5-((3-chloro-2-methylphenoxy)methyl)-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

ID: ALA4560388

Chembl Id: CHEMBL4560388

Cas Number: 1227413-92-4

PubChem CID: 58448012

Max Phase: Preclinical

Molecular Formula: C19H15ClN4O2

Molecular Weight: 366.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(Cl)cccc1OCc1cc(=O)n2nc(-c3ccccc3)nc2[nH]1

Standard InChI:  InChI=1S/C19H15ClN4O2/c1-12-15(20)8-5-9-16(12)26-11-14-10-17(25)24-19(21-14)22-18(23-24)13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,21,22,23)

Standard InChI Key:  DHVPJCVPOZYDTH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4560388

   Fabp4/5-IN-2

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 366.81

Molecular Weight (Monoisotopic): 366.0884

AlogP: 3.63

#Rotatable Bonds: 4

Polar Surface Area: 72.28

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.25

CX Basic pKa:

CX LogP: 5.29

CX LogD: 5.29

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -1.41

References

1. He Y, Dou H, Gao D, Wang T, Zhang M, Wang H, Li Y..  (2019)  Identification of new dual FABP4/5 inhibitors based on a naphthalene-1-sulfonamide FABP4 inhibitor.,  27  (19): [PMID:31420256] [10.1016/j.bmc.2019.07.031]

2. Floresta G, Pistarà V, Amata E, Dichiara M, Marrazzo A, Prezzavento O, Rescifina A..  (2017)  Adipocyte fatty acid binding protein 4 (FABP4) inhibitors. A comprehensive systematic review.,  138  [PMID:28738306] [10.1016/j.ejmech.2017.07.022]

Source

Source(1):

• Scientific Literature