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ID: ALA3192228
Max Phase: Preclinical
Molecular Formula: C19H22N4O5S
Molecular Weight: 418.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1/C=N/NC(=O)CNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
Standard InChI: InChI=1S/C19H22N4O5S/c1-23(2)29(26,27)16-10-8-14(9-11-16)19(25)20-13-18(24)22-21-12-15-6-4-5-7-17(15)28-3/h4-12H,13H2,1-3H3,(H,20,25)(H,22,24)/b21-12+
Standard InChI Key: CVUDLEQRQXLWIE-CIAFOILYSA-N
Associated Targets(Human)
Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
Geminin 128009 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 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: 418.48 | Molecular Weight (Monoisotopic): 418.1311 | AlogP: 0.83 | #Rotatable Bonds: 8 |
| Polar Surface Area: 117.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.69 | CX Basic pKa: 0.74 | CX LogP: 0.75 | CX LogD: 0.75 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.99 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):