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ID: ALA5269553
Chembl Id: CHEMBL5269553
Max Phase: Preclinical
Molecular Formula: C23H18BrN3O2
Molecular Weight: 448.32
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(C2c3c(ncn(C)c3=N)Oc3ccc4cc(Br)ccc4c32)cc1
Standard InChI: InChI=1S/C23H18BrN3O2/c1-27-12-26-23-21(22(27)25)19(13-3-7-16(28-2)8-4-13)20-17-9-6-15(24)11-14(17)5-10-18(20)29-23/h3-12,19,25H,1-2H3
Standard InChI Key: PTOMMFRNDGKLML-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: 448.32 | Molecular Weight (Monoisotopic): 447.0582 | AlogP: 5.11 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.13 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.70 | CX LogP: 4.79 | CX LogD: 3.50 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.41 | Np Likeness Score: -0.53 |
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):