ID: ALA2229061

Max Phase: Preclinical

Molecular Formula: C20H21F3N8S

Molecular Weight: 462.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccnc(N2CCN(Cn3nc(C(F)(F)F)n(/N=C/c4ccccc4)c3=S)CC2)n1

Standard InChI:  InChI=1S/C20H21F3N8S/c1-15-7-8-24-18(26-15)29-11-9-28(10-12-29)14-30-19(32)31(17(27-30)20(21,22)23)25-13-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3/b25-13+

Standard InChI Key:  FHKFSRYFGGGJJX-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: 462.51

Molecular Weight (Monoisotopic): 462.1562

AlogP: 3.19

#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: 4.58

CX LogD: 4.58

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: -2.17

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