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ID: ALA1523347
Max Phase: Preclinical
Molecular Formula: C21H18N4O2S2
Molecular Weight: 422.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cnnc1SC1c2cccc3cccc(c23)C1NS(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C21H18N4O2S2/c1-25-13-22-23-21(25)28-20-17-12-6-8-14-7-5-11-16(18(14)17)19(20)24-29(26,27)15-9-3-2-4-10-15/h2-13,19-20,24H,1H3
Standard InChI Key: FGWXANCJYIKIKW-UHFFFAOYSA-N
Associated Targets(Human)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
HK1 Tchem Hexokinase type I (266 Activities)
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HKDC1 Tbio Putative hexokinase HKDC1 (676 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HEK293 (82097 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 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: 422.54 | Molecular Weight (Monoisotopic): 422.0871 | AlogP: 3.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.88 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.16 | CX Basic pKa: 1.75 | CX LogP: 3.36 | CX LogD: 3.36 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -1.22 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):