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ID: ALA4550442
Max Phase: Preclinical
Molecular Formula: C20H22O5
Molecular Weight: 342.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C1=CC2=C(C(=O)C1=O)[C@@]13CCCC(C)(C)[C@@H]1C(OC3=O)C2=O
Standard InChI: InChI=1S/C20H22O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,16-17H,5-7H2,1-4H3/t16?,17-,20-/m0/s1
Standard InChI Key: WXHCWOOFKNPNJE-IZVBFETMSA-N
Associated Targets(Human)
Farnesyl diphosphate synthase 1240 Activities
Geranylgeranyl pyrophosphate synthetase 715 Activities
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PANC-1 6144 Activities
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MIA PaCa-2 5949 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 342.39 | Molecular Weight (Monoisotopic): 342.1467 | AlogP: 2.34 | #Rotatable Bonds: 1 |
| Polar Surface Area: 77.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.80 | CX LogD: 3.80 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.42 | Np Likeness Score: 2.43 |
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):