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ID: ALA5289643
Max Phase: Preclinical
Molecular Formula: C25H16N2O4
Molecular Weight: 408.41
Associated Items:
ID: ALA5289643
Max Phase: Preclinical
Molecular Formula: C25H16N2O4
Molecular Weight: 408.41
Associated Items:
Canonical SMILES: Cc1nc2c(c(=O)[nH]1)C(c1cccc3ccccc13)c1c(c3ccccc3oc1=O)O2
Standard InChI: InChI=1S/C25H16N2O4/c1-13-26-23(28)21-19(16-11-6-8-14-7-2-3-9-15(14)16)20-22(31-24(21)27-13)17-10-4-5-12-18(17)30-25(20)29/h2-12,19H,1H3,(H,26,27,28)
Standard InChI Key: PBYKIRCIVLLRMO-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: 408.41 | Molecular Weight (Monoisotopic): 408.1110 | AlogP: 4.62 | #Rotatable Bonds: 1 |
Polar Surface Area: 85.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 8.03 | CX Basic pKa: | CX LogP: 3.05 | CX LogD: 2.97 |
Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -0.43 |
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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