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ID: ALA3190986
Max Phase: Preclinical
Molecular Formula: C21H17N3O2S2
Molecular Weight: 407.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCSc1nc2ccccc2s1)N/N=C/c1c(O)ccc2ccccc12
Standard InChI: InChI=1S/C21H17N3O2S2/c25-18-10-9-14-5-1-2-6-15(14)16(18)13-22-24-20(26)11-12-27-21-23-17-7-3-4-8-19(17)28-21/h1-10,13,25H,11-12H2,(H,24,26)/b22-13+
Standard InChI Key: HIXCTQPWGOTOQQ-LPYMAVHISA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
HTT Tchem Huntingtin (19182 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)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HepG2 (196354 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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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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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)
Cruzipain (33337 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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mex-5 Zinc finger protein mex-5 (1676 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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ampC Beta-lactamase AmpC (62480 Activities)
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pos-1 Cytoplasmic zinc-finger protein (1690 Activities)
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Plasmodium falciparum (966862 Activities)
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INS1 (2867 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: 407.52 | Molecular Weight (Monoisotopic): 407.0762 | AlogP: 4.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.57 | CX Basic pKa: 1.39 | CX LogP: 5.06 | CX LogD: 5.03 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.27 | Np Likeness Score: -1.89 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):