| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5280034
Max Phase: Preclinical
Molecular Formula: C26H25N3O3
Molecular Weight: 427.50
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2cnc3c(c2=N)C(c2ccccc2)C2=C(CC(C)(C)CC2=O)O3)cc1
Standard InChI: InChI=1S/C26H25N3O3/c1-26(2)13-19(30)22-20(14-26)32-25-23(21(22)16-7-5-4-6-8-16)24(27)29(15-28-25)17-9-11-18(31-3)12-10-17/h4-12,15,21,27H,13-14H2,1-3H3
Standard InChI Key: ZDXNJTLKVLSBGG-UHFFFAOYSA-N
Associated Targets(Human)
Homo sapiens 32628 Activities
Associated Targets(non-human)
Tyrosinase 3884 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 427.50 | Molecular Weight (Monoisotopic): 427.1896 | AlogP: 4.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.20 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.32 | CX LogP: 4.12 | CX LogD: 4.09 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.67 | Np Likeness Score: -0.55 |
References
| 1. Elattar KM, El-Khateeb AY, Hamed SE.. (2022) Insights into the recent progress in the medicinal chemistry of pyranopyrimidine analogs., 13 (5.0): [PMID:35694689] [10.1039/d2md00076h] |
Source
Source(1):