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ID: ALA1957232
Max Phase: Preclinical
Molecular Formula: C19H16N4O2S
Molecular Weight: 364.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)cc1
Standard InChI: InChI=1S/C19H16N4O2S/c1-25-14-8-6-13(7-9-14)21-18(24)10-23-17-5-3-2-4-15(17)22-19(23)16-11-26-12-20-16/h2-9,11-12H,10H2,1H3,(H,21,24)
Standard InChI Key: MBQCZEPAGIDJLM-UHFFFAOYSA-N
Associated Targets(Human)
IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 Activities)
IMPDH1 Tclin Inosine-5'-monophosphate dehydrogenase 1 (221 Activities)
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Associated Targets(non-human)
Inosine-5'-monophosphate dehydrogenase, probable (496 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: 364.43 | Molecular Weight (Monoisotopic): 364.0994 | AlogP: 3.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.81 | CX Basic pKa: 3.86 | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.58 | Np Likeness Score: -2.03 |
References
| 1. Kirubakaran S, Gorla SK, Sharling L, Zhang M, Liu X, Ray SS, Macpherson IS, Striepen B, Hedstrom L, Cuny GD.. (2012) Structure-activity relationship study of selective benzimidazole-based inhibitors of Cryptosporidium parvum IMPDH., 22 (5): [PMID:22310229] [10.1016/j.bmcl.2012.01.029] |
| 2. Juvale K, Shaik A, Kirubakaran S.. (2019) Inhibitors of inosine 5'-monophosphate dehydrogenase as emerging new generation antimicrobial agents., 10 (8): [PMID:31534651] [10.1039/C9MD00179D] |
Source
Source(1):