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ID: ALA5286708
Chembl Id: CHEMBL5286708
Max Phase: Preclinical
Molecular Formula: C19H13BrN4O3
Molecular Weight: 425.24
Associated Items:
Names and Identifiers
Canonical SMILES: CCOC(=O)c1nc2c3c(ncn2n1)Oc1ccc2cc(Br)ccc2c1C3
Standard InChI: InChI=1S/C19H13BrN4O3/c1-2-26-19(25)16-22-17-14-8-13-12-5-4-11(20)7-10(12)3-6-15(13)27-18(14)21-9-24(17)23-16/h3-7,9H,2,8H2,1H3
Standard InChI Key: PLXKAJBZXJRDIS-UHFFFAOYSA-N
Alternative Forms
Associated Targets(non-human)
Aspergillus ochraceus (560 Activities)
Penicillium chrysogenum (1593 Activities)
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Bacillus cereus (7522 Activities)
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Serratia marcescens (3237 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: 425.24 | Molecular Weight (Monoisotopic): 424.0171 | AlogP: 3.91 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.40 | Np Likeness Score: -0.95 |
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):