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ID: ALA4282375
Max Phase: Preclinical
Molecular Formula: C16H15N3O
Molecular Weight: 265.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1nc(-c2ccccc2)cc1Cc1cncc(O)c1
Standard InChI: InChI=1S/C16H15N3O/c1-19-14(7-12-8-15(20)11-17-10-12)9-16(18-19)13-5-3-2-4-6-13/h2-6,8-11,20H,7H2,1H3
Standard InChI Key: GGCDWSJYRSGYOJ-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 11B1 1750 Activities
Cytochrome P450 19A1 6099 Activities
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Cytochrome P450 17A1 3627 Activities
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11-beta-hydroxysteroid dehydrogenase 2 1168 Activities
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11-beta-hydroxysteroid dehydrogenase 1 5910 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: 265.32 | Molecular Weight (Monoisotopic): 265.1215 | AlogP: 2.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.17 | CX Basic pKa: 5.46 | CX LogP: 2.77 | CX LogD: 2.76 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -0.54 |
References
| 1. Emmerich J, van Koppen CJ, Burkhart JL, Engeli RT, Hu Q, Odermatt A, Hartmann RW.. (2018) Accelerated skin wound healing by selective 11β-Hydroxylase (CYP11B1) inhibitors., 143 [PMID:29207342] [10.1016/j.ejmech.2017.11.018] |
Source
Source(1):