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ID: ALA5276772
Chembl Id: CHEMBL5276772
Max Phase: Preclinical
Molecular Formula: C18H10BrN5O
Molecular Weight: 392.22
Associated Items:
Names and Identifiers
Canonical SMILES: N#CCc1nc2c3c(ncn2n1)Oc1ccc2cc(Br)ccc2c1C3
Standard InChI: InChI=1S/C18H10BrN5O/c19-11-2-3-12-10(7-11)1-4-15-13(12)8-14-17-22-16(5-6-20)23-24(17)9-21-18(14)25-15/h1-4,7,9H,5,8H2
Standard InChI Key: SJBANRHOMXUUJP-UHFFFAOYSA-N
Alternative Forms
Associated Targets(non-human)
Aspergillus ochraceus (560 Activities)
Penicillium chrysogenum (1593 Activities)
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Staphylococcus aureus (210822 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: 392.22 | Molecular Weight (Monoisotopic): 391.0069 | AlogP: 3.80 | #Rotatable Bonds: 1 |
| Polar Surface Area: 76.10 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.78 | CX Basic pKa: 0.50 | CX LogP: 4.36 | CX LogD: 4.36 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.43 | Np Likeness Score: -1.01 |
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):