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ID: ALA3344395
Max Phase: Preclinical
Molecular Formula: C25H27N3O2
Molecular Weight: 401.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/c2cccc3c2ccn3CCCCn2ccnc2)cc(OC)c1
Standard InChI: InChI=1S/C25H27N3O2/c1-29-22-16-20(17-23(18-22)30-2)8-9-21-6-5-7-25-24(21)10-14-28(25)13-4-3-12-27-15-11-26-19-27/h5-11,14-19H,3-4,12-13H2,1-2H3/b9-8+
Standard InChI Key: ILIVVUDENIQBQC-CMDGGOBGSA-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: 401.51 | Molecular Weight (Monoisotopic): 401.2103 | AlogP: 5.51 | #Rotatable Bonds: 9 |
| 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: 4.80 | CX LogD: 4.76 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.27 | Np Likeness Score: -0.98 |
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):