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ID: ALA1608489
Max Phase: Preclinical
Molecular Formula: C24H27N3O5S
Molecular Weight: 469.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N(C)Cc2ccccc2)CC1
Standard InChI: InChI=1S/C24H27N3O5S/c1-18-23(22(32-25-18)11-10-21-9-6-16-31-21)33(29,30)27-14-12-20(13-15-27)24(28)26(2)17-19-7-4-3-5-8-19/h3-11,16,20H,12-15,17H2,1-2H3/b11-10+
Standard InChI Key: QDFIYGXGGRPMNS-ZHACJKMWSA-N
Associated Targets(Human)
USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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PKM Tchem Pyruvate kinase isozymes M1/M2 (14841 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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TMPRSS15 Tchem Enteropeptidase (772 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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GMNN Tbio Geminin (128009 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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Associated Targets(non-human)
stx1 Shiga toxin (517 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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FTL Ferritin light chain (43324 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Plasmodium falciparum (966862 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: 469.56 | Molecular Weight (Monoisotopic): 469.1671 | AlogP: 3.81 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.52 | Np Likeness Score: -1.94 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):