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ID: ALA3189354
Max Phase: Preclinical
Molecular Formula: C17H18N2O5
Molecular Weight: 330.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=N/C(CO)C(O)c2ccc([N+](=O)[O-])cc2)cc1
Standard InChI: InChI=1S/C17H18N2O5/c1-24-15-8-2-12(3-9-15)10-18-16(11-20)17(21)13-4-6-14(7-5-13)19(22)23/h2-10,16-17,20-21H,11H2,1H3/b18-10+
Standard InChI Key: UGPNXGYAEZANPN-VCHYOVAHSA-N
Associated Targets(Human)
Arachidonate 12-lipoxygenase 3262 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Serine-protein kinase ATM 4198 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C19 29246 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 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
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Properties
| Molecular Weight: 330.34 | Molecular Weight (Monoisotopic): 330.1216 | AlogP: 2.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.31 | CX Basic pKa: 4.22 | CX LogP: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.46 | Np Likeness Score: -0.34 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):