4-(((5-fluoro-6-(1H-1,2,4-triazol-5-yl)-1H-benzo[d]imidazol-2-yl)thio)methyl)benzoic acid

ID: ALA5273441

Chembl Id: CHEMBL5273441

Max Phase: Preclinical

Molecular Formula: C17H12FN5O2S

Molecular Weight: 369.38

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(CSc2nc3cc(F)c(-c4ncn[nH]4)cc3[nH]2)cc1

Standard InChI:  InChI=1S/C17H12FN5O2S/c18-12-6-14-13(5-11(12)15-19-8-20-23-15)21-17(22-14)26-7-9-1-3-10(4-2-9)16(24)25/h1-6,8H,7H2,(H,21,22)(H,24,25)(H,19,20,23)

Standard InChI Key:  YNHFPMYIGMUHGL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273441

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 369.38

Molecular Weight (Monoisotopic): 369.0696

AlogP: 3.48

#Rotatable Bonds: 5

Polar Surface Area: 107.55

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.80

CX Basic pKa: 4.40

CX LogP: 3.02

CX LogD: 0.51

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.46

Np Likeness Score: -1.86

References

1. Sharma S, Kumar D, Singh G, Monga V, Kumar B..  (2020)  Recent advancements in the development of heterocyclic anti-inflammatory agents.,  200  [PMID:32485533] [10.1016/j.ejmech.2020.112438]

Source

Source(1):

• Scientific Literature