| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5291356
Max Phase: Preclinical
Molecular Formula: C25H22ClN3O2
Molecular Weight: 431.92
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(=O)C2=C(C1)Oc1ncn(-c3cccc(Cl)c3)c(=N)c1C2c1ccccc1
Standard InChI: InChI=1S/C25H22ClN3O2/c1-25(2)12-18(30)21-19(13-25)31-24-22(20(21)15-7-4-3-5-8-15)23(27)29(14-28-24)17-10-6-9-16(26)11-17/h3-11,14,20,27H,12-13H2,1-2H3
Standard InChI Key: KBONBXWTGOZKAG-UHFFFAOYSA-N
Associated Targets(Human)
Homo sapiens (32628 Activities)
Associated Targets(non-human)
PPO2 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: 431.92 | Molecular Weight (Monoisotopic): 431.1401 | AlogP: 5.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.97 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.71 | CX LogP: 4.89 | CX LogD: 4.88 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.61 | Np Likeness Score: -0.87 |
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):