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ID: ALA1588205
Max Phase: Preclinical
Molecular Formula: C16H13Cl2NO4
Molecular Weight: 354.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1c(Cl)cc(C(=O)Nc2ccccc2C(=O)O)cc1Cl
Standard InChI: InChI=1S/C16H13Cl2NO4/c1-2-23-14-11(17)7-9(8-12(14)18)15(20)19-13-6-4-3-5-10(13)16(21)22/h3-8H,2H2,1H3,(H,19,20)(H,21,22)
Standard InChI Key: FHFFZQVWNMAMDH-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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HEK293 (82097 Activities)
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ABL1 Tclin Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 (230 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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Plasmodium falciparum (966862 Activities)
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Dengue virus type 2 NS3 protein (2214 Activities)
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Vero (26788 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
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Properties
| Molecular Weight: 354.19 | Molecular Weight (Monoisotopic): 353.0222 | AlogP: 4.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.55 | CX Basic pKa: | CX LogP: 4.78 | CX LogD: 1.42 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: -1.24 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):