ID: ALA3775798
Chembl Id: CHEMBL3775798
PubChem CID: 46894119
Max Phase: Preclinical
Molecular Formula: C29H26FN3O3
Molecular Weight: 483.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2n1[C@@H]1C[C@@H]2COCCN2C1
Standard InChI: InChI=1S/C29H26FN3O3/c30-20-6-7-24-25(23-4-2-1-3-19(23)16-36-28(24)13-20)11-18-5-8-27-26(12-18)31-29(34)33(27)21-14-22-17-35-10-9-32(22)15-21/h1-8,11-13,21-22H,9-10,14-17H2,(H,31,34)/b25-11+/t21-,22-/m1/s1
Standard InChI Key: CZHIJMGMBQCQDA-ISGJEAITSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 483.54 | Molecular Weight (Monoisotopic): 483.1958 | AlogP: 4.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.84 | CX Basic pKa: 7.09 | CX LogP: 4.51 | CX LogD: 4.34 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.45 | Np Likeness Score: -0.61 |
| 1. Lotesta SD, Marcus AP, Zheng Y, Leftheris K, Noto PB, Meng S, Kandpal G, Chen G, Zhou J, McKeever B, Bukhtiyarov Y, Zhao Y, Lala DS, Singh SB, McGeehan GM.. (2016) Identification of spirooxindole and dibenzoxazepine motifs as potent mineralocorticoid receptor antagonists., 24 (6): [PMID:26897089] [10.1016/j.bmc.2016.02.014] |
| 2. Martín-Martínez M, Pérez-Gordillo FL, Álvarez de la Rosa D, Rodríguez Y, Gerona-Navarro G, González-Muñiz R, Zhou MM.. (2017) Modulating Mineralocorticoid Receptor with Non-steroidal Antagonists. New Opportunities for the Development of Potent and Selective Ligands without Off-Target Side Effects., 60 (7): [PMID:28051871] [10.1021/acs.jmedchem.6b01065] |
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