| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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UK-78282
ID: ALA5303471
Chembl Id: CHEMBL5303471
Max Phase: Preclinical
Molecular Formula: C29H36ClNO2
Molecular Weight: 429.60
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(CCCN2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1.Cl
Standard InChI: InChI=1S/C29H35NO2.ClH/c1-31-28-16-14-24(15-17-28)9-8-20-30-21-18-25(19-22-30)23-32-29(26-10-4-2-5-11-26)27-12-6-3-7-13-27;/h2-7,10-17,25,29H,8-9,18-23H2,1H3;1H
Standard InChI Key: ZZSQARULZYQMIG-UHFFFAOYSA-N
Associated Targets(Human)
HEK-293T (167025 Activities)
U2OS (164939 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Fibroblast (163371 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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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Calculated Properties
| Molecular Weight: 429.60 | Molecular Weight (Monoisotopic): 429.2668 | AlogP: 6.15 | #Rotatable Bonds: 10 |
| Polar Surface Area: 21.70 | Molecular Species: BASE | HBA: 3 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.59 | CX LogP: 6.42 | CX LogD: 4.25 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.39 | Np Likeness Score: -0.65 |
References
| 1. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
Source
Source(1):