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ID: ALA1347600
Max Phase: Preclinical
Molecular Formula: C24H30N4S2
Molecular Weight: 438.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2nc(-c3ccc(NC(S)=NC4CC(C)(C)NC(C)(C)C4)cc3)sc2c1
Standard InChI: InChI=1S/C24H30N4S2/c1-15-6-11-19-20(12-15)30-21(27-19)16-7-9-17(10-8-16)25-22(29)26-18-13-23(2,3)28-24(4,5)14-18/h6-12,18,28H,13-14H2,1-5H3,(H2,25,26,29)
Standard InChI Key: ZMECXCUFCNSLRG-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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microRNA 21 (64692 Activities)
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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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UBE2N Tchem Ubiquitin-conjugating enzyme E2 N (1570 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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APAF1 Tchem Apoptotic protease-activating factor 1 (1188 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
POLI Tchem DNA polymerase iota (116820 Activities)
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G6PD Tchem Glucose-6-phosphate 1-dehydrogenase (778 Activities)
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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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RAD52 Tchem DNA repair protein RAD52 homolog (856 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Bcl2a1 Bcl-2-related protein A1 (724 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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G6PD-6PGL Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (1761 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ATP-dependent molecular chaperone HSP82 (2186 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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hsp-16.2 Heat shock protein Hsp-16.2 (213 Activities)
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skn-1 Protein skinhead-1 (1832 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 438.67 | Molecular Weight (Monoisotopic): 438.1912 | AlogP: 6.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.31 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.08 | CX Basic pKa: 10.48 | CX LogP: 5.95 | CX LogD: 5.79 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.26 | Np Likeness Score: -1.45 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source
Source(1):