ID: ALA4444021
Chembl Id: CHEMBL4444021
PubChem CID: 407158
Max Phase: Preclinical
Molecular Formula: C22H33N3O
Molecular Weight: 355.53
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(NCCCCCCCC2CCCCN2)c2ncccc2c1
Standard InChI: InChI=1S/C22H33N3O/c1-26-20-16-18-10-9-15-25-22(18)21(17-20)24-14-7-4-2-3-5-11-19-12-6-8-13-23-19/h9-10,15-17,19,23-24H,2-8,11-14H2,1H3
Standard InChI Key: HFSDPLBOZQMDFJ-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 |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 355.53 | Molecular Weight (Monoisotopic): 355.2624 | AlogP: 5.14 | #Rotatable Bonds: 10 |
| Polar Surface Area: 46.18 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.58 | CX LogP: 4.35 | CX LogD: 1.44 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.58 | Np Likeness Score: -0.24 |
| 1. Rasaeifar B, Lupala CS, Gomez-Gutierrez P, Perez JJ.. (2019) Molecular features characterizing non-peptide selectivity to the human B1 and B2 bradykinin receptors., 29 (1): [PMID:30466897] [10.1016/j.bmcl.2018.11.026] |
Source(1):
