ID: ALA4177144

Max Phase: Preclinical

Molecular Formula: C22H24N8OS2

Molecular Weight: 480.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCSc1nc(NNC(=S)Nc2cccc(OC)c2)c2nnn(Cc3ccccc3)c2n1

Standard InChI:  InChI=1S/C22H24N8OS2/c1-3-12-33-22-24-19(27-28-21(32)23-16-10-7-11-17(13-16)31-2)18-20(25-22)30(29-26-18)14-15-8-5-4-6-9-15/h4-11,13H,3,12,14H2,1-2H3,(H2,23,28,32)(H,24,25,27)

Standard InChI Key:  XUBOEEUAQFWMNR-UHFFFAOYSA-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: 480.62

Molecular Weight (Monoisotopic): 480.1514

AlogP: 4.09

#Rotatable Bonds: 9

Polar Surface Area: 101.81

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.11

CX Basic pKa: 0.40

CX LogP: 6.01

CX LogD: 6.01

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.14

Np Likeness Score: -2.41

References

1. Geng PF, Liu XQ, Zhao TQ, Wang CC, Li ZH, Zhang J, Wei HM, Hu B, Ma LY, Liu HM..  (2018)  Design, synthesis and in vitro biological evaluation of novel [1,2,3]triazolo[4,5-d]pyrimidine derivatives containing a thiosemicarbazide moiety.,  146  [PMID:29407946] [10.1016/j.ejmech.2018.01.031]

Source

Source(1):

• Scientific Literature