ID: ALA2229072

Max Phase: Preclinical

Molecular Formula: C21H22F3N9O2S

Molecular Weight: 521.53

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H22F3N9O2S/c1-14-11-15(2)27-19(26-14)30-9-7-29(8-10-30)13-31-20(36)32(18(28-31)21(22,23)24)25-12-16-5-3-4-6-17(16)33(34)35/h3-6,11-12H,7-10,13H2,1-2H3/b25-12+

Standard InChI Key:  NFMXPRDFVPTQNC-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: 521.53

Molecular Weight (Monoisotopic): 521.1569

AlogP: 3.41

#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: 4.34

CX LogP: 4.65

CX LogD: 4.65

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.21

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