| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4791540
Max Phase: Preclinical
Molecular Formula: C24H21ClN2O4
Molecular Weight: 436.90
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)Cc1ccccc1NC(=O)c1cccc(-c2ccc(Cl)c(OC3CNC3)c2)c1
Standard InChI: InChI=1S/C24H21ClN2O4/c25-20-9-8-16(11-22(20)31-19-13-26-14-19)15-5-3-6-18(10-15)24(30)27-21-7-2-1-4-17(21)12-23(28)29/h1-11,19,26H,12-14H2,(H,27,30)(H,28,29)
Standard InChI Key: SVUPYKWBLAHAJY-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: 436.90 | Molecular Weight (Monoisotopic): 436.1190 | AlogP: 4.24 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.66 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.77 | CX Basic pKa: 8.53 | CX LogP: 1.85 | CX LogD: 1.82 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -0.89 |
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):