7-(2-Fluorobenzyl)-7H-[1,2,4]triazolo[4,3-a]perimidine

ID: ALA4074569

Chembl Id: CHEMBL4074569

PubChem CID: 137649427

Max Phase: Preclinical

Molecular Formula: C19H13FN4

Molecular Weight: 316.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccccc1Cn1c2cccc3cccc(c32)n2cnnc12

Standard InChI:  InChI=1S/C19H13FN4/c20-15-8-2-1-5-14(15)11-23-16-9-3-6-13-7-4-10-17(18(13)16)24-12-21-22-19(23)24/h1-10,12H,11H2

Standard InChI Key:  AUEZZDXOHVYPSX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4074569

   ---

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: 316.34

Molecular Weight (Monoisotopic): 316.1124

AlogP: 4.02

#Rotatable Bonds: 2

Polar Surface Area: 35.12

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.88

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 5

Heavy Atoms: 24

QED Weighted: 0.49

Np Likeness Score: -1.54

References

1. Zhang HJ, Wang XZ, Cao Q, Gong GH, Quan ZS..  (2017)  Design, synthesis, anti-inflammatory activity, and molecular docking studies of perimidine derivatives containing triazole.,  27  (18): [PMID:28823493] [10.1016/j.bmcl.2017.08.014]

Source

Source(1):

• Scientific Literature