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ID: ALA1612418
Max Phase: Preclinical
Molecular Formula: C22H20N4O2
Molecular Weight: 372.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2nc3ccc(NC(=O)COc4ccccc4C)cc3n2)cc1
Standard InChI: InChI=1S/C22H20N4O2/c1-15-7-10-18(11-8-15)26-24-19-12-9-17(13-20(19)25-26)23-22(27)14-28-21-6-4-3-5-16(21)2/h3-13H,14H2,1-2H3,(H,23,27)
Standard InChI Key: LKAZLKLHUAIYCE-UHFFFAOYSA-N
Associated Targets(Human)
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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clpP ATP-dependent Clp protease proteolytic subunit (20705 Activities)
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ethR HTH-type transcriptional regulator EthR (94 Activities)
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ethR HTH-type transcriptional regulator EthR (46 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: 372.43 | Molecular Weight (Monoisotopic): 372.1586 | AlogP: 4.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.33 | CX Basic pKa: | CX LogP: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -2.06 |
References
| 1. PubChem BioAssay data set, |
| 2. Flipo M, Willand N, Lecat-Guillet N, Hounsou C, Desroses M, Leroux F, Lens Z, Villeret V, Wohlkönig A, Wintjens R, Christophe T, Kyoung Jeon H, Locht C, Brodin P, Baulard AR, Déprez B.. (2012) Discovery of novel N-phenylphenoxyacetamide derivatives as EthR inhibitors and ethionamide boosters by combining high-throughput screening and synthesis., 55 (14): [PMID:22738293] [10.1021/jm300377g] |
Source
Source(2):