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ID: ALA2004983
Max Phase: Preclinical
Molecular Formula: C16H14ClN3OS
Molecular Weight: 331.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCNc1nc2cc(-c3cccc(Cl)c3)sc2c(=O)n1C
Standard InChI: InChI=1S/C16H14ClN3OS/c1-3-7-18-16-19-12-9-13(10-5-4-6-11(17)8-10)22-14(12)15(21)20(16)2/h3-6,8-9H,1,7H2,2H3,(H,18,19)
Standard InChI Key: VJHZTXRFXDULKU-UHFFFAOYSA-N
Associated Targets(Human)
DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
DNA dC->dU-editing enzyme APOBEC-3G 12481 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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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: 331.83 | Molecular Weight (Monoisotopic): 331.0546 | AlogP: 3.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.43 | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: -1.78 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):