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ID: ALA1521250
Max Phase: Preclinical
Molecular Formula: C20H13Cl2N3O2
Molecular Weight: 398.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc3ccccc3nc2c1NC(=O)c1ccc(Cl)cc1Cl
Standard InChI: InChI=1S/C20H13Cl2N3O2/c1-27-17-9-8-16-18(24-15-5-3-2-4-14(15)23-16)19(17)25-20(26)12-7-6-11(21)10-13(12)22/h2-10H,1H3,(H,25,26)
Standard InChI Key: NAAZOUSRAVRLLT-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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TSG101 Tbio Tumor susceptibility gene 101 protein (2874 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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CRHR2 Tchem Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein (4148 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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Associated Targets(non-human)
mex-5 Zinc finger protein mex-5 (1676 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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pos-1 Cytoplasmic zinc-finger protein (1690 Activities)
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glf UDP-galactopyranose mutase (153 Activities)
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mazF mRNA interferase MazF (968 Activities)
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Tb08.30K1.730 Putative uncharacterized protein (6616 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: 398.25 | Molecular Weight (Monoisotopic): 397.0385 | AlogP: 5.35 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.11 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.68 | CX Basic pKa: 2.31 | CX LogP: 5.20 | CX LogD: 5.20 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: -1.09 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):