| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4792523
Max Phase: Preclinical
Molecular Formula: C31H39NO7
Molecular Weight: 537.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)OCC(C)(C)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1
Standard InChI: InChI=1S/C31H39NO7/c1-6-28(33)38-21-31(2,3)30(35)32-19-11-10-14-24(32)29(34)39-25(23-12-8-7-9-13-23)17-15-22-16-18-26(36-4)27(20-22)37-5/h6-9,12-13,16,18,20,24-25H,1,10-11,14-15,17,19,21H2,2-5H3/t24-,25+/m0/s1
Standard InChI Key: OJGSIBJYYNFYNB-LOSJGSFVSA-N
Associated Targets(Human)
FK506-binding protein 1A 1014 Activities
Associated Targets(non-human)
Plasmodium falciparum 966862 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: Unknown | 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 |
|---|
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: 537.65 | Molecular Weight (Monoisotopic): 537.2727 | AlogP: 5.06 | #Rotatable Bonds: 12 |
| Polar Surface Area: 91.37 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.98 | CX LogD: 5.98 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.28 | Np Likeness Score: -0.06 |
References
| 1. Atack TC,Raymond DD,Blomquist CA,Pasaje CF,McCarren PR,Moroco J,Befekadu HB,Robinson FP,Pal D,Esherick LY,Ianari A,Niles JC,Sellers WR. (2020) Targeted Covalent Inhibition of Plasmodium FK506 Binding Protein 35., 11 (11): [PMID:33209191] [10.1021/acsmedchemlett.0c00272] |
Source
Source(1):