ID: ALA2229059

Max Phase: Preclinical

Molecular Formula: C19H18F4N8S

Molecular Weight: 466.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1ccccc1/C=N/n1c(C(F)(F)F)nn(CN2CCN(c3ncccn3)CC2)c1=S

Standard InChI:  InChI=1S/C19H18F4N8S/c20-15-5-2-1-4-14(15)12-26-31-16(19(21,22)23)27-30(18(31)32)13-28-8-10-29(11-9-28)17-24-6-3-7-25-17/h1-7,12H,8-11,13H2/b26-12+

Standard InChI Key:  WABFPTRHRREZLA-RPPGKUMJSA-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: 466.47

Molecular Weight (Monoisotopic): 466.1311

AlogP: 3.02

#Rotatable Bonds: 5

Polar Surface Area: 67.37

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.72

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.33

Np Likeness Score: -2.29

References

1. Wang BL, Shi YX, Ma Y, Liu XH, Li YH, Song HB, Li BJ, Li ZM..  (2010)  Synthesis and biological activity of some novel trifluoromethyl-substituted 1,2,4-triazole and bis(1,2,4-triazole) Mannich bases containing piperazine rings.,  58  (9): [PMID:20384340] [10.1021/jf100300a]

Source

Source(1):

• Scientific Literature