| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277057
Max Phase: Preclinical
Molecular Formula: C22H19N5O2
Molecular Weight: 385.43
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(CC#N)nc3c1C2c1ccccc1
Standard InChI: InChI=1S/C22H19N5O2/c1-22(2)10-14(28)18-15(11-22)29-21-19(17(18)13-6-4-3-5-7-13)20-25-16(8-9-23)26-27(20)12-24-21/h3-7,12,17H,8,10-11H2,1-2H3
Standard InChI Key: IXGKODVDEVNBKI-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 |
|---|
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: 385.43 | Molecular Weight (Monoisotopic): 385.1539 | AlogP: 3.36 | #Rotatable Bonds: 2 |
| Polar Surface Area: 93.17 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.78 | CX Basic pKa: 0.12 | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: -1.12 |
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):