ID: ALA4083586
Chembl Id: CHEMBL4083586
PubChem CID: 137647000
Max Phase: Preclinical
Molecular Formula: C12H13ClN2O2
Molecular Weight: 216.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.N#Cc1cccc([C@H]2CCN[C@@H]2C(=O)O)c1
Standard InChI: InChI=1S/C12H12N2O2.ClH/c13-7-8-2-1-3-9(6-8)10-4-5-14-11(10)12(15)16;/h1-3,6,10-11,14H,4-5H2,(H,15,16);1H/t10-,11+;/m1./s1
Standard InChI Key: KMXIWVMFKCKWJA-DHXVBOOMSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 216.24 | Molecular Weight (Monoisotopic): 216.0899 | AlogP: 1.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.12 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 0.30 | CX Basic pKa: 11.26 | CX LogP: -1.21 | CX LogD: -1.21 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.78 | Np Likeness Score: -0.16 |
| 1. Gynther M, Proietti Silvestri I, Hansen JC, Hansen KB, Malm T, Ishchenko Y, Larsen Y, Han L, Kayser S, Auriola S, Petsalo A, Nielsen B, Pickering DS, Bunch L.. (2017) Augmentation of Anticancer Drug Efficacy in Murine Hepatocellular Carcinoma Cells by a Peripherally Acting Competitive N-Methyl-d-aspartate (NMDA) Receptor Antagonist., 60 (23): [PMID:29205034] [10.1021/acs.jmedchem.7b01624] |
Source(1):
