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ID: ALA4211167
Max Phase: Preclinical
Molecular Formula: C24H19NO4
Molecular Weight: 385.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C(=O)Nc1ccc2c(c1)COC2=O)c1ccc(C(=O)c2ccccc2)cc1
Standard InChI: InChI=1S/C24H19NO4/c1-15(23(27)25-20-11-12-21-19(13-20)14-29-24(21)28)16-7-9-18(10-8-16)22(26)17-5-3-2-4-6-17/h2-13,15H,14H2,1H3,(H,25,27)
Standard InChI Key: DLYYFLSJYVOBAM-UHFFFAOYSA-N
Associated Targets(Human)
IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 Activities)
Associated Targets(non-human)
Mycobacterium tuberculosis (203094 Activities)
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Staphylococcus aureus (210822 Activities)
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Escherichia coli (133304 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Acinetobacter baumannii (41033 Activities)
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Candida albicans (78123 Activities)
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Cryptococcus neoformans (21258 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: 385.42 | Molecular Weight (Monoisotopic): 385.1314 | AlogP: 4.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.95 | CX Basic pKa: | CX LogP: 4.60 | CX LogD: 4.60 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -0.56 |
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. 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):