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ID: ALA3785487
Max Phase: Preclinical
Molecular Formula: C24H23N7O3
Molecular Weight: 457.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(C(=O)NNc3ccccc3)n2)cc1
Standard InChI: InChI=1S/C24H23N7O3/c1-33-19-12-8-16(9-13-19)25-23-27-21(22(32)31-30-18-6-4-3-5-7-18)28-24(29-23)26-17-10-14-20(34-2)15-11-17/h3-15,30H,1-2H3,(H,31,32)(H2,25,26,27,28,29)
Standard InChI Key: XLMJQSJGJBYRKP-UHFFFAOYSA-N
Associated Targets(Human)
UBE2B Tchem Ubiquitin-conjugating enzyme E2 B (17 Activities)
A2780 (11979 Activities)
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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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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: 457.49 | Molecular Weight (Monoisotopic): 457.1862 | AlogP: 4.13 | #Rotatable Bonds: 9 |
| Polar Surface Area: 122.32 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.75 | CX Basic pKa: 1.14 | CX LogP: 4.74 | CX LogD: 4.72 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.27 | Np Likeness Score: -1.04 |
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):