ID: ALA384146
Chembl Id: CHEMBL384146
Cas Number: 1477-55-0
PubChem CID: 15133
Product Number: S42860
Max Phase: Preclinical
Molecular Formula: C8H12N2
Molecular Weight: 136.20
Molecule Type: Small molecule
Associated Items:
Synonyms: Show More⌵
Canonical SMILES: NCc1cccc(CN)c1
Standard InChI: InChI=1S/C8H12N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6,9-10H2
Standard InChI Key: FDLQZKYLHJJBHD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 136.20 | Molecular Weight (Monoisotopic): 136.1000 | AlogP: 0.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.04 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.57 | CX LogP: 0.22 | CX LogD: -3.42 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.63 | Np Likeness Score: -0.22 |
| 1. Yraola F, García-Vicente S, Fernandez-Recio J, Albericio F, Zorzano A, Marti L, Royo M.. (2006) New efficient substrates for semicarbazide-sensitive amine oxidase/VAP-1 enzyme: analysis by SARs and computational docking., 49 (21): [PMID:17034126] [10.1021/jm051076e] |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source(2):
