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ID: ALA3191954
Max Phase: Preclinical
Molecular Formula: C23H17N3O3S
Molecular Weight: 415.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(C)n1-c1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C23H17N3O3S/c1-13-11-16(14(2)25(13)17-9-7-15(8-10-17)22(28)29)12-20-21(27)26-19-6-4-3-5-18(19)24-23(26)30-20/h3-12H,1-2H3,(H,28,29)/b20-12-
Standard InChI Key: WBRNYUCRCLWKMP-NDENLUEZSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Histone-lysine N-methyltransferase MLL 17327 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Niemann-Pick C1 protein 18985 Activities
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DNA polymerase beta 23632 Activities
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Eyes absent homolog 2 5884 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Heat shock protein HSP 90-alpha 4115 Activities
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Geminin 128009 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Ataxin-2 54410 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Parathyroid hormone receptor 47172 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Bifunctional protein glmU 125 Activities
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Zinc finger protein mex-5 1676 Activities
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Cytoplasmic zinc-finger protein 1690 Activities
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Envelope glycoprotein gp160 755 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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: 415.47 | Molecular Weight (Monoisotopic): 415.0991 | AlogP: 3.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.60 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.65 | CX Basic pKa: | CX LogP: 4.70 | CX LogD: 2.02 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -1.89 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):