| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4763549
Max Phase: Preclinical
Molecular Formula: C26H32N4O3
Molecular Weight: 448.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N[C@H]3CC[C@H](O)CC3)c2c(=O)[nH]1
Standard InChI: InChI=1S/C26H32N4O3/c1-14-9-16-10-18(30-21-12-26(3,4)13-22(32)23(21)15(2)29-30)11-20(24(16)25(33)27-14)28-17-5-7-19(31)8-6-17/h9-11,17,19,28,31H,5-8,12-13H2,1-4H3,(H,27,33)/t17-,19-
Standard InChI Key: REYVPGARPINGLW-UAPYVXQJSA-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: 448.57 | Molecular Weight (Monoisotopic): 448.2474 | AlogP: 4.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 100.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.58 | CX Basic pKa: 2.74 | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.56 | Np Likeness Score: -0.83 |
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):