ID: ALA3621477

Max Phase: Preclinical

Molecular Formula: C15H14ClN5

Molecular Weight: 299.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(CN(Cc2nnn[nH]2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C15H14ClN5/c16-13-8-6-12(7-9-13)10-21(11-15-17-19-20-18-15)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,17,18,19,20)

Standard InChI Key:  PIVINLYAZMJZPO-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: 299.76

Molecular Weight (Monoisotopic): 299.0938

AlogP: 3.06

#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: 3.46

CX LogD: 1.86

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -1.92

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