ID: ALA2145397
Chembl Id: CHEMBL2145397
PubChem CID: 264325
Max Phase: Preclinical
Molecular Formula: C14H16N4
Molecular Weight: 240.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#CCCN1CCN(CCC#N)c2ccccc21
Standard InChI: InChI=1S/C14H16N4/c15-7-3-9-17-11-12-18(10-4-8-16)14-6-2-1-5-13(14)17/h1-2,5-6H,3-4,9-12H2
Standard InChI Key: WYMJLMZYLJBEJG-UHFFFAOYSA-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: 240.31 | Molecular Weight (Monoisotopic): 240.1375 | AlogP: 2.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.51 | CX LogP: 1.56 | CX LogD: 1.56 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.81 | Np Likeness Score: -0.93 |
| 1. PubChem BioAssay data set, |
Source(1):
