N-((4-(N-(4-Iodobenzyl)sulfamoyl)phenyl)carbamothioyl)-[1,1'-biphenyl]-4-carboxamide

ID: ALA3746271

Chembl Id: CHEMBL3746271

PubChem CID: 127042819

Max Phase: Preclinical

Molecular Formula: C27H22IN3O3S2

Molecular Weight: 627.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC(=S)Nc1ccc(S(=O)(=O)NCc2ccc(I)cc2)cc1)c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C27H22IN3O3S2/c28-23-12-6-19(7-13-23)18-29-36(33,34)25-16-14-24(15-17-25)30-27(35)31-26(32)22-10-8-21(9-11-22)20-4-2-1-3-5-20/h1-17,29H,18H2,(H2,30,31,32,35)

Standard InChI Key:  YWBZQCLYQPYNMR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3746271

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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: 627.53

Molecular Weight (Monoisotopic): 627.0147

AlogP: 5.56

#Rotatable Bonds: 7

Polar Surface Area: 87.30

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.86

CX Basic pKa: ┄

CX LogP: 6.74

CX LogD: 6.74

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.18

Np Likeness Score: -1.82

References

1. 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(1):

• Scientific Literature