SID17388369

ID: ALA1416366

Chembl Id: CHEMBL1416366

Cas Number: 791795-02-3

PubChem CID: 1792579

Max Phase: Preclinical

Molecular Formula: C26H25N3O3S2

Molecular Weight: 491.64

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H25N3O3S2/c1-3-18-29(19-4-2)34(31,32)24-16-14-23(15-17-24)27-26(33)28-25(30)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h3-17H,1-2,18-19H2,(H2,27,28,30,33)

Standard InChI Key:  ZWHGWVPWIBDREY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1416366

   N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-4-phenylbenzamide

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: 491.64

Molecular Weight (Monoisotopic): 491.1337

AlogP: 4.84

#Rotatable Bonds: 9

Polar Surface Area: 78.51

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.10

CX Basic pKa: ┄

CX LogP: 5.77

CX LogD: 5.77

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -1.70

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