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ID: ALA1725665
Max Phase: Preclinical
Molecular Formula: C20H22N4O2S
Molecular Weight: 382.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCSCCC(=O)NN=Cc1ccccc1)NN=Cc1ccccc1
Standard InChI: InChI=1S/C20H22N4O2S/c25-19(23-21-15-17-7-3-1-4-8-17)11-13-27-14-12-20(26)24-22-16-18-9-5-2-6-10-18/h1-10,15-16H,11-14H2,(H,23,25)(H,24,26)
Standard InChI Key: FMVOKYHMOJAAIR-UHFFFAOYSA-N
Associated Targets(Human)
Glucose-6-phosphate 1-dehydrogenase 778 Activities
DNA polymerase iota 116820 Activities
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Geminin 128009 Activities
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Associated Targets(non-human)
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 1761 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: 382.49 | Molecular Weight (Monoisotopic): 382.1463 | AlogP: 2.80 | #Rotatable Bonds: 10 |
| Polar Surface Area: 82.92 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.55 | CX Basic pKa: 2.28 | CX LogP: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.38 | Np Likeness Score: -1.19 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):