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ID: ALA4104395
Max Phase: Preclinical
Molecular Formula: C21H21N5O3
Molecular Weight: 391.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1[nH]nc(O)c1C(c1ccc(OCc2ccncc2)cc1)c1c(O)n[nH]c1C
Standard InChI: InChI=1S/C21H21N5O3/c1-12-17(20(27)25-23-12)19(18-13(2)24-26-21(18)28)15-3-5-16(6-4-15)29-11-14-7-9-22-10-8-14/h3-10,19H,11H2,1-2H3,(H2,23,25,27)(H2,24,26,28)
Standard InChI Key: HSQRCMCFCODCBI-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: 391.43 | Molecular Weight (Monoisotopic): 391.1644 | AlogP: 3.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 119.94 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.11 | CX Basic pKa: 5.00 | CX LogP: 3.15 | CX LogD: 1.50 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: -0.81 |
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):