| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2417833
Max Phase: Preclinical
Molecular Formula: C20H17FN6O4S
Molecular Weight: 456.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ncc(-c2ccc3nc(NC(C)=O)nn3c2)cc1NS(=O)(=O)c1ccc(F)cc1
Standard InChI: InChI=1S/C20H17FN6O4S/c1-12(28)23-20-24-18-8-3-13(11-27(18)25-20)14-9-17(19(31-2)22-10-14)26-32(29,30)16-6-4-15(21)5-7-16/h3-11,26H,1-2H3,(H,23,25,28)
Standard InChI Key: QBNYBMSPQYXIKK-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 91556 Activities
MCF7 126967 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CCRF S-180 1031 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: 456.46 | Molecular Weight (Monoisotopic): 456.1016 | AlogP: 2.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 127.58 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.57 | CX Basic pKa: 0.71 | CX LogP: 2.58 | CX LogD: 1.94 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: -2.03 |
References
| 1. Wang XM, Xu J, Li YP, Li H, Jiang CS, Yang GD, Lu SM, Zhang SQ.. (2013) Synthesis and anticancer activity evaluation of a series of [1,2,4]triazolo[1,5-a]pyridinylpyridines in vitro and in vivo., 67 [PMID:23871904] [10.1016/j.ejmech.2013.06.052] |
| 2. Wang XM, Mao S, Cao L, Xie XX, Xin MH, Lian JF, Cao YX, Zhang SQ.. (2015) Modification of N-(6-(2-methoxy-3-(4-fluorophenylsulfonamido)pyridin-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide as PI3Ks inhibitor by replacement of the acetamide group with alkylurea., 23 (17): [PMID:26210161] [10.1016/j.bmc.2015.07.017] |
Source
Source(1):