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ID: ALA1730395
Max Phase: Preclinical
Molecular Formula: C20H19N3O7
Molecular Weight: 413.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(N2CCCC2=O)cc1
Standard InChI: InChI=1S/C20H19N3O7/c1-29-17-11-15(23(27)28)8-9-16(17)21-18(24)12-30-20(26)13-4-6-14(7-5-13)22-10-2-3-19(22)25/h4-9,11H,2-3,10,12H2,1H3,(H,21,24)
Standard InChI Key: ATLWONLMUWLQOB-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: 413.39 | Molecular Weight (Monoisotopic): 413.1223 | AlogP: 2.53 | #Rotatable Bonds: 7 |
| Polar Surface Area: 128.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.08 | CX Basic pKa: | CX LogP: 2.00 | CX LogD: 2.00 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.42 | Np Likeness Score: -1.81 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):