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ID: ALA2144939
Max Phase: Preclinical
Molecular Formula: C21H26N2O4S
Molecular Weight: 402.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCS(=O)(=O)NC(=O)C1(C)CCN(C(=O)Cc2cccc3ccccc23)C1
Standard InChI: InChI=1S/C21H26N2O4S/c1-3-13-28(26,27)22-20(25)21(2)11-12-23(15-21)19(24)14-17-9-6-8-16-7-4-5-10-18(16)17/h4-10H,3,11-15H2,1-2H3,(H,22,25)
Standard InChI Key: ZIHGVXQJDVWJDS-UHFFFAOYSA-N
Associated Targets(Human)
Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
Associated Targets(non-human)
Aberrant vpr protein 14595 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: 402.52 | Molecular Weight (Monoisotopic): 402.1613 | AlogP: 2.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.55 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.97 | CX Basic pKa: | CX LogP: 2.29 | CX LogD: 1.35 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.80 | Np Likeness Score: -0.82 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):