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ID: ALA4159686
Max Phase: Preclinical
Molecular Formula: C20H12N6O2
Molecular Weight: 368.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(Nc2nc(-c3ccncc3)nc3ccc([N+](=O)[O-])cc23)c1
Standard InChI: InChI=1S/C20H12N6O2/c21-12-13-2-1-3-15(10-13)23-20-17-11-16(26(27)28)4-5-18(17)24-19(25-20)14-6-8-22-9-7-14/h1-11H,(H,23,24,25)
Standard InChI Key: UBDOYGVMAGRXTP-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: 368.36 | Molecular Weight (Monoisotopic): 368.1022 | AlogP: 4.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 117.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.84 | CX Basic pKa: 3.58 | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.42 | Np Likeness Score: -2.11 |
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):