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ID: ALA1313846
Max Phase: Preclinical
Molecular Formula: C17H15ClN4OS
Molecular Weight: 358.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1nc(N(C)NC(=O)c2ccc(Cl)cc2)c2ccccc2n1
Standard InChI: InChI=1S/C17H15ClN4OS/c1-22(21-16(23)11-7-9-12(18)10-8-11)15-13-5-3-4-6-14(13)19-17(20-15)24-2/h3-10H,1-2H3,(H,21,23)
Standard InChI Key: BPXYMJLKACNGEX-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 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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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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GMNN Tbio Geminin (128009 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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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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T47D (39041 Activities)
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Associated Targets(non-human)
ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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Plasmodium falciparum (966862 Activities)
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clpP ATP-dependent Clp protease proteolytic subunit (20705 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: 358.85 | Molecular Weight (Monoisotopic): 358.0655 | AlogP: 3.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.03 | CX Basic pKa: 4.53 | CX LogP: 4.93 | CX LogD: 4.93 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: -1.49 |
References
| 1. PubChem BioAssay data set, |
| 2. (2005) Compounds and therapeutical use thereof, |
Source
Source(2):