| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4781194
Max Phase: Preclinical
Molecular Formula: C29H41N5O2
Molecular Weight: 491.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N(C)CCN(CC)CC)c2c(=O)[nH]1
Standard InChI: InChI=1S/C29H41N5O2/c1-8-11-21-14-20-15-22(34-24-17-29(5,6)18-25(35)26(24)19(4)31-34)16-23(27(20)28(36)30-21)32(7)12-13-33(9-2)10-3/h14-16H,8-13,17-18H2,1-7H3,(H,30,36)
Standard InChI Key: QVORYAWWYSUCJJ-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 |
|---|
Properties
| Molecular Weight: 491.68 | Molecular Weight (Monoisotopic): 491.3260 | AlogP: 4.91 | #Rotatable Bonds: 9 |
| Polar Surface Area: 74.23 | Molecular Species: BASE | 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: 9.34 | CX LogP: 4.21 | CX LogD: 2.27 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.46 | Np Likeness Score: -1.00 |
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):