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ID: ALA3344392
Max Phase: Preclinical
Molecular Formula: C22H21N3
Molecular Weight: 327.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C(=C/c1cccc2c1ccn2CCCn1ccnc1)\c1ccccc1
Standard InChI: InChI=1S/C22H21N3/c1-2-6-19(7-3-1)10-11-20-8-4-9-22-21(20)12-16-25(22)15-5-14-24-17-13-23-18-24/h1-4,6-13,16-18H,5,14-15H2/b11-10+
Standard InChI Key: QMVYNHXRCVEECP-ZHACJKMWSA-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: 327.43 | Molecular Weight (Monoisotopic): 327.1735 | AlogP: 5.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 22.75 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.53 | CX LogP: 4.60 | CX LogD: 4.56 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.45 | Np Likeness Score: -1.19 |
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):