| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2346959
Max Phase: Preclinical
Molecular Formula: C10H13ClN4O2
Molecular Weight: 220.23
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Amino(2-(4-(Methoxycarbonyl)Benzylidene)Hydrazinyl)Methaniminium Chloride
Synonyms from Alternative Forms(1):
Canonical SMILES: COC(=O)c1ccc(/C=N/NC(=N)N)cc1.Cl
Standard InChI: InChI=1S/C10H12N4O2.ClH/c1-16-9(15)8-4-2-7(3-5-8)6-13-14-10(11)12;/h2-6H,1H3,(H4,11,12,14);1H/b13-6+;
Standard InChI Key: CDKSKFFIGWWKCN-AWFSDRIXSA-N
Associated Targets(Human)
Glutamate [NMDA] receptor 933 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: 220.23 | Molecular Weight (Monoisotopic): 220.0960 | AlogP: 0.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 100.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.15 | CX LogP: 0.97 | CX LogD: 0.16 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.29 | Np Likeness Score: -1.07 |
References
| 1. Ring JR, Zheng F, Haubner AJ, Littleton JM, Crooks PA.. (2013) Improving the inhibitory activity of arylidenaminoguanidine compounds at the N-methyl-D-aspartate receptor complex from a recursive computational-experimental structure-activity relationship study., 21 (7): [PMID:23465801] [10.1016/j.bmc.2013.01.051] |
Source
Source(1):