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ID: ALA3195899
Max Phase: Preclinical
Molecular Formula: C16H11ClN4O
Molecular Weight: 310.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C/C(=C(\O)Nc1cccc(Cl)c1)c1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C16H11ClN4O/c17-10-4-3-5-11(8-10)19-16(22)12(9-18)15-20-13-6-1-2-7-14(13)21-15/h1-8,19,22H,(H,20,21)/b16-12+
Standard InChI Key: JZHIXRVDMIFDOU-FOWTUZBSSA-N
Associated Targets(Human)
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Histone-lysine N-methyltransferase MLL 17327 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase eta 21678 Activities
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Geminin 128009 Activities
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Small ubiquitin-related modifier 1 633 Activities
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Small ubiquitin-related modifier 2 88 Activities
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Ataxin-2 54410 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Cruzipain 33337 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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6-phospho-1-fructokinase 7870 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: 310.74 | Molecular Weight (Monoisotopic): 310.0621 | AlogP: 4.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.73 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.14 | CX Basic pKa: 3.24 | CX LogP: 3.82 | CX LogD: 2.53 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.50 | Np Likeness Score: -1.56 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):