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ID: ALA1517198
Max Phase: Preclinical
Molecular Formula: C14H10ClN3O
Molecular Weight: 271.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1ccc[nH]1)C(=O)Nc1ccccc1Cl
Standard InChI: InChI=1S/C14H10ClN3O/c15-12-5-1-2-6-13(12)18-14(19)10(9-16)8-11-4-3-7-17-11/h1-8,17H,(H,18,19)/b10-8+
Standard InChI Key: TUVWGWDBKAWGAZ-CSKARUKUSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 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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POLI Tchem DNA polymerase iota (116820 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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Associated Targets(non-human)
ampC Beta-lactamase AmpC (62480 Activities)
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Plasmodium falciparum (966862 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
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Mechanisms of Action
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Properties
| Molecular Weight: 271.71 | Molecular Weight (Monoisotopic): 271.0512 | AlogP: 3.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.68 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.87 | CX Basic pKa: | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.66 | Np Likeness Score: -1.68 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):