| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4462110
Max Phase: Preclinical
Molecular Formula: C20H18ClN3O5
Molecular Weight: 415.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC(=O)C[C@H]1COc2ccc(Cl)cc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
Standard InChI: InChI=1S/C20H18ClN3O5/c1-22-18(25)8-13-9-28-17-5-3-12(21)7-15(17)24(13)20(27)11-2-4-16-14(6-11)23-19(26)10-29-16/h2-7,13H,8-10H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1
Standard InChI Key: NKLKXXWOFGFVKN-ZDUSSCGKSA-N
Associated Targets(Human)
Mineralocorticoid receptor 2134 Activities
Glucocorticoid receptor 14987 Activities
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Associated Targets(non-human)
Mineralocorticoid receptor 505 Activities
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Rattus norvegicus 775804 Activities
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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 |
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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: 415.83 | Molecular Weight (Monoisotopic): 415.0935 | AlogP: 2.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.97 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.46 | CX Basic pKa: | CX LogP: 1.18 | CX LogD: 1.18 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.80 | Np Likeness Score: -1.18 |
References
| 1. Granberg KL, Yuan ZQ, Lindmark B, Edman K, Kajanus J, Hogner A, Malmgren M, O'Mahony G, Nordqvist A, Lindberg J, Tångefjord S, Kossenjans M, Löfberg C, Brånalt J, Liu D, Selmi N, Nikitidis G, Nordberg P, Hayen A, Aagaard A, Hansson E, Hermansson M, Ivarsson I, Jansson-Löfmark R, Karlsson U, Johansson U, William-Olsson L, Hartleib-Geschwindner J, Bamberg K.. (2019) Identification of Mineralocorticoid Receptor Modulators with Low Impact on Electrolyte Homeostasis but Maintained Organ Protection., 62 (3): [PMID:30596500] [10.1021/acs.jmedchem.8b01523] |
Source
Source(1):