ID: ALA2229055

Max Phase: Preclinical

Molecular Formula: C28H28F6N10O2S2

Molecular Weight: 714.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=N/n2c(C(F)(F)F)nn(CN3CCN(Cn4nc(C(F)(F)F)n(/N=C/c5ccc(OC)cc5)c4=S)CC3)c2=S)cc1

Standard InChI:  InChI=1S/C28H28F6N10O2S2/c1-45-21-7-3-19(4-8-21)15-35-43-23(27(29,30)31)37-41(25(43)47)17-39-11-13-40(14-12-39)18-42-26(48)44(24(38-42)28(32,33)34)36-16-20-5-9-22(46-2)10-6-20/h3-10,15-16H,11-14,17-18H2,1-2H3/b35-15+,36-16+

Standard InChI Key:  RIDGCPBVMDLPMQ-KTGRAOHMSA-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: 714.72

Molecular Weight (Monoisotopic): 714.1742

AlogP: 5.19

#Rotatable Bonds: 10

Polar Surface Area: 95.16

Molecular Species: NEUTRAL

HBA: 14

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 3.93

CX LogP: 7.25

CX LogD: 7.25

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.13

Np Likeness Score: -1.01

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