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ID: ALA3344393
Max Phase: Preclinical
Molecular Formula: C24H25N3O2
Molecular Weight: 387.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/c2cccc3c2ccn3CCCn2ccnc2)cc(OC)c1
Standard InChI: InChI=1S/C24H25N3O2/c1-28-21-15-19(16-22(17-21)29-2)7-8-20-5-3-6-24-23(20)9-13-27(24)12-4-11-26-14-10-25-18-26/h3,5-10,13-18H,4,11-12H2,1-2H3/b8-7+
Standard InChI Key: JNCMZCZFSIAVQJ-BQYQJAHWSA-N
Associated Targets(Human)
Cytochrome P450 24A1 161 Activities
Associated Targets(non-human)
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial 60 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: 387.48 | Molecular Weight (Monoisotopic): 387.1947 | AlogP: 5.12 | #Rotatable Bonds: 8 |
| Polar Surface Area: 41.21 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.53 | CX LogP: 4.29 | CX LogD: 4.25 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: -1.01 |
References
| 1. Ferla S, Gomaa MS, Brancale A, Zhu J, Ochalek JT, DeLuca HF, Simons C.. (2014) Novel styryl-indoles as small molecule inhibitors of 25-hydroxyvitamin D-24-hydroxylase (CYP24A1): Synthesis and biological evaluation., 87 [PMID:25240094] [10.1016/j.ejmech.2014.09.035] |
Source
Source(1):