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ID: ALA5274619
Chembl Id: CHEMBL5274619
Max Phase: Preclinical
Molecular Formula: C22H13BrN4O
Molecular Weight: 429.28
Associated Items:
Names and Identifiers
Canonical SMILES: Brc1ccc2c3c(ccc2c1)Oc1ncn2nc(-c4ccccc4)nc2c1C3
Standard InChI: InChI=1S/C22H13BrN4O/c23-15-7-8-16-14(10-15)6-9-19-17(16)11-18-21-25-20(13-4-2-1-3-5-13)26-27(21)12-24-22(18)28-19/h1-10,12H,11H2
Standard InChI Key: JRNHAFCLOPFJGJ-UHFFFAOYSA-N
Alternative Forms
Associated Targets(non-human)
Aspergillus ochraceus (560 Activities)
Penicillium chrysogenum (1593 Activities)
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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 |
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Calculated Properties
| Molecular Weight: 429.28 | Molecular Weight (Monoisotopic): 428.0273 | AlogP: 5.40 | #Rotatable Bonds: 1 |
| Polar Surface Area: 52.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.00 | CX LogP: 6.39 | CX LogD: 6.39 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.35 | Np Likeness Score: -1.04 |
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):