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ID: ALA5274745
Chembl Id: CHEMBL5274745
Max Phase: Preclinical
Molecular Formula: C27H18N4O5
Molecular Weight: 478.46
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc(C2c3c(Nc4ccc([N+](=O)[O-])cc4)ncnc3Oc3c2c(=O)oc2ccccc32)cc1
Standard InChI: InChI=1S/C27H18N4O5/c1-15-6-8-16(9-7-15)21-22-24(19-4-2-3-5-20(19)35-27(22)32)36-26-23(21)25(28-14-29-26)30-17-10-12-18(13-11-17)31(33)34/h2-14,21H,1H3,(H,28,29,30)
Standard InChI Key: PKZAECFGJHMWFH-UHFFFAOYSA-N
Alternative Forms
Associated Targets(non-human)
Micrococcus luteus (7463 Activities)
Bacillus subtilis (32866 Activities)
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Staphylococcus aureus (210822 Activities)
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Escherichia coli (133304 Activities)
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Raoultella planticola (618 Activities)
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Pseudomonas aeruginosa (123386 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: 478.46 | Molecular Weight (Monoisotopic): 478.1277 | AlogP: 5.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 120.39 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.95 | CX Basic pKa: 3.82 | CX LogP: 5.41 | CX LogD: 5.41 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.19 | Np Likeness Score: -0.82 |
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):