ID: ALA3621479

Max Phase: Preclinical

Molecular Formula: C16H15F2N5

Molecular Weight: 315.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(N(Cc2nnn[nH]2)Cc2ccc(F)cc2F)cc1

Standard InChI:  InChI=1S/C16H15F2N5/c1-11-2-6-14(7-3-11)23(10-16-19-21-22-20-16)9-12-4-5-13(17)8-15(12)18/h2-8H,9-10H2,1H3,(H,19,20,21,22)

Standard InChI Key:  UKNAQYOAAQODOW-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: 315.33

Molecular Weight (Monoisotopic): 315.1296

AlogP: 2.99

#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: 3.66

CX LogD: 2.06

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -2.12

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