| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4781889
Max Phase: Preclinical
Molecular Formula: C23H21ClN2O4
Molecular Weight: 424.88
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCOc1cc(-c2cccc(C(=O)Nc3ccccc3CC(=O)O)c2)ccc1Cl
Standard InChI: InChI=1S/C23H21ClN2O4/c24-19-9-8-16(13-21(19)30-11-10-25)15-5-3-6-18(12-15)23(29)26-20-7-2-1-4-17(20)14-22(27)28/h1-9,12-13H,10-11,14,25H2,(H,26,29)(H,27,28)
Standard InChI Key: CHNOCYSXOAXIMZ-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: 424.88 | Molecular Weight (Monoisotopic): 424.1190 | AlogP: 4.22 | #Rotatable Bonds: 8 |
| Polar Surface Area: 101.65 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.77 | CX Basic pKa: 9.28 | CX LogP: 1.73 | CX LogD: 1.73 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: -1.00 |
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):