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ID: ALA4096072
Max Phase: Preclinical
Molecular Formula: C16H25N3Na4O6P2
Molecular Weight: 421.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC/C(C)=C\CCCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C16H29N3O6P2.4Na/c1-13(2)7-6-9-14(3)8-4-5-10-19-12-15(17-18-19)11-16(26(20,21)22)27(23,24)25;;;;/h7-8,12,16H,4-6,9-11H2,1-3H3,(H2,20,21,22)(H2,23,24,25);;;;/q;4*+1/p-4/b14-8-;;;;
Standard InChI Key: CCBVEPMIHPMOLM-PLRJFHNKSA-J
Associated Targets(Human)
Geranylgeranyl pyrophosphate synthetase 715 Activities
Farnesyl diphosphate synthase 1240 Activities
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Geranylgeranyl transferase type I 851 Activities
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Associated Targets(non-human)
geranylgeranyltransferase type-I 82 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: 421.37 | Molecular Weight (Monoisotopic): 421.1532 | AlogP: 2.98 | #Rotatable Bonds: 11 |
| Polar Surface Area: 145.77 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.25 | CX Basic pKa: 0.27 | CX LogP: 1.05 | CX LogD: -3.39 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.24 | Np Likeness Score: 0.38 |
References
| 1. Wills VS, Metzger JI, Allen C, Varney ML, Wiemer DF, Holstein SA.. (2017) Bishomoisoprenoid triazole bisphosphonates as inhibitors of geranylgeranyl diphosphate synthase., 25 (8): [PMID:28302510] [10.1016/j.bmc.2017.02.066] |
Source
Source(1):