ID: ALA4172103
Chembl Id: CHEMBL4172103
PubChem CID: 145952235
Max Phase: Preclinical
Molecular Formula: C20H30O3
Molecular Weight: 318.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)O
Standard InChI: InChI=1S/C20H30O3/c1-14-6-9-17-19(2,3)10-5-11-20(17,4)16(14)8-7-15(13-21)12-18(22)23/h7,13,16-17H,1,5-6,8-12H2,2-4H3,(H,22,23)/b15-7+/t16?,17-,20+/m0/s1
Standard InChI Key: ZAWWSYIDZKWRAI-MKUWRSTISA-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: 318.46 | Molecular Weight (Monoisotopic): 318.2195 | AlogP: 4.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.41 | CX Basic pKa: ┄ | CX LogP: 4.15 | CX LogD: 1.27 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.45 | Np Likeness Score: 3.16 |
| 1. Jalaja R, Leela SG, Valmiki PK, Salfeena CTF, Ashitha KT, Krishna Rao VRD, Nair MS, Gopalan RK, Somappa SB.. (2018) Discovery of Natural Product Derived Labdane Appended Triazoles as Potent Pancreatic Lipase Inhibitors., 9 (7): [PMID:30034597] [10.1021/acsmedchemlett.8b00109] |
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