ID: ALA3765260
Chembl Id: CHEMBL3765260
PubChem CID: 127027407
Max Phase: Preclinical
Molecular Formula: C15H16O3
Molecular Weight: 244.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1CC[C@@]2(c3ccccc3C[C@@H]2CO)[C@@H]2O[C@H]12
Standard InChI: InChI=1S/C15H16O3/c16-8-10-7-9-3-1-2-4-11(9)15(10)6-5-12(17)13-14(15)18-13/h1-4,10,13-14,16H,5-8H2/t10-,13-,14-,15-/m1/s1
Standard InChI Key: JDNXHAYIFNOJQD-JUDXGUMMSA-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: 244.29 | Molecular Weight (Monoisotopic): 244.1099 | AlogP: 1.22 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.83 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.56 | CX LogD: 1.56 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.76 | Np Likeness Score: 1.82 |
| 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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