ID: ALA1539589
Chembl Id: CHEMBL1539589
PubChem CID: 3404486
Max Phase: Preclinical
Molecular Formula: C21H27NO3
Molecular Weight: 341.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(COC(=O)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)NCCc1ccccc1
Standard InChI: InChI=1S/C21H27NO3/c23-19(22-7-6-15-4-2-1-3-5-15)14-25-20(24)21-11-16-8-17(12-21)10-18(9-16)13-21/h1-5,16-18H,6-14H2,(H,22,23)/t16-,17+,18-,21?
Standard InChI Key: XOOXNWGRMZVHBF-IVRKQUHDSA-N
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| 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 |
| 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: 341.45 | Molecular Weight (Monoisotopic): 341.1991 | AlogP: 3.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.81 | Np Likeness Score: -0.77 |
| 1. PubChem BioAssay data set, |
Source(1):
