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ID: ALA534047
Max Phase: Preclinical
Molecular Formula: C17H14ClN3
Molecular Weight: 259.31
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (2): TCMDC-124395 | TCMDC-124395
Synonyms from Alternative Forms(2):
Canonical SMILES: Cl.Nc1ccc(-c2nc3c(ccc4ccccc43)[nH]2)cc1
Standard InChI: InChI=1S/C17H13N3.ClH/c18-13-8-5-12(6-9-13)17-19-15-10-7-11-3-1-2-4-14(11)16(15)20-17;/h1-10H,18H2,(H,19,20);1H
Standard InChI Key: QVRRIAIRRRODLE-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 (196354 Activities)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)
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EYA2 Tbio Eyes absent homolog 2 (5884 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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GMNN Tbio Geminin (128009 Activities)
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RAD54L Tbio DNA repair and recombination protein RAD54-like (409 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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SLC2A1 Tchem Glucose transporter (14755 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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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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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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ht1 Hexose transporter 1 (14071 Activities)
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LmGT2 Glucose transporter (14035 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 |
|---|
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: 259.31 | Molecular Weight (Monoisotopic): 259.1109 | AlogP: 3.97 | #Rotatable Bonds: 1 |
| Polar Surface Area: 54.70 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.47 | CX Basic pKa: 4.96 | CX LogP: 3.44 | CX LogD: 3.44 |
| Aromatic Rings: 4 | Heavy Atoms: 20 | QED Weighted: 0.51 | Np Likeness Score: -0.56 |
References
| 1. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF.. (2010) Thousands of chemical starting points for antimalarial lead identification., 465 (7296): [PMID:20485427] [10.1038/nature09107] |
| 2. PubChem BioAssay data set, |
| 3. St. Jude Leishmania screening dataset., [10.6019/CHEMBL3433997] |
Source
Source(3):