SID22405565

ID: ALA1365557

Chembl Id: CHEMBL1365557

Cas Number: 1164496-14-3

PubChem CID: 6286181

Max Phase: Preclinical

Molecular Formula: C18H22N2OS

Molecular Weight: 314.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSc1ccc(/C=C(\C#N)C(=O)NC2CCCCC2C)cc1

Standard InChI:  InChI=1S/C18H22N2OS/c1-13-5-3-4-6-17(13)20-18(21)15(12-19)11-14-7-9-16(22-2)10-8-14/h7-11,13,17H,3-6H2,1-2H3,(H,20,21)/b15-11+

Standard InChI Key:  JUWXHHRBDALIPT-RVDMUPIBSA-N

Alternative Forms

1. Parent:

   

   ALA1365557

   2-cyano-N-(2-methylcyclohexyl)-3-[4-(methylsulfanyl)phenyl]prop-2-enamide

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: 314.45

Molecular Weight (Monoisotopic): 314.1453

AlogP: 4.01

#Rotatable Bonds: 4

Polar Surface Area: 52.89

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.52

Np Likeness Score: -1.10

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays