ID: ALA1869079
Chembl Id: CHEMBL1869079
PubChem CID: 49795598
Max Phase: Preclinical
Molecular Formula: C21H23NO3
Molecular Weight: 337.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2coc3c(C(=O)NCC(C)C)cccc23)c(C)c1
Standard InChI: InChI=1S/C21H23NO3/c1-13(2)11-22-21(23)18-7-5-6-17-19(12-25-20(17)18)16-9-8-15(24-4)10-14(16)3/h5-10,12-13H,11H2,1-4H3,(H,22,23)
Standard InChI Key: UNROJIGMPLORQO-UHFFFAOYSA-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: 337.42 | Molecular Weight (Monoisotopic): 337.1678 | AlogP: 4.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.47 | 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: 4.45 | CX LogD: 4.45 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -0.44 |
| 1. PubChem BioAssay data set, |
Source(1):
