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AMINOQUINURIDE
ID: ALA87223
Max Phase: Phase
Molecular Formula: C21H20N6O
Molecular Weight: 372.43
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Aminoquinuride
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
Standard InChI: InChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)
Standard InChI Key: HOUSDILKOJMENG-UHFFFAOYSA-N
Associated Targets(Human)
C5AR1 Tclin C5a anaphylatoxin chemotactic receptor (2677 Activities)
Homo sapiens (32628 Activities)
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MPO Tchem Myeloperoxidase (1002 Activities)
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PPM1A Tchem Protein phosphatase 2C alpha (38 Activities)
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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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BLM Tchem Bloom syndrome protein (4248 Activities)
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ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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MMP9 Tchem Matrix metalloproteinase 9 (6779 Activities)
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MMP1 Tchem Matrix metalloproteinase-1 (7046 Activities)
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GNB1 Tbio Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (71 Activities)
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EYA2 Tbio Eyes absent homolog 2 (5884 Activities)
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Associated Targets(non-human)
ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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Bacillus anthracis (2936 Activities)
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Plasmodium falciparum (966862 Activities)
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Pmp22 Peripheral myelin protein 22 (1279 Activities)
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botA Botulinum neurotoxin type A (1303 Activities)
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lef Anthrax lethal factor (7585 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: Yes | 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: 372.43 | Molecular Weight (Monoisotopic): 372.1699 | AlogP: 4.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 118.95 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.52 | CX Basic pKa: 9.07 | CX LogP: 2.04 | CX LogD: -0.48 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.42 | Np Likeness Score: -0.98 |
References
| 1. Lanza TJ, Durette PL, Rollins T, Siciliano S, Cianciarulo DN, Kobayashi SV, Caldwell CG, Springer MS, Hagmann WK.. (1992) Substituted 4,6-diaminoquinolines as inhibitors of C5a receptor binding., 35 (2): [PMID:1310118] [10.1021/jm00080a008] |
| 2. Rogers JP, Beuscher AE, Flajolet M, McAvoy T, Nairn AC, Olson AJ, Greengard P.. (2006) Discovery of protein phosphatase 2C inhibitors by virtual screening., 49 (5): [PMID:16509582] [10.1021/jm051033y] |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
| 5. PubChem BioAssay data set, |
| 6. Panchal RG, Ulrich RL, Lane D, Butler MM, Houseweart C, Opperman T, Williams JD, Peet NP, Moir DT, Nguyen T, Gussio R, Bowlin T, Bavari S.. (2009) Novel broad-spectrum bis-(imidazolinylindole) derivatives with potent antibacterial activities against antibiotic-resistant strains., 53 (10): [PMID:19635954] [10.1128/aac.01709-08] |
| 7. PubChem BioAssay data set, |
| 8. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
| 9. Williams JD, Khan AR, Cardinale SC, Butler MM, Bowlin TL, Peet NP.. (2014) Small molecule inhibitors of anthrax lethal factor toxin., 22 (1): [PMID:24290062] [10.1016/j.bmc.2013.11.009] |
| 10. (2010) Compositions and methods for inhibiting g protein signaling, |
| 11. Li J, Ge Y, Huang JX, Strømgaard K, Zhang X, Xiong XF.. (2020) Heterotrimeric G Proteins as Therapeutic Targets in Drug Discovery., 63 (10): [PMID:31841625] [10.1021/acs.jmedchem.9b01452] |
| 12. (2012) Inhibitors of eya2, |
Source
Source(4):