| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1160991
Max Phase: Preclinical
Molecular Formula: C16H30O7P2
Molecular Weight: 396.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC=C(C)C
Standard InChI: InChI=1S/C16H30O7P2/c1-5-16(11-7-10-15(4)9-6-8-14(2)3)12-13-22-25(20,21)23-24(17,18)19/h8,10,12H,5-7,9,11,13H2,1-4H3,(H,20,21)(H2,17,18,19)/b15-10+,16-12+
Standard InChI Key: LBVQFALCKFOREH-NCZFFCEISA-N
Associated Targets(Human)
FNTA Tclin Protein farnesyltransferase (3470 Activities)
FNTA Tclin Geranylgeranyl transferase type I (851 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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FNTA Tclin Protein farnesyl/geranylgeranyl transferase (143 Activities)
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Associated Targets(non-human)
ERG9 Squalene synthase (31 Activities)
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Molecule Features
| 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 |
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: 396.36 | Molecular Weight (Monoisotopic): 396.1467 | AlogP: 5.02 | #Rotatable Bonds: 12 |
| Polar Surface Area: 113.29 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.77 | CX Basic pKa: | CX LogP: 4.06 | CX LogD: -0.97 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.31 | Np Likeness Score: 1.95 |
References
| 1. Gibbs BS, Zahn TJ, Mu Y, Sebolt-Leopold JS, Gibbs RA.. (1999) Novel farnesol and geranylgeraniol analogues: A potential new class of anticancer agents directed against protein prenylation., 42 (19): [PMID:10508429] [10.1021/jm9902786] |
| 2. de Montellano PR, Wei JS, Castillo R, Hsu CK, Boparai A.. (1977) Inhibition of squalene synthetase by farnesyl pyrophosphate analogues., 20 (2): [PMID:189031] [10.1021/jm00212a011] |
Source
Source(1):