| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4453476
Max Phase: Preclinical
Molecular Formula: C14H12ClN3O3
Molecular Weight: 305.72
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc([N+](=O)[O-])cc1NC(=O)Nc1cccc(Cl)c1
Standard InChI: InChI=1S/C14H12ClN3O3/c1-9-5-6-12(18(20)21)8-13(9)17-14(19)16-11-4-2-3-10(15)7-11/h2-8H,1H3,(H2,16,17,19)
Standard InChI Key: JXQOKTVTHUBHIU-UHFFFAOYSA-N
Associated Targets(non-human)
guaB Inosine-5'-monophosphate dehydrogenase (11 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 305.72 | Molecular Weight (Monoisotopic): 305.0567 | AlogP: 4.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.11 | CX Basic pKa: | CX LogP: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.66 | Np Likeness Score: -2.47 |
References
| 1. 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):