ID: ALA307342
Max Phase: Preclinical
Molecular Formula: C23H16Cl2N8O
Molecular Weight: 491.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCc1nn[nH]n1)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(-c2cccnc2)n1
Standard InChI: InChI=1S/C23H16Cl2N8O/c24-16-7-8-18(19(25)10-16)14-3-5-15(6-4-14)21-11-20(23(34)27-13-22-28-31-32-29-22)30-33(21)17-2-1-9-26-12-17/h1-12H,13H2,(H,27,34)(H,28,29,31,32)
Standard InChI Key: JPMLNAZNRRYWQE-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: 491.34 | Molecular Weight (Monoisotopic): 490.0824 | AlogP: 4.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 114.27 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.81 | CX Basic pKa: 4.76 | CX LogP: 3.78 | CX LogD: 2.75 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: -1.83 |
| 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):
