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ID: ALA5204859
Max Phase: Preclinical
Molecular Formula: C28H36N4O2
Molecular Weight: 460.62
Associated Items:
Representations
Canonical SMILES: CCNC(=O)c1ccc(-c2ccc(CN3CCCC34CCN(C3CCCCC3)C4=O)cc2)cn1
Standard InChI: InChI=1S/C28H36N4O2/c1-2-29-26(33)25-14-13-23(19-30-25)22-11-9-21(10-12-22)20-31-17-6-15-28(31)16-18-32(27(28)34)24-7-4-3-5-8-24/h9-14,19,24H,2-8,15-18,20H2,1H3,(H,29,33)
Standard InChI Key: WYICFQFUTOHKAU-UHFFFAOYSA-N
Associated Targets(Human)
11-beta-hydroxysteroid dehydrogenase 1 5910 Activities
HERG 29587 Activities
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Pregnane X receptor 6667 Activities
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Associated Targets(non-human)
Nuclear receptor subfamily 1 group I member 2 641 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 460.62 | Molecular Weight (Monoisotopic): 460.2838 | AlogP: 4.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.26 | CX LogP: 3.66 | CX LogD: 2.74 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.69 | Np Likeness Score: -0.72 |
References
| 1. Burns DM, He C, Li YL, Zhuo J, Qian DQ, Chen L, Jalluri R, Diamond S, Covington MB, Li Y, Wynn R, Scherle P, Yeleswaram S, Hollis G, Friedman S, Metcalf B, Yao W.. (2022) Discovery of a novel 2-spiroproline steroid mimetic scaffold for the potent inhibition of 11β-HSD1., 73 [PMID:35835377] [10.1016/j.bmcl.2022.128884] |
Source
Source(1):