| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4751488
Max Phase: Preclinical
Molecular Formula: C26H22ClF3N2O4
Molecular Weight: 518.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)Cc1cc(F)ccc1NC(=O)c1cccc(-c2cc(O[C@@H]3CCCNC3)c(Cl)cc2F)c1F
Standard InChI: InChI=1S/C26H22ClF3N2O4/c27-20-12-21(29)19(11-23(20)36-16-3-2-8-31-13-16)17-4-1-5-18(25(17)30)26(35)32-22-7-6-15(28)9-14(22)10-24(33)34/h1,4-7,9,11-12,16,31H,2-3,8,10,13H2,(H,32,35)(H,33,34)/t16-/m1/s1
Standard InChI Key: MOOARNYDOKGVQG-MRXNPFEDSA-N
Associated Targets(Human)
Succinate receptor 1 78 Activities
Associated Targets(non-human)
Succinate receptor 1 1 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Succinate receptor 1 7 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 518.92 | Molecular Weight (Monoisotopic): 518.1220 | AlogP: 5.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.66 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.48 | CX Basic pKa: 9.43 | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.39 | Np Likeness Score: -0.97 |
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):