| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5186473
Max Phase: Preclinical
Molecular Formula: C22H21Cl2N3O2
Molecular Weight: 430.34
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cn3c(n2)CCC3)cc1CNC(=O)Cc1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C22H21Cl2N3O2/c1-29-20-7-5-15(19-13-27-8-2-3-21(27)26-19)11-16(20)12-25-22(28)10-14-4-6-17(23)18(24)9-14/h4-7,9,11,13H,2-3,8,10,12H2,1H3,(H,25,28)
Standard InChI Key: VZEIIDRXHZLNCH-UHFFFAOYSA-N
Associated Targets(Human)
WD repeat-containing protein 5 979 Activities
MV4-11 7307 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: | 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: 430.34 | Molecular Weight (Monoisotopic): 429.1011 | AlogP: 4.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 56.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.93 | CX LogP: 4.29 | CX LogD: 4.28 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.62 | Np Likeness Score: -1.46 |
References
| 1. Dölle A, Adhikari B, Krämer A, Weckesser J, Berner N, Berger LM, Diebold M, Szewczyk MM, Barsyte-Lovejoy D, Arrowsmith CH, Gebel J, Löhr F, Dötsch V, Eilers M, Heinzlmeir S, Kuster B, Sotriffer C, Wolf E, Knapp S.. (2021) Design, Synthesis, and Evaluation of WD-Repeat-Containing Protein 5 (WDR5) Degraders., 64 (15.0): [PMID:33980013] [10.1021/acs.jmedchem.1c00146] |
Source
Source(1):