ID: ALA2229056

Max Phase: Preclinical

Molecular Formula: C30H32F6N10S2

Molecular Weight: 710.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(/C=N/n2c(C(F)(F)F)nn(CN3CCN(Cn4nc(C(F)(F)F)n(/N=C/c5ccc(C)c(C)c5)c4=S)CC3)c2=S)cc1C

Standard InChI:  InChI=1S/C30H32F6N10S2/c1-19-5-7-23(13-21(19)3)15-37-45-25(29(31,32)33)39-43(27(45)47)17-41-9-11-42(12-10-41)18-44-28(48)46(26(40-44)30(34,35)36)38-16-24-8-6-20(2)22(4)14-24/h5-8,13-16H,9-12,17-18H2,1-4H3/b37-15+,38-16+

Standard InChI Key:  HAEKTSFAKPBOKN-SMXMXQJSSA-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: 710.78

Molecular Weight (Monoisotopic): 710.2157

AlogP: 6.41

#Rotatable Bonds: 8

Polar Surface Area: 76.70

Molecular Species: NEUTRAL

HBA: 12

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.93

CX LogP: 9.62

CX LogD: 9.62

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.12

Np Likeness Score: -1.10

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