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ID: ALA1957258
Max Phase: Preclinical
Molecular Formula: C24H18N4O
Molecular Weight: 378.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc2ccccc2c1
Standard InChI: InChI=1S/C24H18N4O/c29-23(26-19-13-12-17-7-1-2-8-18(17)15-19)16-28-22-11-4-3-9-20(22)27-24(28)21-10-5-6-14-25-21/h1-15H,16H2,(H,26,29)
Standard InChI Key: XYCMWFINXXFAFG-UHFFFAOYSA-N
Associated Targets(Human)
IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 Activities)
Associated Targets(non-human)
Inosine-5'-monophosphate dehydrogenase, probable (496 Activities)
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Toxoplasma gondii (4585 Activities)
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Cryptosporidium parvum (1150 Activities)
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guaB Inosine-5'-monophosphate dehydrogenase (29 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: 378.44 | Molecular Weight (Monoisotopic): 378.1481 | AlogP: 4.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.20 | CX Basic pKa: 2.05 | CX LogP: 4.58 | CX LogD: 4.58 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: -1.71 |
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. Mandapati K, Gorla SK, House AL, McKenney ES, Zhang M, Rao SN, Gollapalli DR, Mann BJ, Goldberg JB, Cuny GD, Glomski IJ, Hedstrom L.. (2014) Repurposing cryptosporidium inosine 5'-monophosphate dehydrogenase inhibitors as potential antibacterial agents., 5 (8): [PMID:25147601] [10.1021/ml500203p] |
Source
Source(1):