ID: ALA2229066

Max Phase: Preclinical

Molecular Formula: C20H20F3N9O2S

Molecular Weight: 507.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccnc(N2CCN(Cn3nc(C(F)(F)F)n(/N=C/c4ccccc4[N+](=O)[O-])c3=S)CC2)n1

Standard InChI:  InChI=1S/C20H20F3N9O2S/c1-14-6-7-24-18(26-14)29-10-8-28(9-11-29)13-30-19(35)31(17(27-30)20(21,22)23)25-12-15-4-2-3-5-16(15)32(33)34/h2-7,12H,8-11,13H2,1H3/b25-12+

Standard InChI Key:  VPJXORWJZBVXBB-BRJLIKDPSA-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: 507.50

Molecular Weight (Monoisotopic): 507.1413

AlogP: 3.10

#Rotatable Bonds: 6

Polar Surface Area: 110.51

Molecular Species: NEUTRAL

HBA: 11

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.87

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.22

Np Likeness Score: -2.30

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