| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4209344
Max Phase: Preclinical
Molecular Formula: C23H18Cl2N2O3S
Molecular Weight: 473.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc3cc(NC(=S)[C@H](C)Oc4cccc(Cl)c4Cl)ccc3o2)cc1
Standard InChI: InChI=1S/C23H18Cl2N2O3S/c1-13(29-20-5-3-4-17(24)21(20)25)23(31)26-15-8-11-19-18(12-15)27-22(30-19)14-6-9-16(28-2)10-7-14/h3-13H,1-2H3,(H,26,31)/t13-/m0/s1
Standard InChI Key: KWVHWILLIXCGQS-ZDUSSCGKSA-N
Associated Targets(Human)
IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 Activities)
GMPR2 Tbio GMP reductase 2 (49 Activities)
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Associated Targets(non-human)
Mycobacterium tuberculosis (203094 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: 473.38 | Molecular Weight (Monoisotopic): 472.0415 | AlogP: 7.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 56.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.42 | CX Basic pKa: 0.31 | CX LogP: 6.61 | CX LogD: 6.61 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.30 | Np Likeness Score: -1.50 |
References
| 1. Chacko S, Boshoff HIM, Singh V, Ferraris DM, Gollapalli DR, Zhang M, Lawson AP, Pepi MJ, Joachimiak A, Rizzi M, Mizrahi V, Cuny GD, Hedstrom L.. (2018) Expanding Benzoxazole-Based Inosine 5'-Monophosphate Dehydrogenase (IMPDH) Inhibitor Structure-Activity As Potential Antituberculosis Agents., 61 (11): [PMID:29746130] [10.1021/acs.jmedchem.7b01839] |
Source
Source(1):