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ID: ALA2425295
Max Phase: Preclinical
Molecular Formula: C18H16F3N5O3
Molecular Weight: 407.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)c2nnn(-c3cccc(C(F)(F)F)c3)c2N)c(OC)c1
Standard InChI: InChI=1S/C18H16F3N5O3/c1-28-12-6-7-13(14(9-12)29-2)23-17(27)15-16(22)26(25-24-15)11-5-3-4-10(8-11)18(19,20)21/h3-9H,22H2,1-2H3,(H,23,27)
Standard InChI Key: COGAVGFHIULHDK-UHFFFAOYSA-N
Associated Targets(Human)
HOP-92 41141 Activities
K562 73714 Activities
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HL-60(TB) 4309 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 407.35 | Molecular Weight (Monoisotopic): 407.1205 | AlogP: 3.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.67 | 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] |
Source
Source(1):