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ID: ALA4099180
Max Phase: Preclinical
Molecular Formula: C17H21Cl2N7OS
Molecular Weight: 442.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCn1nnnc1SCC(O)(Cn1ccnc1)c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C17H21Cl2N7OS/c1-24(2)7-8-26-16(21-22-23-26)28-11-17(27,10-25-6-5-20-12-25)14-4-3-13(18)9-15(14)19/h3-6,9,12,27H,7-8,10-11H2,1-2H3
Standard InChI Key: QHXORWQJCWUMAN-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 24A1 161 Activities
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial 12 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: 442.38 | Molecular Weight (Monoisotopic): 441.0905 | AlogP: 2.42 | #Rotatable Bonds: 9 |
| Polar Surface Area: 84.89 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.01 | CX Basic pKa: 8.35 | CX LogP: 2.56 | CX LogD: 1.53 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -2.10 |
References
| 1. Taban IM, Zhu J, DeLuca HF, Simons C.. (2017) Analysis of the binding sites of vitamin D 1α-hydroxylase (CYP27B1) and vitamin D 24-hydroxylase (CYP24A1) for the design of selective CYP24A1 inhibitors: Homology modelling, molecular dynamics simulations and identification of key binding requirements., 25 (20): [PMID:28886997] [10.1016/j.bmc.2017.08.036] |
Source
Source(1):