ID: ALA2141046
Chembl Id: CHEMBL2141046
PubChem CID: 4221523
Max Phase: Preclinical
Molecular Formula: C22H34O3
Molecular Weight: 346.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)C1(O)C(C)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C
Standard InChI: InChI=1S/C22H34O3/c1-13-11-19-17-6-5-15-12-16(24)7-9-20(15,3)18(17)8-10-21(19,4)22(13,25)14(2)23/h5,13,16-19,24-25H,6-12H2,1-4H3
Standard InChI Key: MDCCMZGGNCMFPQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | 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 |
|---|
| Molecular Weight: 346.51 | Molecular Weight (Monoisotopic): 346.2508 | AlogP: 3.88 | #Rotatable Bonds: 1 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.56 | CX Basic pKa: ┄ | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: ┄ | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: 2.44 |
| 1. PubChem BioAssay data set, |
Source(1):
