ID: ALA73462
Max Phase: Preclinical
Molecular Formula: C23H14Cl2N2O4
Molecular Weight: 453.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cccc(-n2nc(C(=O)O)cc2-c2ccc(-c3ccc(Cl)cc3Cl)cc2)c1
Standard InChI: InChI=1S/C23H14Cl2N2O4/c24-16-8-9-18(19(25)11-16)13-4-6-14(7-5-13)21-12-20(23(30)31)26-27(21)17-3-1-2-15(10-17)22(28)29/h1-12H,(H,28,29)(H,30,31)
Standard InChI Key: GWPFSCZOMVLNRB-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 453.28 | Molecular Weight (Monoisotopic): 452.0331 | AlogP: 5.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.42 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.09 | CX Basic pKa: | CX LogP: 6.18 | CX LogD: -0.47 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: -1.15 |
| 1. Finn J, Mattia K, Morytko M, Ram S, Yang Y, Wu X, Mak E, Gallant P, Keith D.. (2003) Discovery of a potent and selective series of pyrazole bacterial methionyl-tRNA synthetase inhibitors., 13 (13): [PMID:12798340] [10.1016/s0960-894x(03)00298-1] |
Source(1):
