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ID: ALA1967185
Max Phase: Preclinical
Molecular Formula: C25H15ClN2O5
Molecular Weight: 458.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1cc2c(ccc3ccccc32)o1
Standard InChI: InChI=1S/C25H15ClN2O5/c26-20-8-5-15(11-19(20)25(30)31)21-10-7-16(32-21)13-27-28-24(29)23-12-18-17-4-2-1-3-14(17)6-9-22(18)33-23/h1-13H,(H,28,29)(H,30,31)/b27-13+
Standard InChI Key: FLKOSYUFXVTPTM-UVHMKAGCSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Microtubule-associated protein tau 95507 Activities
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Pyruvate kinase isozymes M1/M2 14841 Activities
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Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
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Enteropeptidase 772 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Chromobox protein homolog 1 92434 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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Geminin 128009 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Bifunctional protein glmU 125 Activities
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Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Ferritin light chain 43324 Activities
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Streptokinase A 5805 Activities
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Zinc aminopeptidase 902 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Phosphoglycerate kinase, glycosomal 2184 Activities
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Probable nicotinate-nucleotide adenylyltransferase 504 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: 458.86 | Molecular Weight (Monoisotopic): 458.0669 | AlogP: 5.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.04 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.94 | CX Basic pKa: | CX LogP: 4.92 | CX LogD: 1.44 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.25 | Np Likeness Score: -1.26 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):