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ID: ALA4565315
Max Phase: Preclinical
Molecular Formula: C21H28O4
Molecular Weight: 344.45
Molecule Type: Unknown
Associated Items:
ID: ALA4565315
Max Phase: Preclinical
Molecular Formula: C21H28O4
Molecular Weight: 344.45
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC=C1C=C(C(C)C)C(=O)C(O)=C12
Standard InChI: InChI=1S/C21H28O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(24)25-5)16(13)18(23)17(14)22/h7,11-12,15,23H,6,8-10H2,1-5H3/t15-,21+/m0/s1
Standard InChI Key: LBDPSWHDTJZGEA-YCRPNKLZSA-N
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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 |
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: 344.45 | Molecular Weight (Monoisotopic): 344.1988 | AlogP: 4.28 | #Rotatable Bonds: 2 |
Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 9.54 | CX Basic pKa: | CX LogP: 3.87 | CX LogD: 3.86 |
Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.76 | Np Likeness Score: 2.45 |
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(1):