| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2401836
Max Phase: Preclinical
Molecular Formula: C14H25N2O8P
Molecular Weight: 380.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC(=O)[C@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)NC(C)=O
Standard InChI: InChI=1S/C14H25N2O8P/c1-3-15-13(20)11(16-9(2)17)6-7-25(23,24)8-10(14(21)22)4-5-12(18)19/h10-11H,3-8H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)(H,23,24)/t10?,11-/m0/s1
Standard InChI Key: FBTVOHNDHFNRHH-DTIOYNMSSA-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: 380.33 | Molecular Weight (Monoisotopic): 380.1349 | AlogP: -0.15 | #Rotatable Bonds: 12 |
| Polar Surface Area: 170.10 | 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: -2.55 | CX LogD: -10.92 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.29 | Np Likeness Score: 0.18 |
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):