| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4791530
Max Phase: Preclinical
Molecular Formula: C27H34N4O4
Molecular Weight: 478.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N[C@H]3CC[C@H](O)CC3)c2c(=O)[nH]1
Standard InChI: InChI=1S/C27H34N4O4/c1-15-24-22(12-27(2,3)13-23(24)33)31(30-15)19-10-16-9-18(14-35-4)29-26(34)25(16)21(11-19)28-17-5-7-20(32)8-6-17/h9-11,17,20,28,32H,5-8,12-14H2,1-4H3,(H,29,34)/t17-,20-
Standard InChI Key: YEGYDXAGGLLELC-IRJFHVNHSA-N
Associated Targets(Human)
Heat shock protein HSP 90-beta 1689 Activities
Heat shock protein HSP 90-alpha 4115 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 478.59 | Molecular Weight (Monoisotopic): 478.2580 | AlogP: 4.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.24 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.05 | CX Basic pKa: 2.73 | CX LogP: 2.53 | CX LogD: 2.53 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.51 | Np Likeness Score: -0.66 |
References
| 1. Mishra SJ,Liu W,Beebe K,Banerjee M,Kent CN,Munthali V,Koren J,Taylor JA,Neckers LM,Holzbeierlein J,Blagg BSJ. (2021) The Development of Hsp90β-Selective Inhibitors to Overcome Detriments Associated with pan-Hsp90 Inhibition., 64 (3.0): [PMID:33428418] [10.1021/acs.jmedchem.0c01700] |
Source
Source(1):