ID: ALA5284951
Chembl Id: CHEMBL5284951
Max Phase: Preclinical
Molecular Formula: C11H11ClN2O4
Molecular Weight: 270.67
Associated Items:
Canonical SMILES: O=c1[nH]c(=O)c2c(CCCCCl)cc(=O)oc2[nH]1
Standard InChI: InChI=1S/C11H11ClN2O4/c12-4-2-1-3-6-5-7(15)18-10-8(6)9(16)13-11(17)14-10/h5H,1-4H2,(H2,13,14,16,17)
Standard InChI Key: SAJIQNNNWCCCRQ-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 270.67 | Molecular Weight (Monoisotopic): 270.0407 | AlogP: 0.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.53 | CX Basic pKa: ┄ | CX LogP: 0.87 | CX LogD: 0.64 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.63 | Np Likeness Score: 0.04 |
| 1. Elattar KM, El-Khateeb AY, Hamed SE.. (2022) Insights into the recent progress in the medicinal chemistry of pyranopyrimidine analogs., 13 (5.0): [PMID:35694689] [10.1039/d2md00076h] |
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