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ID: ALA3329564
Max Phase: Preclinical
Molecular Formula: C21H15ClN4O5
Molecular Weight: 438.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(Oc1cccc([N+](=O)[O-])c1Cl)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
Standard InChI: InChI=1S/C21H15ClN4O5/c1-12(30-18-4-2-3-16(19(18)22)26(28)29)20(27)24-14-5-6-17-15(11-14)25-21(31-17)13-7-9-23-10-8-13/h2-12H,1H3,(H,24,27)
Standard InChI Key: PWBTYBHLXLDUDX-UHFFFAOYSA-N
Associated Targets(non-human)
guaB Inosine-5'-monophosphate dehydrogenase (29 Activities)
Inosine-5'-monophosphate dehydrogenase, probable (496 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: 438.83 | Molecular Weight (Monoisotopic): 438.0731 | AlogP: 4.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 120.39 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.38 | CX Basic pKa: 2.83 | CX LogP: 3.99 | CX LogD: 3.99 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.34 | Np Likeness Score: -1.88 |
References
| 1. 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):