2-(1-(4-Fluorobenzyl)-5-oxo-1H-1,2,4-triazol-4(5H)-yl)-4-methyl-N-(oxazol-2-ylmethyl)thiazole-5-carboxamide

ID: ALA3394681

Chembl Id: CHEMBL3394681

PubChem CID: 59481192

Max Phase: Preclinical

Molecular Formula: C18H15FN6O3S

Molecular Weight: 414.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1ncco1

Standard InChI:  InChI=1S/C18H15FN6O3S/c1-11-15(16(26)21-8-14-20-6-7-28-14)29-17(23-11)24-10-22-25(18(24)27)9-12-2-4-13(19)5-3-12/h2-7,10H,8-9H2,1H3,(H,21,26)

Standard InChI Key:  JDXPCOUDPIDYBT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3394681

   2-(1-(4-fluorobenzyl)-5-oxo-1H-1,2,4-triazol-4(5H)-yl)-4-methyl-N-(oxazol-2-ylmethyl)thiazole-5-carboxamide

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: 414.42

Molecular Weight (Monoisotopic): 414.0910

AlogP: 1.90

#Rotatable Bonds: 6

Polar Surface Area: 107.84

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.73

CX Basic pKa: ┄

CX LogP: 1.78

CX LogD: 1.78

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -2.17

References

1. Sun S, Zhang Z, Pokrovskaia N, Chowdhury S, Jia Q, Chang E, Khakh K, Kwan R, McLaren DG, Radomski CC, Ratkay LG, Fu J, Dales NA, Winther MD..  (2015)  Discovery of triazolone derivatives as novel, potent stearoyl-CoA desaturase-1 (SCD1) inhibitors.,  23  (3): [PMID:25555732] [10.1016/j.bmc.2014.12.014]

Source

Source(1):

• Scientific Literature