| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4799988
Max Phase: Preclinical
Molecular Formula: C34H38N2O7
Molecular Weight: 586.69
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1cc(OC)ccc1C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1
Standard InChI: InChI=1S/C34H38N2O7/c1-5-32(37)35-27-22-25(40-2)16-17-26(27)33(38)36-20-10-9-13-28(36)34(39)43-29(24-11-7-6-8-12-24)18-14-23-15-19-30(41-3)31(21-23)42-4/h5-8,11-12,15-17,19,21-22,28-29H,1,9-10,13-14,18,20H2,2-4H3,(H,35,37)/t28-,29+/m0/s1
Standard InChI Key: SAJDNOPYRBETQL-URLMMPGGSA-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: 586.69 | Molecular Weight (Monoisotopic): 586.2679 | AlogP: 5.75 | #Rotatable Bonds: 12 |
| Polar Surface Area: 103.40 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.09 | CX Basic pKa: | CX LogP: 6.37 | CX LogD: 6.37 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.21 | Np Likeness Score: -0.47 |
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):