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ID: ALA4474770
Max Phase: Preclinical
Molecular Formula: C19H18N2O3
Molecular Weight: 322.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)c2cnoc12
Standard InChI: InChI=1S/C19H18N2O3/c1-11(2)14-7-15(17(22)16-8-20-24-18(14)16)19(23)21-9-12-5-3-4-6-13(12)10-21/h3-8,11,22H,9-10H2,1-2H3
Standard InChI Key: MFZKTINXWPQHBG-UHFFFAOYSA-N
Associated Targets(Human)
Heat shock protein HSP 90-alpha 4115 Activities
Heat shock protein HSP 90-beta 1689 Activities
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Endoplasmin 514 Activities
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Associated Targets(non-human)
Heat shock protein 90 beta 139 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 |
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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: 322.36 | Molecular Weight (Monoisotopic): 322.1317 | AlogP: 3.81 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.57 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.88 | CX Basic pKa: | CX LogP: 3.72 | CX LogD: 3.10 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -0.71 |
References
| 1. Li L, Wang L, You QD, Xu XL.. (2020) Heat Shock Protein 90 Inhibitors: An Update on Achievements, Challenges, and Future Directions., 63 (5): [PMID:31663736] [10.1021/acs.jmedchem.9b00940] |
| 2. 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):