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ID: ALA1718734
Max Phase: Preclinical
Molecular Formula: C18H15N3O7S
Molecular Weight: 417.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2
Standard InChI: InChI=1S/C18H15N3O7S/c1-27-14-7-11(21(25)26)3-4-12(14)19-16(22)8-28-18(24)10-2-5-15-13(6-10)20-17(23)9-29-15/h2-7H,8-9H2,1H3,(H,19,22)(H,20,23)
Standard InChI Key: PTJOVZQFQNDNKR-UHFFFAOYSA-N
Associated Targets(Human)
Eukaryotic translation initiation factor 4H 242 Activities
Polyadenylate-binding protein 1 2615 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: 417.40 | Molecular Weight (Monoisotopic): 417.0631 | AlogP: 2.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 136.87 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.39 | CX Basic pKa: | CX LogP: 1.93 | CX LogD: 1.93 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.42 | Np Likeness Score: -1.82 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):