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ID: ALA1580375
Max Phase: Preclinical
Molecular Formula: C23H27N3O3S
Molecular Weight: 425.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2ccccc2n1CCNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
Standard InChI: InChI=1S/C23H27N3O3S/c1-18-17-20-7-3-4-8-22(20)26(18)16-13-24-23(27)19-9-11-21(12-10-19)30(28,29)25-14-5-2-6-15-25/h3-4,7-12,17H,2,5-6,13-16H2,1H3,(H,24,27)
Standard InChI Key: LESNIINNAAZFGP-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)
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PPARG Tclin Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 (749 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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PPARG Tclin Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 (749 Activities)
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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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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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PPARG Tclin Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 (749 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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ERG Tbio Transcriptional regulator ERG (5589 Activities)
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S100A4 Tchem Protein S100-A4 (87 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
Cruzipain (33337 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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Plasmodium falciparum (966862 Activities)
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CCT2 T-complex protein 1 subunit beta (5007 Activities)
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botA Botulinum neurotoxin type A (238 Activities)
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lef Anthrax lethal factor (7585 Activities)
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botF Botulinum neurotoxin type F (132 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: 425.55 | Molecular Weight (Monoisotopic): 425.1773 | AlogP: 3.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.41 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.97 | CX Basic pKa: | CX LogP: 3.28 | CX LogD: 3.28 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -1.98 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):