ID: ALA2229063

Max Phase: Preclinical

Molecular Formula: C21H23F3N8OS

Molecular Weight: 492.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=N/n2c(C(F)(F)F)nn(CN3CCN(c4nccc(C)n4)CC3)c2=S)cc1

Standard InChI:  InChI=1S/C21H23F3N8OS/c1-15-7-8-25-19(27-15)30-11-9-29(10-12-30)14-31-20(34)32(18(28-31)21(22,23)24)26-13-16-3-5-17(33-2)6-4-16/h3-8,13H,9-12,14H2,1-2H3/b26-13+

Standard InChI Key:  ZPDHZIHDWQDQAR-LGJNPRDNSA-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: 492.53

Molecular Weight (Monoisotopic): 492.1668

AlogP: 3.20

#Rotatable Bonds: 6

Polar Surface Area: 76.60

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.87

CX LogP: 4.42

CX LogD: 4.42

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -2.05

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