2-(2-Chlorophenyl)-N-(6-(trifluoromethyl)benzothiazol-2-yl)-acetamide

ID: ALA3235542

Chembl Id: CHEMBL3235542

PubChem CID: 77106467

Max Phase: Preclinical

Molecular Formula: C16H10ClF3N2OS

Molecular Weight: 370.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccccc1Cl)Nc1nc2ccc(C(F)(F)F)cc2s1

Standard InChI:  InChI=1S/C16H10ClF3N2OS/c17-11-4-2-1-3-9(11)7-14(23)22-15-21-12-6-5-10(16(18,19)20)8-13(12)24-15/h1-6,8H,7H2,(H,21,22,23)

Standard InChI Key:  HXHBWAKMASIKBO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3235542

   N-(6-trifluoromethylbenzothiazole-2-yl)-2-(2-chlorophenyl)acetamide

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: 370.78

Molecular Weight (Monoisotopic): 370.0154

AlogP: 5.15

#Rotatable Bonds: 3

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.88

CX Basic pKa:

CX LogP: 5.35

CX LogD: 5.24

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.69

Np Likeness Score: -2.61

References

1. Salado IG, Redondo M, Bello ML, Perez C, Liachko NF, Kraemer BC, Miguel L, Lecourtois M, Gil C, Martinez A, Perez DI..  (2014)  Protein kinase CK-1 inhibitors as new potential drugs for amyotrophic lateral sclerosis.,  57  (6): [PMID:24592867] [10.1021/jm500065f]

Source

Source(1):

• Scientific Literature