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ID: ALA1965654
Max Phase: Preclinical
Molecular Formula: C17H20Cl2N4O2
Molecular Weight: 383.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(C(C)(C)C)c(C)c1/C=N/OC(=O)Nc1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C17H20Cl2N4O2/c1-10-13(11(2)23(22-10)17(3,4)5)9-20-25-16(24)21-12-6-7-14(18)15(19)8-12/h6-9H,1-5H3,(H,21,24)/b20-9+
Standard InChI Key: FUPRLICYSOIIGG-AWQFTUOYSA-N
Associated Targets(Human)
Ras-related protein Rab-9A 22488 Activities
Microtubule-associated protein tau 95507 Activities
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MAP kinase ERK2 25055 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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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Nuclear receptor coactivator 3 240 Activities
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Nuclear receptor coactivator 1 241 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Heat shock factor protein 1 5445 Activities
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6-phospho-1-fructokinase 7870 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Alpha trans-inducing protein (VP16) 945 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: 383.28 | Molecular Weight (Monoisotopic): 382.0963 | AlogP: 5.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.28 | CX Basic pKa: 2.98 | CX LogP: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.45 | Np Likeness Score: -1.87 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):