ID: ALA2229065

Max Phase: Preclinical

Molecular Formula: C20H20ClF3N8S

Molecular Weight: 496.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccnc(N2CCN(Cn3nc(C(F)(F)F)n(/N=C/c4ccc(Cl)cc4)c3=S)CC2)n1

Standard InChI:  InChI=1S/C20H20ClF3N8S/c1-14-6-7-25-18(27-14)30-10-8-29(9-11-30)13-31-19(33)32(17(28-31)20(22,23)24)26-12-15-2-4-16(21)5-3-15/h2-7,12H,8-11,13H2,1H3/b26-12+

Standard InChI Key:  QJNFHXSXVVIBIK-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: 496.95

Molecular Weight (Monoisotopic): 496.1172

AlogP: 3.85

#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: 5.18

CX LogD: 5.18

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -2.27

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