(1R,2S)-2-cyclohexyl-1-(4-(methylsulfonyl)phenyl)-N-(thiazol-2-yl)cyclopropanecarboxamide

ID: ALA4483049

Chembl Id: CHEMBL4483049

Cas Number: 866484-00-6

PubChem CID: 10341191

Max Phase: Preclinical

Molecular Formula: C20H24N2O3S2

Molecular Weight: 404.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1ccc([C@@]2(C(=O)Nc3nccs3)C[C@H]2C2CCCCC2)cc1

Standard InChI:  InChI=1S/C20H24N2O3S2/c1-27(24,25)16-9-7-15(8-10-16)20(18(23)22-19-21-11-12-26-19)13-17(20)14-5-3-2-4-6-14/h7-12,14,17H,2-6,13H2,1H3,(H,21,22,23)/t17-,20-/m0/s1

Standard InChI Key:  GSCWRMDHCYJPDA-PXNSSMCTSA-N

Alternative Forms

1. Parent:

   

   ALA4483049

   Unii-D379MU4RV2

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 404.56

Molecular Weight (Monoisotopic): 404.1228

AlogP: 4.02

#Rotatable Bonds: 5

Polar Surface Area: 76.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.85

CX Basic pKa:

CX LogP: 3.75

CX LogD: 3.63

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.82

Np Likeness Score: -0.87

References

1. Mollica L, Theret I, Antoine M, Perron-Sierra F, Charton Y, Fourquez JM, Wierzbicki M, Boutin JA, Ferry G, Decherchi S, Bottegoni G, Ducrot P, Cavalli A..  (2016)  Molecular Dynamics Simulations and Kinetic Measurements to Estimate and Predict Protein-Ligand Residence Times.,  59  (15): [PMID:27391254] [10.1021/acs.jmedchem.6b00632]

Source

Source(1):

• Scientific Literature