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ID: ALA5287161
Chembl Id: CHEMBL5287161
Max Phase: Preclinical
Molecular Formula: C22H16BrN3O2
Molecular Weight: 434.29
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(C2c3c(N)ncnc3Oc3ccc4cc(Br)ccc4c32)cc1
Standard InChI: InChI=1S/C22H16BrN3O2/c1-27-15-6-2-12(3-7-15)18-19-16-8-5-14(23)10-13(16)4-9-17(19)28-22-20(18)21(24)25-11-26-22/h2-11,18H,1H3,(H2,24,25,26)
Standard InChI Key: KKJKRAVYULZOBW-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 |
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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: 434.29 | Molecular Weight (Monoisotopic): 433.0426 | AlogP: 5.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.47 | CX LogP: 5.05 | CX LogD: 5.05 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.41 | Np Likeness Score: -0.39 |
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):