| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3659493
Max Phase: Preclinical
Molecular Formula: C22H20ClN3O
Molecular Weight: 377.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N1CCC2(c3c[nH]c4ncccc34)CC12)C1(c2ccc(Cl)cc2)CC1
Standard InChI: InChI=1S/C22H20ClN3O/c23-15-5-3-14(4-6-15)21(7-8-21)20(27)26-11-9-22(12-18(22)26)17-13-25-19-16(17)2-1-10-24-19/h1-6,10,13,18H,7-9,11-12H2,(H,24,25)
Standard InChI Key: KXCFQRTUSWKVDX-UHFFFAOYSA-N
Associated Targets(Human)
11-beta-hydroxysteroid dehydrogenase 1 5910 Activities
Associated Targets(non-human)
11-beta-hydroxysteroid dehydrogenase 1 202 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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11-beta-hydroxysteroid dehydrogenase 1 1542 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 377.88 | Molecular Weight (Monoisotopic): 377.1295 | AlogP: 4.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.99 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.33 | CX LogP: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.74 | Np Likeness Score: -0.55 |
References
| 1. (2013) Fused pyrrolidino-cyclopropane derivatives as selective 11-beta-hydroxysteroid dehydrogenase type 1 inhibitors, |
Source
Source(1):