| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2401838
Max Phase: Preclinical
Molecular Formula: C12H20NO9P
Molecular Weight: 353.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O
Standard InChI: InChI=1S/C12H20NO9P/c1-7(14)13-9(12(19)20)4-5-23(21,22)6-8(11(17)18)2-3-10(15)16/h8-9H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t8?,9-/m0/s1
Standard InChI Key: PTZXXIYPZPFQTH-GKAPJAKFSA-N
Associated Targets(Human)
Tubulin--tyrosine ligase 25 Activities
Associated Targets(non-human)
Tubulin polyglutamylase TTLL7 3 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 353.26 | Molecular Weight (Monoisotopic): 353.0876 | AlogP: -0.20 | #Rotatable Bonds: 11 |
| Polar Surface Area: 178.30 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.92 | CX Basic pKa: | CX LogP: -2.32 | CX LogD: -13.88 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.31 | Np Likeness Score: 0.50 |
References
| 1. Liu Y, Garnham CP, Roll-Mecak A, Tanner ME.. (2013) Phosphinic acid-based inhibitors of tubulin polyglutamylases., 23 (15): [PMID:23777780] [10.1016/j.bmcl.2013.05.069] |
Source
Source(1):