ID: ALA2229067

Max Phase: Preclinical

Molecular Formula: C21H23F3N8S

Molecular Weight: 476.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)nc(N2CCN(Cn3nc(C(F)(F)F)n(/N=C/c4ccccc4)c3=S)CC2)n1

Standard InChI:  InChI=1S/C21H23F3N8S/c1-15-12-16(2)27-19(26-15)30-10-8-29(9-11-30)14-31-20(33)32(18(28-31)21(22,23)24)25-13-17-6-4-3-5-7-17/h3-7,12-13H,8-11,14H2,1-2H3/b25-13+

Standard InChI Key:  YLVLINMXZGXVLX-DHRITJCHSA-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: 476.53

Molecular Weight (Monoisotopic): 476.1718

AlogP: 3.50

#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: 4.34

CX LogP: 4.71

CX LogD: 4.71

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -2.03

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