(R)-2-benzyl-N1-(4-(2-chlorophenyl)thiazol-2-yl)-N1-methylsuccinamide

ID: ALA4171685

Chembl Id: CHEMBL4171685

PubChem CID: 145950289

Max Phase: Preclinical

Molecular Formula: C21H20ClN3O2S

Molecular Weight: 413.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C(=O)[C@@H](CC(N)=O)Cc1ccccc1)c1nc(-c2ccccc2Cl)cs1

Standard InChI:  InChI=1S/C21H20ClN3O2S/c1-25(21-24-18(13-28-21)16-9-5-6-10-17(16)22)20(27)15(12-19(23)26)11-14-7-3-2-4-8-14/h2-10,13,15H,11-12H2,1H3,(H2,23,26)/t15-/m1/s1

Standard InChI Key:  OLLSGQDFCOGZKX-OAHLLOKOSA-N

Alternative Forms

1. Parent:

   

   ALA4171685

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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: 413.93

Molecular Weight (Monoisotopic): 413.0965

AlogP: 4.16

#Rotatable Bonds: 7

Polar Surface Area: 76.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: -1.20

References

1. Hoveyda HR, Fraser GL, Zoute L, Dutheuil G, Schils D, Brantis C, Lapin A, Parcq J, Guitard S, Lenoir F, Bousmaqui ME, Rorive S, Hospied S, Blanc S, Bernard J, Ooms F, McNelis JC, Olefsky JM..  (2018)  N-Thiazolylamide-based free fatty-acid 2 receptor agonists: Discovery, lead optimization and demonstration of off-target effect in a diabetes model.,  26  (18): [PMID:30253886] [10.1016/j.bmc.2018.09.015]

Source

Source(1):

• Scientific Literature