ID: ALA2440889
Max Phase: Preclinical
Molecular Formula: C21H31NO2
Molecular Weight: 329.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](N)C[C@]12C
Standard InChI: InChI=1S/C21H31NO2/c1-12(23)16-6-7-17-15-5-4-13-10-14(24)8-9-20(13,2)19(15)18(22)11-21(16,17)3/h10,15-19H,4-9,11,22H2,1-3H3/t15-,16+,17-,18-,19+,20-,21+/m0/s1
Standard InChI Key: JJZRNDBNQRDGDF-ATWVFEABSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 329.48 | Molecular Weight (Monoisotopic): 329.2355 | AlogP: 3.66 | #Rotatable Bonds: 1 |
| Polar Surface Area: 60.16 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.04 | CX LogP: 2.73 | CX LogD: 0.24 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: 2.24 |
| 1. Pandya K, Dietrich D, Seibert J, Vederas JC, Odermatt A.. (2013) Synthesis of sterically encumbered 11β-aminoprogesterone derivatives and evaluation as 11β-hydroxysteroid dehydrogenase inhibitors and mineralocorticoid receptor antagonists., 21 (21): [PMID:24074876] [10.1016/j.bmc.2013.08.068] |
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