| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272634
Max Phase: Preclinical
Molecular Formula: C31H33N3O5
Molecular Weight: 527.62
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2cc(NC(=O)Nc3cc4ccc(OC5CCN(C)CC5)c(C)c4oc3=O)ccc2C)c1
Standard InChI: InChI=1S/C31H33N3O5/c1-19-8-10-23(18-26(19)21-6-5-7-25(16-21)37-4)32-31(36)33-27-17-22-9-11-28(20(2)29(22)39-30(27)35)38-24-12-14-34(3)15-13-24/h5-11,16-18,24H,12-15H2,1-4H3,(H2,32,33,36)
Standard InChI Key: FVGZTXADXGNEMQ-UHFFFAOYSA-N
Associated Targets(Human)
UACC-62 47335 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: 527.62 | Molecular Weight (Monoisotopic): 527.2420 | AlogP: 6.20 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.04 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.83 | CX Basic pKa: 8.54 | CX LogP: 5.01 | CX LogD: 3.84 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.29 | Np Likeness Score: -0.70 |
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):