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ID: ALA4163063
Max Phase: Preclinical
Molecular Formula: C20H13N5O5
Molecular Weight: 403.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc2nc(-c3ccccc3)nc(Nc3ccc(O)c([N+](=O)[O-])c3)c2c1
Standard InChI: InChI=1S/C20H13N5O5/c26-18-9-6-13(10-17(18)25(29)30)21-20-15-11-14(24(27)28)7-8-16(15)22-19(23-20)12-4-2-1-3-5-12/h1-11,26H,(H,21,22,23)
Standard InChI Key: WUFWITFQSRNLLX-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: 403.35 | Molecular Weight (Monoisotopic): 403.0917 | AlogP: 4.56 | #Rotatable Bonds: 5 |
| Polar Surface Area: 144.32 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.60 | CX Basic pKa: 3.50 | CX LogP: 5.34 | CX LogD: 5.13 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.28 | Np Likeness Score: -1.46 |
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):