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ID: ALA4248460
Max Phase: Preclinical
Molecular Formula: C17H15Cl2N3O
Molecular Weight: 348.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C17H15Cl2N3O/c18-14-6-5-12(9-15(14)19)22-17(23)20-8-7-11-10-21-16-4-2-1-3-13(11)16/h1-6,9-10,21H,7-8H2,(H2,20,22,23)
Standard InChI Key: JAWNRLZTUAFYAS-UHFFFAOYSA-N
Associated Targets(Human)
Aspartate aminotransferase, cytoplasmic 118 Activities
Associated Targets(non-human)
Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Acinetobacter baumannii 41033 Activities
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4T1 1737 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: 348.23 | Molecular Weight (Monoisotopic): 347.0592 | AlogP: 4.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.92 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.29 | CX Basic pKa: | CX LogP: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.62 | Np Likeness Score: -1.55 |
References
| 1. Anglin J, Zavareh RB, Sander PN, Haldar D, Mullarky E, Cantley LC, Kimmelman AC, Lyssiotis CA, Lairson LL.. (2018) Discovery and optimization of aspartate aminotransferase 1 inhibitors to target redox balance in pancreatic ductal adenocarcinoma., 28 (16): [PMID:29731362] [10.1016/j.bmcl.2018.04.061] |
| 2. Minrovic BM, Hubble VB, Barker WT, Jania LA, Melander RJ, Koller BH, Melander C.. (2019) Second-Generation Tryptamine Derivatives Potently Sensitize Colistin Resistant Bacteria to Colistin., 10 (5): [PMID:31098007] [10.1021/acsmedchemlett.9b00135] |
Source
Source(1):