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ID: ALA2087289
Max Phase: Preclinical
Molecular Formula: C28H19Br2F4NO3
Molecular Weight: 653.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccc(F)cc3F)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
Standard InChI: InChI=1S/C28H19Br2F4NO3/c29-23-9-17(11-27(36)37)10-24(30)28(23)35(15-18-7-20(32)12-21(33)8-18)14-16-1-4-22(5-2-16)38-26-6-3-19(31)13-25(26)34/h1-10,12-13H,11,14-15H2,(H,36,37)
Standard InChI Key: NFDVKFWBLCAWOT-UHFFFAOYSA-N
Associated Targets(Human)
Glucocorticoid receptor 14987 Activities
Associated Targets(non-human)
Glucocorticoid receptor 1330 Activities
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Rattus norvegicus 775804 Activities
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Liver 4264 Activities
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Mus musculus 284745 Activities
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Molecule Features
| 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 |
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: 653.26 | Molecular Weight (Monoisotopic): 650.9668 | AlogP: 8.39 | #Rotatable Bonds: 9 |
| Polar Surface Area: 49.77 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.67 | CX Basic pKa: | CX LogP: 8.78 | CX LogD: 5.27 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.18 | Np Likeness Score: -0.89 |
References
| 1. Shah K, Patel D, Jadav P, Sheikh M, Sairam KV, Joharapurkar A, Jain MR, Bahekar R.. (2012) Discovery of liver selective non-steroidal glucocorticoid receptor antagonist as novel antidiabetic agents., 22 (18): [PMID:22917520] [10.1016/j.bmcl.2012.07.078] |
Source
Source(1):