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ID: ALA5279261
Chembl Id: CHEMBL5279261
Max Phase: Preclinical
Molecular Formula: C16H9BrN4O
Molecular Weight: 353.18
Associated Items:
Names and Identifiers
Canonical SMILES: Brc1ccc2c3c(ccc2c1)Oc1ncn2ncnc2c1C3
Standard InChI: InChI=1S/C16H9BrN4O/c17-10-2-3-11-9(5-10)1-4-14-12(11)6-13-15-18-7-20-21(15)8-19-16(13)22-14/h1-5,7-8H,6H2
Standard InChI Key: YVUOVOIMMCHQHU-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: 353.18 | Molecular Weight (Monoisotopic): 351.9960 | AlogP: 3.74 | #Rotatable Bonds: 0 |
| Polar Surface Area: 52.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.85 | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.43 | Np Likeness Score: -0.78 |
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):