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ID: ALA2001316
Max Phase: Preclinical
Molecular Formula: C16H18N4O3
Molecular Weight: 314.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cccc(/C=N/NC(=O)c2cc(C3CC3)[nH]n2)c1O
Standard InChI: InChI=1S/C16H18N4O3/c1-2-23-14-5-3-4-11(15(14)21)9-17-20-16(22)13-8-12(18-19-13)10-6-7-10/h3-5,8-10,21H,2,6-7H2,1H3,(H,18,19)(H,20,22)/b17-9+
Standard InChI Key: MEXIFMUBPYFJES-RQZCQDPDSA-N
Associated Targets(Human)
Ras-related protein Rab-9A 22488 Activities
Niemann-Pick C1 protein 18985 Activities
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Cellular tumor antigen p53 48468 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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Chromobox protein homolog 1 92434 Activities
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HepG2 196354 Activities
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Nuclear receptor coactivator 3 240 Activities
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Nuclear receptor coactivator 1 241 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Glycoprotein hormones alpha chain 29278 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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Plasmodium falciparum 966862 Activities
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INS1 2867 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Alpha trans-inducing protein (VP16) 945 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: 314.35 | Molecular Weight (Monoisotopic): 314.1379 | AlogP: 2.16 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.88 | CX Basic pKa: 1.43 | CX LogP: 2.17 | CX LogD: 2.16 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.56 | Np Likeness Score: -1.78 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):