Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2348611
Max Phase: Preclinical
Molecular Formula: C29H36N2O9
Molecular Weight: 556.61
Molecule Type: Small molecule
Associated Items:
ID: ALA2348611
Max Phase: Preclinical
Molecular Formula: C29H36N2O9
Molecular Weight: 556.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(OCCN2CCC3CCCC(C2=O)N3C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC
Standard InChI: InChI=1S/C29H36N2O9/c1-35-22-10-9-20(17-23(22)36-2)40-14-13-30-12-11-19-7-6-8-21(28(30)33)31(19)29(34)26(32)18-15-24(37-3)27(39-5)25(16-18)38-4/h9-10,15-17,19,21H,6-8,11-14H2,1-5H3
Standard InChI Key: NKYMACFEIZUHEA-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 556.61 | Molecular Weight (Monoisotopic): 556.2421 | AlogP: 2.97 | #Rotatable Bonds: 11 |
Polar Surface Area: 113.07 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
#RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.12 | CX LogD: 2.12 |
Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.30 | Np Likeness Score: -0.37 |
1. Wang Y, Kirschner A, Fabian AK, Gopalakrishnan R, Kress C, Hoogeland B, Koch U, Kozany C, Bracher A, Hausch F.. (2013) Increasing the efficiency of ligands for FK506-binding protein 51 by conformational control., 56 (10): [PMID:23647266] [10.1021/jm400087k] |
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