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ID: ALA1582448
Max Phase: Preclinical
Molecular Formula: C18H20N4S
Molecular Weight: 324.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C2=NN=C(NC3CC3)SC2)c(C)n1-c1ccccc1
Standard InChI: InChI=1S/C18H20N4S/c1-12-10-16(13(2)22(12)15-6-4-3-5-7-15)17-11-23-18(21-20-17)19-14-8-9-14/h3-7,10,14H,8-9,11H2,1-2H3,(H,19,21)
Standard InChI Key: SGUDOLPTULDWPK-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
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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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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XBP1 Tchem X-box-binding protein 1 (1001 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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VDR Tclin Vitamin D receptor (26531 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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GMNN Tbio Geminin (128009 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
PYK Pyruvate kinase (6726 Activities)
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luc Luciferase (1637 Activities)
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Cruzipain (33337 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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Ddit3 DNA damage-inducible transcript 3 protein (953 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: 324.45 | Molecular Weight (Monoisotopic): 324.1409 | AlogP: 3.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.15 | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.94 | Np Likeness Score: -1.80 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):