ID: ALA4528035
Chembl Id: CHEMBL4528035
PubChem CID: 407151
Max Phase: Preclinical
Molecular Formula: C21H31N3O
Molecular Weight: 341.50
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(NCCCCCCC2CCCCN2)c2ncccc2c1
Standard InChI: InChI=1S/C21H31N3O/c1-25-19-15-17-9-8-14-24-21(17)20(16-19)23-13-6-3-2-4-10-18-11-5-7-12-22-18/h8-9,14-16,18,22-23H,2-7,10-13H2,1H3
Standard InChI Key: OSBGDIBTBPEXDD-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: 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: 341.50 | Molecular Weight (Monoisotopic): 341.2467 | AlogP: 4.75 | #Rotatable Bonds: 9 |
| Polar Surface Area: 46.18 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.58 | CX LogP: 3.90 | CX LogD: 0.99 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -0.25 |
| 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] |
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