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ID: ALA4166754
Max Phase: Preclinical
Molecular Formula: C21H12F3N5O5
Molecular Weight: 471.35
Molecule Type: Small molecule
Associated Items:
ID: ALA4166754
Max Phase: Preclinical
Molecular Formula: C21H12F3N5O5
Molecular Weight: 471.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])c1ccc2nc(-c3cccc(C(F)(F)F)c3)nc(Nc3ccc(O)c([N+](=O)[O-])c3)c2c1
Standard InChI: InChI=1S/C21H12F3N5O5/c22-21(23,24)12-3-1-2-11(8-12)19-26-16-6-5-14(28(31)32)10-15(16)20(27-19)25-13-4-7-18(30)17(9-13)29(33)34/h1-10,30H,(H,25,26,27)
Standard InChI Key: FSNCBCISRCCRAI-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: 471.35 | Molecular Weight (Monoisotopic): 471.0791 | AlogP: 5.58 | #Rotatable Bonds: 5 |
Polar Surface Area: 144.32 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
#RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 7.60 | CX Basic pKa: 3.45 | CX LogP: 6.22 | CX LogD: 6.01 |
Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.22 | Np Likeness Score: -1.66 |
1. Krapf MK, Gallus J, Namasivayam V, Wiese M.. (2018) 2,4,6-Substituted Quinazolines with Extraordinary Inhibitory Potency toward ABCG2., 61 (17): [PMID:30075623] [10.1021/acs.jmedchem.8b01011] |
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