N-(5-chloro-6-fluoro-1H-benzo[d]imidazol-2-yl)-2-(2-(trifluoromethoxy)benzamido)thiazole-4-carboxamide

ID: ALA3763630

Chembl Id: CHEMBL3763630

PubChem CID: 127042448

Max Phase: Preclinical

Molecular Formula: C19H10ClF4N5O3S

Molecular Weight: 499.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc2cc(Cl)c(F)cc2[nH]1)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1

Standard InChI:  InChI=1S/C19H10ClF4N5O3S/c20-9-5-11-12(6-10(9)21)26-17(25-11)28-16(31)13-7-33-18(27-13)29-15(30)8-3-1-2-4-14(8)32-19(22,23)24/h1-7H,(H,27,29,30)(H2,25,26,28,31)

Standard InChI Key:  JOYNTQSZSZMZKH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3763630

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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: 499.83

Molecular Weight (Monoisotopic): 499.0129

AlogP: 5.22

#Rotatable Bonds: 5

Polar Surface Area: 109.00

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.59

CX Basic pKa: 2.56

CX LogP: 6.03

CX LogD: 6.03

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -2.08

References

1. Das D, Sikdar P, Bairagi M..  (2016)  Recent developments of 2-aminothiazoles in medicinal chemistry.,  109  [PMID:26771245] [10.1016/j.ejmech.2015.12.022]

Source

Source(1):

• Scientific Literature