ID: ALA3621429

Max Phase: Preclinical

Molecular Formula: C15H13FN2

Molecular Weight: 240.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CCN(Cc1ccc(F)cc1)c1ccccc1

Standard InChI:  InChI=1S/C15H13FN2/c16-14-8-6-13(7-9-14)12-18(11-10-17)15-4-2-1-3-5-15/h1-9H,11-12H2

Standard InChI Key:  HAOPOTSBHWFSSA-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: 240.28

Molecular Weight (Monoisotopic): 240.1063

AlogP: 3.36

#Rotatable Bonds: 4

Polar Surface Area: 27.03

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -1.75

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