| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2143436
Max Phase: Preclinical
Molecular Formula: C20H19Cl2N3O4
Molecular Weight: 436.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1cc(Cl)cc(Cl)c1)c1ccc2[nH]c([C@H]3C[C@H](O)[C@@H](CO)O3)nc2c1
Standard InChI: InChI=1S/C20H19Cl2N3O4/c21-12-3-10(4-13(22)6-12)8-23-20(28)11-1-2-14-15(5-11)25-19(24-14)17-7-16(27)18(9-26)29-17/h1-6,16-18,26-27H,7-9H2,(H,23,28)(H,24,25)/t16-,17+,18+/m0/s1
Standard InChI Key: KOURYHNVDXNUJE-RCCFBDPRSA-N
Associated Targets(non-human)
Methionyl-tRNA synthetase, putative 498 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: 436.30 | Molecular Weight (Monoisotopic): 435.0753 | AlogP: 2.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.61 | CX Basic pKa: 3.88 | CX LogP: 2.06 | CX LogD: 2.05 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -0.69 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):