ID: ALA3621434

Max Phase: Preclinical

Molecular Formula: C16H14F2N2O

Molecular Weight: 288.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(N(CC#N)Cc2ccc(F)cc2F)cc1

Standard InChI:  InChI=1S/C16H14F2N2O/c1-21-15-6-4-14(5-7-15)20(9-8-19)11-12-2-3-13(17)10-16(12)18/h2-7,10H,9,11H2,1H3

Standard InChI Key:  IRMRYGYCCGCIEI-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: 288.30

Molecular Weight (Monoisotopic): 288.1074

AlogP: 3.50

#Rotatable Bonds: 5

Polar Surface Area: 36.26

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -1.67

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