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ID: ALA1086597
Max Phase: Preclinical
Molecular Formula: C9H14NO6P
Molecular Weight: 263.19
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Ginkgotoxin 5'-Phosphate
Synonyms from Alternative Forms(1):
Canonical SMILES: COCc1c(COP(=O)(O)O)cnc(C)c1O
Standard InChI: InChI=1S/C9H14NO6P/c1-6-9(11)8(5-15-2)7(3-10-6)4-16-17(12,13)14/h3,11H,4-5H2,1-2H3,(H2,12,13,14)
Standard InChI Key: RFYDYCIMPLKICN-UHFFFAOYSA-N
Associated Targets(Human)
Glutamate decarboxylase 65 kDa isoform 2 Activities
Glutamate decarboxylase 67 kDa isoform 2 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: 263.19 | Molecular Weight (Monoisotopic): 263.0559 | AlogP: 0.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.11 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.74 | CX Basic pKa: 5.55 | CX LogP: -3.00 | CX LogD: -3.55 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.68 | Np Likeness Score: 0.74 |
References
| 1. Leistner E, Drewke C.. (2010) Ginkgo biloba and ginkgotoxin., 73 (1): [PMID:20041670] [10.1021/np9005019] |
Source
Source(1):