ID: ALA3621481

Max Phase: Preclinical

Molecular Formula: C16H15Cl2N5O

Molecular Weight: 364.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(N(Cc2nnn[nH]2)Cc2ccc(Cl)cc2Cl)cc1

Standard InChI:  InChI=1S/C16H15Cl2N5O/c1-24-14-6-4-13(5-7-14)23(10-16-19-21-22-20-16)9-11-2-3-12(17)8-15(11)18/h2-8H,9-10H2,1H3,(H,19,20,21,22)

Standard InChI Key:  UVMUOXIZZAHAFI-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: 364.24

Molecular Weight (Monoisotopic): 363.0654

AlogP: 3.72

#Rotatable Bonds: 6

Polar Surface Area: 66.93

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.11

CX Basic pKa:

CX LogP: 3.91

CX LogD: 2.31

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -1.78

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