| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280914
Max Phase: Preclinical
Molecular Formula: C27H28N2O5
Molecular Weight: 460.53
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)ccc1OCCc1ccncc1
Standard InChI: InChI=1S/C27H28N2O5/c1-27(2)13-9-20-22(34-27)8-6-21(25(20)32-4)26(30)29-19-5-7-23(24(17-19)31-3)33-16-12-18-10-14-28-15-11-18/h5-11,13-15,17H,12,16H2,1-4H3,(H,29,30)
Standard InChI Key: UMCJYQKQGPAIQS-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H1299 3248 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 460.53 | Molecular Weight (Monoisotopic): 460.1998 | AlogP: 5.16 | #Rotatable Bonds: 8 |
| Polar Surface Area: 78.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.45 | CX LogP: 4.29 | CX LogD: 4.28 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.50 | Np Likeness Score: 0.20 |
References
| 1. Amatya E, Blagg BSJ.. (2023) Recent advances toward the development of Hsp90 C-terminal inhibitors., 80 [PMID:36549397] [10.1016/j.bmcl.2022.129111] |
Source
Source(1):