| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4790194
Max Phase: Preclinical
Molecular Formula: C31H41NO8
Molecular Weight: 555.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(C)(C)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1
Standard InChI: InChI=1S/C31H41NO8/c1-6-31(2,3)30(36)32-17-8-7-12-24(32)29(35)40-25(22-10-9-11-23(19-22)39-20-28(33)34)15-13-21-14-16-26(37-4)27(18-21)38-5/h9-11,14,16,18-19,24-25H,6-8,12-13,15,17,20H2,1-5H3,(H,33,34)/t24-,25+/m0/s1
Standard InChI Key: DKFVOLBIGMYOBX-LOSJGSFVSA-N
Associated Targets(Human)
FK506-binding protein 1A 1014 Activities
HEK-293T 167025 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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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: 555.67 | Molecular Weight (Monoisotopic): 555.2832 | AlogP: 5.20 | #Rotatable Bonds: 13 |
| Polar Surface Area: 111.60 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.44 | CX Basic pKa: 0.01 | CX LogP: 5.59 | CX LogD: 2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.34 | Np Likeness Score: -0.31 |
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):