| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5194499
Max Phase: Preclinical
Molecular Formula: C29H32F3N5O3
Molecular Weight: 555.60
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2ccc(-c3ccc(CN4CCOCC4)cc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
Standard InChI: InChI=1S/C29H32F3N5O3/c1-35-8-10-37(11-9-35)26-7-6-22(21-4-2-20(3-5-21)19-36-12-14-40-15-13-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-7,16-18H,8-15,19H2,1H3,(H,33,38)(H,34,39)
Standard InChI Key: GQTXDUXACYMXPD-UHFFFAOYSA-N
Associated Targets(Human)
WD repeat-containing protein 5 979 Activities
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: 555.60 | Molecular Weight (Monoisotopic): 555.2457 | AlogP: 3.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.00 | CX Basic pKa: 7.75 | CX LogP: 2.82 | CX LogD: 2.19 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.48 | Np Likeness Score: -1.49 |
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):