ID: ALA3763488
Chembl Id: CHEMBL3763488
PubChem CID: 127027104
Max Phase: Preclinical
Molecular Formula: C15H26O3
Molecular Weight: 254.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)[C@@H]1CC[C@@H]2CO[C@@H]3[C@H](O)[C@](C)(O)CC[C@]231
Standard InChI: InChI=1S/C15H26O3/c1-9(2)11-5-4-10-8-18-13-12(16)14(3,17)6-7-15(10,11)13/h9-13,16-17H,4-8H2,1-3H3/t10-,11+,12+,13-,14-,15-/m1/s1
Standard InChI Key: HCIKLQWPFAHTTJ-YXJLRHLOSA-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: 254.37 | Molecular Weight (Monoisotopic): 254.1882 | AlogP: 1.96 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.01 | CX Basic pKa: ┄ | CX LogP: 1.69 | CX LogD: 1.69 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: 2.89 |
| 1. Ling T, Gautam LN, Griffith E, Das S, Lang W, Shadrick WR, Shelat A, Lee R, Rivas F.. (2016) Synthesis and evaluation of colletoic acid core derivatives., 110 [PMID:26820555] [10.1016/j.ejmech.2016.01.027] |
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