| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4789323
Max Phase: Preclinical
Molecular Formula: C29H38N4O3
Molecular Weight: 490.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1nn(-c2cc(N[C@H]3CC[C@H](O)CC3)c3c(=O)[nH]c(C(C)(C)C)cc3c2)c2c1C(=O)CC(C)(C)C2
Standard InChI: InChI=1S/C29H38N4O3/c1-16-25-22(14-29(5,6)15-23(25)35)33(32-16)19-11-17-12-24(28(2,3)4)31-27(36)26(17)21(13-19)30-18-7-9-20(34)10-8-18/h11-13,18,20,30,34H,7-10,14-15H2,1-6H3,(H,31,36)/t18-,20-
Standard InChI Key: NPIUOSXQRJZWKI-KESTWPANSA-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: 490.65 | Molecular Weight (Monoisotopic): 490.2944 | AlogP: 5.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 100.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.42 | CX Basic pKa: 2.74 | CX LogP: 4.20 | CX LogD: 4.20 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.47 | Np Likeness Score: -0.71 |
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):