI Key:  VUPXFPKISNJNJD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1452827

   N-[({4-[(isopropylamino)sulfonyl]phenyl}amino)carbonothioyl]-4-biphenylcarboxamide

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: 453.59

Molecular Weight (Monoisotopic): 453.1181

AlogP: 4.17

#Rotatable Bonds: 6

Polar Surface Area: 87.30

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.87

CX Basic pKa: ┄

CX LogP: 4.86

CX LogD: 4.86

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -1.76

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Yrjölä S, Parkkari T, Navia-Paldanius D, Laitinen T, Kaczor AA, Kokkola T, Adusei-Mensah F, Savinainen JR, Laitinen JT, Poso A, Alexander A, Penman J, Stott L, Anskat M, Irving AJ, Nevalainen TJ..  (2016)  Potent and selective N-(4-sulfamoylphenyl)thiourea-based GPR55 agonists.,  107  [PMID:26575458] [10.1016/j.ejmech.2015.10.050]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays