| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4795903
Max Phase: Preclinical
Molecular Formula: C33H42N2O9
Molecular Weight: 610.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)NCC(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/C33H42N2O9/c1-6-29(36)34-21-33(2,3)32(40)35-17-8-7-12-25(35)31(39)44-26(23-10-9-11-24(19-23)43-20-30(37)38)15-13-22-14-16-27(41-4)28(18-22)42-5/h6,9-11,14,16,18-19,25-26H,1,7-8,12-13,15,17,20-21H2,2-5H3,(H,34,36)(H,37,38)/t25-,26+/m0/s1
Standard InChI Key: XZMJFFXIIPTPFU-IZZNHLLZSA-N
Associated Targets(Human)
FK506-binding protein 1A 1014 Activities
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 |
|---|
Properties
| Molecular Weight: 610.70 | Molecular Weight (Monoisotopic): 610.2890 | AlogP: 4.09 | #Rotatable Bonds: 15 |
| Polar Surface Area: 140.70 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.44 | CX Basic pKa: | CX LogP: 4.34 | CX LogD: 0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.23 | Np Likeness Score: -0.25 |
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):