| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4554538
Max Phase: Preclinical
Molecular Formula: C22H30N2O3
Molecular Weight: 370.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nnc([C@]23CCCC(C)(C)[C@@H]2CCc2cc(C(C)C)c(O)c(O)c23)o1
Standard InChI: InChI=1S/C22H30N2O3/c1-12(2)15-11-14-7-8-16-21(4,5)9-6-10-22(16,17(14)19(26)18(15)25)20-24-23-13(3)27-20/h11-12,16,25-26H,6-10H2,1-5H3/t16-,22+/m0/s1
Standard InChI Key: IVDBMLJJYGKQOM-KSFYIVLOSA-N
Associated Targets(Human)
Farnesyl diphosphate synthase 1240 Activities
Geranylgeranyl pyrophosphate synthetase 715 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 370.49 | Molecular Weight (Monoisotopic): 370.2256 | AlogP: 4.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 79.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.71 | CX Basic pKa: | CX LogP: 4.57 | CX LogD: 4.56 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: 1.40 |
References
| 1. Han S, Li X, Xia Y, Yu Z, Cai N, Malwal SR, Han X, Oldfield E, Zhang Y.. (2019) Farnesyl Pyrophosphate Synthase as a Target for Drug Development: Discovery of Natural-Product-Derived Inhibitors and Their Activity in Pancreatic Cancer Cells., 62 (23): [PMID:31725297] [10.1021/acs.jmedchem.9b01405] |
Source
Source(1):