ID: ALA3621474

Max Phase: Preclinical

Molecular Formula: C15H13F2N5

Molecular Weight: 301.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1ccc(CN(Cc2nnn[nH]2)c2ccccc2)c(F)c1

Standard InChI:  InChI=1S/C15H13F2N5/c16-12-7-6-11(14(17)8-12)9-22(10-15-18-20-21-19-15)13-4-2-1-3-5-13/h1-8H,9-10H2,(H,18,19,20,21)

Standard InChI Key:  WEWGIPKJNQDYDR-UHFFFAOYSA-N

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

Properties

Molecular Weight: 301.30

Molecular Weight (Monoisotopic): 301.1139

AlogP: 2.68

#Rotatable Bonds: 5

Polar Surface Area: 57.70

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.11

CX Basic pKa:

CX LogP: 3.14

CX LogD: 1.54

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -2.12

References

1. Dai L, Zhang H, Nagarajan S, Rasheed S, Zhou C.  (2015)  Synthesis of tetrazole compounds as a novel type of potential antimicrobial agents and their synergistic effects with clinical drugs and interactions with calf thymus DNA,  6  (1): [10.1039/C4MD00266K]

Source

Source(1):

• Scientific Literature