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ID: ALA4172752
Max Phase: Preclinical
Molecular Formula: C21H15FN4O3
Molecular Weight: 390.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2nc(Nc3cccc(F)c3)c3cc([N+](=O)[O-])ccc3n2)c1
Standard InChI: InChI=1S/C21H15FN4O3/c1-29-17-7-2-4-13(10-17)20-24-19-9-8-16(26(27)28)12-18(19)21(25-20)23-15-6-3-5-14(22)11-15/h2-12H,1H3,(H,23,24,25)
Standard InChI Key: NJBOUBQCRPJUIU-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: 390.37 | Molecular Weight (Monoisotopic): 390.1128 | AlogP: 5.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.42 | CX LogP: 5.62 | CX LogD: 5.62 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: -1.90 |
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):