ID: ALA2229064

Max Phase: Preclinical

Molecular Formula: C22H25F3N8S

Molecular Weight: 490.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccnc(N2CCN(Cn3nc(C(F)(F)F)n(/N=C/c4ccc(C)c(C)c4)c3=S)CC2)n1

Standard InChI:  InChI=1S/C22H25F3N8S/c1-15-4-5-18(12-16(15)2)13-27-33-19(22(23,24)25)29-32(21(33)34)14-30-8-10-31(11-9-30)20-26-7-6-17(3)28-20/h4-7,12-13H,8-11,14H2,1-3H3/b27-13+

Standard InChI Key:  XKJWWQRYNPCJFU-UVHMKAGCSA-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: 490.56

Molecular Weight (Monoisotopic): 490.1875

AlogP: 3.81

#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: 3.87

CX LogP: 5.61

CX LogD: 5.61

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -2.16

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