ID: ALA2229070

Max Phase: Preclinical

Molecular Formula: C23H27F3N8S

Molecular Weight: 504.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)nc(N2CCN(Cn3nc(C(F)(F)F)n(/N=C/c4ccc(C)c(C)c4)c3=S)CC2)n1

Standard InChI:  InChI=1S/C23H27F3N8S/c1-15-5-6-19(11-16(15)2)13-27-34-20(23(24,25)26)30-33(22(34)35)14-31-7-9-32(10-8-31)21-28-17(3)12-18(4)29-21/h5-6,11-13H,7-10,14H2,1-4H3/b27-13+

Standard InChI Key:  CWCJDISWLBZMET-UVHMKAGCSA-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: 504.59

Molecular Weight (Monoisotopic): 504.2031

AlogP: 4.12

#Rotatable Bonds: 5

Polar Surface Area: 67.37

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.34

CX LogP: 5.74

CX LogD: 5.74

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -2.03

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