| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2151738
Max Phase: Preclinical
Molecular Formula: C51H71N3O10
Molecular Weight: 886.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)CCCc1ccccc1)C(=O)NCCOCCOCCOCC(=O)NCCCOc1cc(/C=C/C(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1C(=O)O
Standard InChI: InChI=1S/C51H71N3O10/c1-36(2)30-43(54-46(56)17-12-16-37-14-10-9-11-15-37)48(58)53-23-25-61-26-27-62-28-29-63-35-47(57)52-22-13-24-64-45-31-38(18-20-42(45)49(59)60)19-21-44(55)39-32-40(50(3,4)5)34-41(33-39)51(6,7)8/h9-11,14-15,18-21,31-34,36,43H,12-13,16-17,22-30,35H2,1-8H3,(H,52,57)(H,53,58)(H,54,56)(H,59,60)/b21-19+/t43-/m0/s1
Standard InChI Key: LACYKMLIWCKKNS-YIVVRCKNSA-N
Associated Targets(Human)
HT-1080 3966 Activities
Molecule Features
| 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 |
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: 886.14 | Molecular Weight (Monoisotopic): 885.5139 | AlogP: 7.48 | #Rotatable Bonds: 28 |
| Polar Surface Area: 178.59 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.76 | CX Basic pKa: | CX LogP: 7.76 | CX LogD: 4.48 |
| Aromatic Rings: 3 | Heavy Atoms: 64 | QED Weighted: 0.03 | Np Likeness Score: -0.49 |
References
| 1. Itoh Y, Kitaguchi R, Ishikawa M, Naito M, Hashimoto Y.. (2011) Design, synthesis and biological evaluation of nuclear receptor-degradation inducers., 19 (22): [PMID:22014751] [10.1016/j.bmc.2011.09.041] |
Source
Source(1):