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ID: ALA3787519
Max Phase: Preclinical
Molecular Formula: C11H13N7O2
Molecular Weight: 275.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nc(N)nc(C(=O)NN)n2)cc1
Standard InChI: InChI=1S/C11H13N7O2/c1-20-7-4-2-6(3-5-7)14-11-16-8(9(19)18-13)15-10(12)17-11/h2-5H,13H2,1H3,(H,18,19)(H3,12,14,15,16,17)
Standard InChI Key: SODDJUPUYKJRRZ-UHFFFAOYSA-N
Associated Targets(Human)
A2780 (11979 Activities)
MCF7 (126967 Activities)
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MDA-MB-231 (73002 Activities)
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A549 (127892 Activities)
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HT-29 (80576 Activities)
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UBE2B Tchem Ubiquitin-conjugating enzyme E2 B (17 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: 275.27 | Molecular Weight (Monoisotopic): 275.1131 | AlogP: -0.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 141.07 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.86 | CX Basic pKa: 2.61 | CX LogP: 0.69 | CX LogD: 0.67 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.34 | Np Likeness Score: -1.47 |
References
| 1. Kothayer H, Spencer SM, Tripathi K, Westwell AD, Palle K.. (2016) Synthesis and in vitro anticancer evaluation of some 4,6-diamino-1,3,5-triazine-2-carbohydrazides as Rad6 ubiquitin conjugating enzyme inhibitors., 26 (8): [PMID:26965855] [10.1016/j.bmcl.2016.02.085] |
Source
Source(1):