ID: ALA2229069

Max Phase: Preclinical

Molecular Formula: C22H25F3N8OS

Molecular Weight: 506.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=N/n2c(C(F)(F)F)nn(CN3CCN(c4nc(C)cc(C)n4)CC3)c2=S)cc1

Standard InChI:  InChI=1S/C22H25F3N8OS/c1-15-12-16(2)28-20(27-15)31-10-8-30(9-11-31)14-32-21(35)33(19(29-32)22(23,24)25)26-13-17-4-6-18(34-3)7-5-17/h4-7,12-13H,8-11,14H2,1-3H3/b26-13+

Standard InChI Key:  JRTCVPRQIBPWLJ-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: 506.56

Molecular Weight (Monoisotopic): 506.1824

AlogP: 3.51

#Rotatable Bonds: 6

Polar Surface Area: 76.60

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.34

CX LogP: 4.55

CX LogD: 4.55

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -1.92

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