| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4762252
Max Phase: Preclinical
Molecular Formula: C21H17ClN2O3
Molecular Weight: 380.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)C[C@@H](NC(=O)c1cccc(-c2ccc(Cl)cc2)c1)c1cccnc1
Standard InChI: InChI=1S/C21H17ClN2O3/c22-18-8-6-14(7-9-18)15-3-1-4-16(11-15)21(27)24-19(12-20(25)26)17-5-2-10-23-13-17/h1-11,13,19H,12H2,(H,24,27)(H,25,26)/t19-/m1/s1
Standard InChI Key: ZOPOXKJETIWBQP-LJQANCHMSA-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: 380.83 | Molecular Weight (Monoisotopic): 380.0928 | AlogP: 4.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.29 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.88 | CX Basic pKa: 4.85 | CX LogP: 2.71 | CX LogD: 0.48 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -1.07 |
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):