ID: ALA30082
Chembl Id: CHEMBL30082
PubChem CID: 44278026
Max Phase: Preclinical
Molecular Formula: C19H36O4
Molecular Weight: 328.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCO[C@@H]1CC(=O)O[C@H]1CO
Standard InChI: InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-17-15-19(21)23-18(17)16-20/h17-18,20H,2-16H2,1H3/t17-,18+/m1/s1
Standard InChI Key: JDYPCURSEGHAJY-MSOLQXFVSA-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: 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: 328.49 | Molecular Weight (Monoisotopic): 328.2614 | AlogP: 4.38 | #Rotatable Bonds: 15 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.01 | CX LogD: 5.01 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.36 | Np Likeness Score: 1.09 |
| 1. Lee J, Sharma R, Teng K, Lewin NE, Blumberg PM, Marquez VE. (1994) Conformationally constrained analogues of dag .8. Changes in PK-C binding affinity produced by isosteric groups of the 3-O-acyl function in 2-deoxy-L-ribonolactones, 4 (11): [10.1016/S0960-894X(01)80364-4] |
Source(1):
