Standard InChI: InChI=1S/C21H19N5O2S/c1-14-19(24-25-26(14)17-10-6-7-11-18(17)28-2)20(27)23-21-22-13-16(29-21)12-15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3,(H,22,23,27)
Standard InChI Key: FSABCNXEBJATRI-UHFFFAOYSA-N
Associated Targets(Human)
UO-31 46270 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
OVCAR-8 47708 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
U-251 51189 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
SNB-75 44215 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
SF-268 49410 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
HOP-62 47048 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
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
Drug Indications
MESH ID
MESH Heading
EFO IDs
EFO Terms
Max Phase for Indication
References
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Properties
Molecular Weight: 405.48
Molecular Weight (Monoisotopic): 405.1259
AlogP: 3.88
#Rotatable Bonds: 6
Polar Surface Area: 81.93
Molecular Species: NEUTRAL
HBA: 7
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.05
CX Basic pKa: 0.21
CX LogP: 4.77
CX LogD: 4.76
Aromatic Rings: 4
Heavy Atoms: 29
QED Weighted: 0.53
Np Likeness Score: -2.18
References
1.Pokhodylo N, Shyyka O, Matiychuk V. (2013) Synthesis and anticancer activity evaluation of new 1,2,3-triazole-4-carboxamide derivatives, [10.1007/s00044-013-0841-8]
