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ID: ALA4168022
Max Phase: Preclinical
Molecular Formula: C21H13F3N4O3
Molecular Weight: 426.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc2nc(-c3cccc(C(F)(F)F)c3)nc(Nc3cccc(O)c3)c2c1
Standard InChI: InChI=1S/C21H13F3N4O3/c22-21(23,24)13-4-1-3-12(9-13)19-26-18-8-7-15(28(30)31)11-17(18)20(27-19)25-14-5-2-6-16(29)10-14/h1-11,29H,(H,25,26,27)
Standard InChI Key: FTGZVBPWZXMQTO-UHFFFAOYSA-N
Associated Targets(Human)
Multidrug resistance-associated protein 1 2587 Activities
P-glycoprotein 1 14716 Activities
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ATP-binding cassette sub-family G member 2 4927 Activities
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Associated Targets(non-human)
MDCK-II 565 Activities
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Molecule Features
| 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 |
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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Properties
| Molecular Weight: 426.35 | Molecular Weight (Monoisotopic): 426.0940 | AlogP: 5.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.17 | CX Basic pKa: 3.48 | CX LogP: 6.27 | CX LogD: 6.26 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: -1.61 |
References
| 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] |
Source
Source(1):