ID: ALA5219915
Chembl Id: CHEMBL5219915
PubChem CID: 101902067
Max Phase: Preclinical
Molecular Formula: C18H17ClN2O2
Molecular Weight: 328.80
Associated Items:
Canonical SMILES: COc1ccc2nc3cc(Cl)ccc3c(N3CCOCC3)c2c1
Standard InChI: InChI=1S/C18H17ClN2O2/c1-22-13-3-5-16-15(11-13)18(21-6-8-23-9-7-21)14-4-2-12(19)10-17(14)20-16/h2-5,10-11H,6-9H2,1H3
Standard InChI Key: PGPYQARORQHVPM-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 |
|---|
| Molecular Weight: 328.80 | Molecular Weight (Monoisotopic): 328.0979 | AlogP: 3.89 | #Rotatable Bonds: 2 |
| Polar Surface Area: 34.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.27 | CX LogP: 3.84 | CX LogD: 2.98 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: -1.21 |
| 1. Rank L, Puhl AC, Havener TM, Anderson E, Foil DH, Zorn KM, Monakhova N, Riabova O, Hickey AJ, Makarov V, Ekins S.. (2022) Multiple approaches to repurposing drugs for neuroblastoma., 73 [PMID:36208544] [10.1016/j.bmc.2022.117043] |
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