| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4786075
Max Phase: Preclinical
Molecular Formula: C27H35N5O2
Molecular Weight: 461.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N3CCN(C)CC3)c2c(=O)[nH]1
Standard InChI: InChI=1S/C27H35N5O2/c1-6-7-19-12-18-13-20(32-22-15-27(3,4)16-23(33)24(22)17(2)29-32)14-21(25(18)26(34)28-19)31-10-8-30(5)9-11-31/h12-14H,6-11,15-16H2,1-5H3,(H,28,34)
Standard InChI Key: WYABGFDPMDONNP-UHFFFAOYSA-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 |
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Properties
| Molecular Weight: 461.61 | Molecular Weight (Monoisotopic): 461.2791 | AlogP: 3.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.52 | CX Basic pKa: 7.69 | CX LogP: 3.32 | CX LogD: 2.85 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.64 | Np Likeness Score: -0.88 |
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):