| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4745252
Max Phase: Preclinical
Molecular Formula: C26H25ClN2O4
Molecular Weight: 464.95
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)Cc1ccccc1NC(=O)c1cccc(-c2ccc(Cl)c(OC3CCNCC3)c2)c1
Standard InChI: InChI=1S/C26H25ClN2O4/c27-22-9-8-18(15-24(22)33-21-10-12-28-13-11-21)17-5-3-6-20(14-17)26(32)29-23-7-2-1-4-19(23)16-25(30)31/h1-9,14-15,21,28H,10-13,16H2,(H,29,32)(H,30,31)
Standard InChI Key: CNMYDAVATJWRII-UHFFFAOYSA-N
Associated Targets(Human)
Succinate receptor 1 78 Activities
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 |
|---|
Properties
| Molecular Weight: 464.95 | Molecular Weight (Monoisotopic): 464.1503 | AlogP: 5.02 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.66 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.77 | CX Basic pKa: 9.82 | CX LogP: 1.97 | CX LogD: 1.97 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -0.70 |
References
| 1. Velcicky J,Wilcken R,Cotesta S,Janser P,Schlapbach A,Wagner T,Piechon P,Villard F,Bouhelal R,Piller F,Harlfinger S,Stringer R,Fehlmann D,Kaupmann K,Littlewood-Evans A,Haffke M,Gommermann N. (2020) Discovery and Optimization of Novel SUCNR1 Inhibitors: Design of Zwitterionic Derivatives with a Salt Bridge for the Improvement of Oral Exposure., 63 (17): [PMID:32856916] [10.1021/acs.jmedchem.0c01020] |
Source
Source(1):