ID: ALA3621433

Max Phase: Preclinical

Molecular Formula: C16H14F2N2

Molecular Weight: 272.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(N(CC#N)Cc2ccc(F)cc2F)cc1

Standard InChI:  InChI=1S/C16H14F2N2/c1-12-2-6-15(7-3-12)20(9-8-19)11-13-4-5-14(17)10-16(13)18/h2-7,10H,9,11H2,1H3

Standard InChI Key:  CODPASSECLYTGJ-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: 272.30

Molecular Weight (Monoisotopic): 272.1125

AlogP: 3.80

#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: 4.14

CX LogD: 4.14

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -1.88

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