ID: ALA2229071

Max Phase: Preclinical

Molecular Formula: C21H22ClF3N8S

Molecular Weight: 510.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)nc(N2CCN(Cn3nc(C(F)(F)F)n(/N=C/c4ccc(Cl)cc4)c3=S)CC2)n1

Standard InChI:  InChI=1S/C21H22ClF3N8S/c1-14-11-15(2)28-19(27-14)31-9-7-30(8-10-31)13-32-20(34)33(18(29-32)21(23,24)25)26-12-16-3-5-17(22)6-4-16/h3-6,11-12H,7-10,13H2,1-2H3/b26-12+

Standard InChI Key:  ZUZBOTJJBNAHLL-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: 510.98

Molecular Weight (Monoisotopic): 510.1329

AlogP: 4.16

#Rotatable Bonds: 5

Polar Surface Area: 67.37

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.34

CX LogP: 5.31

CX LogD: 5.31

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -2.13

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