ID: ALA2229053

Max Phase: Preclinical

Molecular Formula: C26H24F6N10S2

Molecular Weight: 654.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  FC(F)(F)c1nn(CN2CCN(Cn3nc(C(F)(F)F)n(/N=C/c4ccccc4)c3=S)CC2)c(=S)n1/N=C/c1ccccc1

Standard InChI:  InChI=1S/C26H24F6N10S2/c27-25(28,29)21-35-39(23(43)41(21)33-15-19-7-3-1-4-8-19)17-37-11-13-38(14-12-37)18-40-24(44)42(22(36-40)26(30,31)32)34-16-20-9-5-2-6-10-20/h1-10,15-16H,11-14,17-18H2/b33-15+,34-16+

Standard InChI Key:  QYHCQJOUSQJSQX-KXJQYHRCSA-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: 654.67

Molecular Weight (Monoisotopic): 654.1531

AlogP: 5.18

#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: 7.56

CX LogD: 7.56

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.15

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