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ID: ALA1345960
Max Phase: Preclinical
Molecular Formula: C21H21N5O5S2
Molecular Weight: 487.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)NCc4ccco4)s3)CC2=O)cc1
Standard InChI: InChI=1S/C21H21N5O5S2/c1-30-15-6-4-14(5-7-15)26-11-13(9-18(26)28)19(29)23-20-24-25-21(33-20)32-12-17(27)22-10-16-3-2-8-31-16/h2-8,13H,9-12H2,1H3,(H,22,27)(H,23,24,29)
Standard InChI Key: KJFNMJYVEJUNRI-UHFFFAOYSA-N
Associated Targets(Human)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 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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POLK Tbio DNA polymerase kappa (8653 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 487.56 | Molecular Weight (Monoisotopic): 487.0984 | AlogP: 2.54 | #Rotatable Bonds: 9 |
| Polar Surface Area: 126.66 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.89 | CX Basic pKa: | CX LogP: 1.10 | CX LogD: 0.54 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.35 | Np Likeness Score: -2.71 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):