| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4743401
Max Phase: Preclinical
Molecular Formula: C22H19ClN2O3
Molecular Weight: 394.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCc1cc(-c2cccc(C(=O)Nc3ccccc3CC(=O)O)c2)ccc1Cl
Standard InChI: InChI=1S/C22H19ClN2O3/c23-19-9-8-15(11-18(19)13-24)14-5-3-6-17(10-14)22(28)25-20-7-2-1-4-16(20)12-21(26)27/h1-11H,12-13,24H2,(H,25,28)(H,26,27)
Standard InChI Key: ZFAJPOLKQKSTMN-UHFFFAOYSA-N
Associated Targets(Human)
Succinate receptor 1 78 Activities
Complement factor D 1353 Activities
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Coagulation factor XI 1733 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 394.86 | Molecular Weight (Monoisotopic): 394.1084 | AlogP: 4.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.42 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.77 | CX Basic pKa: 8.95 | CX LogP: 1.82 | CX LogD: 1.81 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: -1.08 |
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):