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ID: ALA3291349
Max Phase: Preclinical
Molecular Formula: C18H20Cl2N2O
Molecular Weight: 351.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c2c(c(=O)n1-c1c(Cl)cccc1Cl)[C@H]1CC[C@]2(C)C1(C)C
Standard InChI: InChI=1S/C18H20Cl2N2O/c1-17(2)10-8-9-18(17,3)15-13(10)16(23)22(21(15)4)14-11(19)6-5-7-12(14)20/h5-7,10H,8-9H2,1-4H3/t10-,18+/m1/s1
Standard InChI Key: OOBNDFSIHFWGOH-MGNBDDOMSA-N
Associated Targets(Human)
11-beta-hydroxysteroid dehydrogenase 1 5910 Activities
Associated Targets(non-human)
11-beta-hydroxysteroid dehydrogenase 1 202 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: 351.28 | Molecular Weight (Monoisotopic): 350.0953 | AlogP: 4.66 | #Rotatable Bonds: 1 |
| Polar Surface Area: 26.93 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.03 | CX LogD: 4.03 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: 0.27 |
References
| 1. Gillespie P, Pietranico-Cole S, Myers M, Bilotta JA, Conde-Knape K, Fotouhi N, Goodnow RA, Guertin KR, Hamilton MM, Haynes NE, Liu B, Qi L, Ren Y, Scott NR, So SS, Spence C, Taub R, Thakkar K, Tilley JW, Zwingelstein C.. (2014) Discovery of camphor-derived pyrazolones as 11β-hydroxysteroid dehydrogenase type 1 inhibitors., 24 (12): [PMID:24815509] [10.1016/j.bmcl.2014.04.049] |
Source
Source(1):