N-((4-(N-(2-(1H-Indol-3-yl)ethyl)sulfamoyl)phenyl)carbamothioyl)-[1,1'-biphenyl]-4-carboxamide

ID: ALA3746384

Chembl Id: CHEMBL3746384

PubChem CID: 127038961

Max Phase: Preclinical

Molecular Formula: C30H26N4O3S2

Molecular Weight: 554.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC(=S)Nc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1)c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C30H26N4O3S2/c35-29(23-12-10-22(11-13-23)21-6-2-1-3-7-21)34-30(38)33-25-14-16-26(17-15-25)39(36,37)32-19-18-24-20-31-28-9-5-4-8-27(24)28/h1-17,20,31-32H,18-19H2,(H2,33,34,35,38)

Standard InChI Key:  QSRHSOXVQAPKOS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3746384

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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: 554.70

Molecular Weight (Monoisotopic): 554.1446

AlogP: 5.48

#Rotatable Bonds: 8

Polar Surface Area: 103.09

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.87

CX Basic pKa: ┄

CX LogP: 6.20

CX LogD: 6.20

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: -1.42

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