| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1835595
Max Phase: Preclinical
Molecular Formula: C15H10ClNO3
Molecular Weight: 287.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2)o1
Standard InChI: InChI=1S/C15H10ClNO3/c1-9-13(15(18)20-17-9)8-12-6-7-14(19-12)10-2-4-11(16)5-3-10/h2-8H,1H3/b13-8-
Standard InChI Key: OZCTZEQRPXUHPT-JYRVWZFOSA-N
Associated Targets(non-human)
ispE 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase (6 Activities)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 287.70 | Molecular Weight (Monoisotopic): 287.0349 | AlogP: 3.92 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: -1.05 |
References
| 1. Tang M, Odejinmi SI, Allette YM, Vankayalapati H, Lai K.. (2011) Identification of novel small molecule inhibitors of 4-diphosphocytidyl-2-C-methyl-D-erythritol (CDP-ME) kinase of Gram-negative bacteria., 19 (19): [PMID:21903402] [10.1016/j.bmc.2011.08.012] |
Source
Source(1):