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ID: ALA4167856
Max Phase: Preclinical
Molecular Formula: C23H17F3N4O4
Molecular Weight: 470.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nc(-c3cccc(C(F)(F)F)c3)nc3ccc([N+](=O)[O-])cc23)cc1OC
Standard InChI: InChI=1S/C23H17F3N4O4/c1-33-19-9-6-15(11-20(19)34-2)27-22-17-12-16(30(31)32)7-8-18(17)28-21(29-22)13-4-3-5-14(10-13)23(24,25)26/h3-12H,1-2H3,(H,27,28,29)
Standard InChI Key: RREYFAKMGYIYMQ-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: 470.41 | Molecular Weight (Monoisotopic): 470.1202 | AlogP: 5.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.41 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.53 | CX LogP: 6.15 | CX LogD: 6.15 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.27 | Np Likeness Score: -1.67 |
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):