| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4460189
Max Phase: Preclinical
Molecular Formula: C22H32FN3O2
Molecular Weight: 389.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(C)CCCN)c2nc(C)ccc2c1OC1CCC(F)CC1
Standard InChI: InChI=1S/C22H32FN3O2/c1-14(5-4-12-24)25-19-13-20(27-3)22(18-11-6-15(2)26-21(18)19)28-17-9-7-16(23)8-10-17/h6,11,13-14,16-17,25H,4-5,7-10,12,24H2,1-3H3
Standard InChI Key: HNKIZYDONZIZSH-UHFFFAOYSA-N
Associated Targets(Human)
Bradykinin B2 receptor 3970 Activities
Bradykinin B1 receptor 1859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
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: 389.52 | Molecular Weight (Monoisotopic): 389.2479 | AlogP: 4.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 69.40 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.20 | CX LogP: 2.92 | CX LogD: 0.31 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: 0.04 |
References
| 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
Source(1):