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ID: ALA1999511
Max Phase: Preclinical
Molecular Formula: C23H19N3O4
Molecular Weight: 401.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C(=O)Nc2cccc(C(=O)N/N=C/c3ccc4c(c3)OCO4)c2)c1
Standard InChI: InChI=1S/C23H19N3O4/c1-15-4-2-5-17(10-15)22(27)25-19-7-3-6-18(12-19)23(28)26-24-13-16-8-9-20-21(11-16)30-14-29-20/h2-13H,14H2,1H3,(H,25,27)(H,26,28)/b24-13+
Standard InChI Key: VPRBPJLEYBNZRZ-ZMOGYAJESA-N
Associated Targets(Human)
Sentrin-specific protease 8 1687 Activities
Sentrin-specific protease 7 1073 Activities
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Sentrin-specific protease 6 1074 Activities
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Chromobox protein homolog 1 92434 Activities
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Caspase-3 3632 Activities
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Geminin 128009 Activities
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DNA dC->dU-editing enzyme APOBEC-3G 12481 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 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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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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: 401.42 | Molecular Weight (Monoisotopic): 401.1376 | AlogP: 3.74 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.33 | CX Basic pKa: 1.17 | CX LogP: 4.19 | CX LogD: 4.19 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: -1.50 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):