| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4214923
Max Phase: Preclinical
Molecular Formula: C23H17NO5S
Molecular Weight: 419.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccc(C(=O)/C=C/c2cccs2)cc1)Nc1ccc2c(c1)COC2=O
Standard InChI: InChI=1S/C23H17NO5S/c25-21(10-8-19-2-1-11-30-19)15-3-6-18(7-4-15)28-14-22(26)24-17-5-9-20-16(12-17)13-29-23(20)27/h1-12H,13-14H2,(H,24,26)/b10-8+
Standard InChI Key: PXWVJSPAMFHIST-CSKARUKUSA-N
Associated Targets(Human)
IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 Activities)
ABCG2 Tchem ATP-binding cassette sub-family G member 2 (4927 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: 419.46 | Molecular Weight (Monoisotopic): 419.0827 | AlogP: 4.33 | #Rotatable Bonds: 7 |
| Polar Surface Area: 81.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.17 | CX Basic pKa: | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.35 | Np Likeness Score: -1.34 |
References
| 1. Sahu NU, Singh V, Ferraris DM, Rizzi M, Kharkar PS.. (2018) Hit discovery of Mycobacterium tuberculosis inosine 5'-monophosphate dehydrogenase, GuaB2, inhibitors., 28 (10): [PMID:29699922] [10.1016/j.bmcl.2018.04.045] |
| 2. Shah CP, Kharkar PS.. (2018) Discovery of novel human inosine 5'-monophosphate dehydrogenase 2 (hIMPDH2) inhibitors as potential anticancer agents., 158 [PMID:30223117] [10.1016/j.ejmech.2018.09.016] |
| 3. Silbermann K, Shah CP, Sahu NU, Juvale K, Stefan SM, Kharkar PS, Wiese M.. (2019) Novel chalcone and flavone derivatives as selective and dual inhibitors of the transport proteins ABCB1 and ABCG2., 164 [PMID:30594677] [10.1016/j.ejmech.2018.12.019] |
Source
Source(1):