ID: ALA1349304
Chembl Id: CHEMBL1349304
PubChem CID: 4520223
Max Phase: Preclinical
Molecular Formula: C18H29NO3
Molecular Weight: 307.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(CC)C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C18H29NO3/c1-3-15(4-2)17(21)22-11-16(20)19-18-8-12-5-13(9-18)7-14(6-12)10-18/h12-15H,3-11H2,1-2H3,(H,19,20)
Standard InChI Key: XLEIFVDTFWYINV-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: 307.43 | Molecular Weight (Monoisotopic): 307.2147 | AlogP: 3.05 | #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: 3.04 | CX LogD: 3.04 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -0.76 |
| 1. PubChem BioAssay data set, |
Source(1):
