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ID: ALA5279475
Chembl Id: CHEMBL5279475
Max Phase: Preclinical
Molecular Formula: C20H13N5O5S
Molecular Weight: 435.42
Associated Items:
ID: ALA5279475
Chembl Id: CHEMBL5279475
Max Phase: Preclinical
Molecular Formula: C20H13N5O5S
Molecular Weight: 435.42
Associated Items:
Canonical SMILES: Nc1cc(-c2ccc([N+](=O)[O-])cc2)nc2c1C(c1cccs1)c1c([nH]c(=O)[nH]c1=O)O2
Standard InChI: InChI=1S/C20H13N5O5S/c21-11-8-12(9-3-5-10(6-4-9)25(28)29)22-18-14(11)15(13-2-1-7-31-13)16-17(26)23-20(27)24-19(16)30-18/h1-8,15H,(H2,21,22)(H2,23,24,26,27)
Standard InChI Key: BMULIHKKHQHUGJ-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 435.42 | Molecular Weight (Monoisotopic): 435.0637 | AlogP: 2.96 | #Rotatable Bonds: 3 |
Polar Surface Area: 157.00 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 8.41 | CX Basic pKa: 4.81 | CX LogP: 2.94 | CX LogD: 2.90 |
Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.29 | Np Likeness Score: -1.19 |
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] |
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