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ID: ALA1985696
Max Phase: Preclinical
Molecular Formula: C20H18N8O3
Molecular Weight: 418.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)cc1
Standard InChI: InChI=1S/C20H18N8O3/c1-12(13-8-10-15(30-2)11-9-13)22-24-20(29)16-17(14-6-4-3-5-7-14)28(27-23-16)19-18(21)25-31-26-19/h3-11H,1-2H3,(H2,21,25)(H,24,29)/b22-12+
Standard InChI Key: WBEJUIIUYNERAB-WSDLNYQXSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
DNA polymerase beta 23632 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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26S proteasome non-ATPase regulatory subunit 14 475 Activities
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Matrix metalloproteinase-2 6627 Activities
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Low molecular weight phosphotyrosine protein phosphatase 1161 Activities
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Ataxin-2 54410 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 Activities
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Thrombin 1630 Activities
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Beta Lactamase 819 Activities
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Beta-lactamase 551 Activities
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Beta-lactamase 217 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: 418.42 | Molecular Weight (Monoisotopic): 418.1502 | AlogP: 2.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 146.34 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.38 | CX Basic pKa: 1.62 | CX LogP: 2.26 | CX LogD: 2.25 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: -1.94 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):