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ID: ALA166031
Max Phase: Preclinical
Molecular Formula: C19H20N4O3
Molecular Weight: 352.39
Molecule Type: Small molecule
Associated Items:
ID: ALA166031
Max Phase: Preclinical
Molecular Formula: C19H20N4O3
Molecular Weight: 352.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)no1
Standard InChI: InChI=1S/C19H20N4O3/c1-19(2,3)16-12-17(23-26-16)22-18(24)21-13-4-6-14(7-5-13)25-15-8-10-20-11-9-15/h4-12H,1-3H3,(H2,21,22,23,24)
Standard InChI Key: XKNAGLMNQADBQE-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | 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: 352.39 | Molecular Weight (Monoisotopic): 352.1535 | AlogP: 4.80 | #Rotatable Bonds: 4 |
Polar Surface Area: 89.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 8.27 | CX Basic pKa: 5.95 | CX LogP: 3.83 | CX LogD: 3.76 |
Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -1.55 |
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