| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274570
Max Phase: Preclinical
Molecular Formula: C29H25N3O2
Molecular Weight: 447.54
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(=O)C2=C(C1)Oc1ncn(-c3cccc4ccccc34)c(=N)c1C2c1ccccc1
Standard InChI: InChI=1S/C29H25N3O2/c1-29(2)15-22(33)25-23(16-29)34-28-26(24(25)19-10-4-3-5-11-19)27(30)32(17-31-28)21-14-8-12-18-9-6-7-13-20(18)21/h3-14,17,24,30H,15-16H2,1-2H3
Standard InChI Key: NJGPYMFTPCLITR-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: 447.54 | Molecular Weight (Monoisotopic): 447.1947 | AlogP: 5.67 | #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: 5.59 | CX LogP: 5.27 | CX LogD: 5.26 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.43 | Np Likeness Score: -0.51 |
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):