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

ID: ALA3745896

Chembl Id: CHEMBL3745896

PubChem CID: 127038593

Max Phase: Preclinical

Molecular Formula: C29H25N3O2S

Molecular Weight: 479.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCc1ccccc1)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1

Standard InChI:  InChI=1S/C29H25N3O2S/c33-27(30-20-19-21-7-3-1-4-8-21)24-15-17-26(18-16-24)31-29(35)32-28(34)25-13-11-23(12-14-25)22-9-5-2-6-10-22/h1-18H,19-20H2,(H,30,33)(H2,31,32,34,35)

Standard InChI Key:  VCENJVOGTFFANG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3745896

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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: 479.61

Molecular Weight (Monoisotopic): 479.1667

AlogP: 5.45

#Rotatable Bonds: 7

Polar Surface Area: 70.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.15

CX Basic pKa: ┄

CX LogP: 6.34

CX LogD: 6.34

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -1.20

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