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ID: ALA1715163
Max Phase: Preclinical
Molecular Formula: C18H18N4O7
Molecular Weight: 402.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1ccc(NC(N)=O)cc1
Standard InChI: InChI=1S/C18H18N4O7/c1-10(29-17(24)11-3-5-12(6-4-11)20-18(19)25)16(23)21-14-9-13(22(26)27)7-8-15(14)28-2/h3-10H,1-2H3,(H,21,23)(H3,19,20,25)
Standard InChI Key: RRMPSZSSURGUGD-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: 402.36 | Molecular Weight (Monoisotopic): 402.1175 | AlogP: 2.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 162.89 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.11 | CX Basic pKa: | CX LogP: 2.14 | CX LogD: 2.14 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.36 | Np Likeness Score: -1.53 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):