| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1082815
Max Phase: Preclinical
Molecular Formula: C17H15N3O3S2
Molecular Weight: 373.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c2cc([S+](C)[O-])sc2c2cnn(Cc3cccc(O)c3)c(=O)c21
Standard InChI: InChI=1S/C17H15N3O3S2/c1-19-13-7-14(25(2)23)24-16(13)12-8-18-20(17(22)15(12)19)9-10-4-3-5-11(21)6-10/h3-8,21H,9H2,1-2H3
Standard InChI Key: PTQIMFRZBDFMMQ-UHFFFAOYSA-N
Associated Targets(Human)
PKM Tchem Pyruvate kinase isozymes M1/M2 (14841 Activities)
PKLR Tclin Pyruvate kinase isozymes R/L (2627 Activities)
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Associated Targets(non-human)
PYK Pyruvate kinase (6726 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 373.46 | Molecular Weight (Monoisotopic): 373.0555 | AlogP: 2.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.11 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.41 | CX Basic pKa: | CX LogP: 1.66 | CX LogD: 1.66 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: -1.05 |
References
| 1. Jiang JK, Boxer MB, Vander Heiden MG, Shen M, Skoumbourdis AP, Southall N, Veith H, Leister W, Austin CP, Park HW, Inglese J, Cantley LC, Auld DS, Thomas CJ.. (2010) Evaluation of thieno[3,2-b]pyrrole[3,2-d]pyridazinones as activators of the tumor cell specific M2 isoform of pyruvate kinase., 20 (11): [PMID:20451379] [10.1016/j.bmcl.2010.04.015] |
| 2. PubChem BioAssay data set, |
Source
Source(2):