| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4474137
Max Phase: Preclinical
Molecular Formula: C21H23ClN4O4S
Molecular Weight: 462.96
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1CCC(N2NC(=O)/C(=C\c3cccn3-c3ccc(S(N)(=O)=O)cc3)C2=O)CC1Cl
Standard InChI: InChI=1S/C21H23ClN4O4S/c1-13-4-5-16(12-19(13)22)26-21(28)18(20(27)24-26)11-15-3-2-10-25(15)14-6-8-17(9-7-14)31(23,29)30/h2-3,6-11,13,16,19H,4-5,12H2,1H3,(H,24,27)(H2,23,29,30)/b18-11+
Standard InChI Key: KMOHTDMBEFDDSB-WOJGMQOQSA-N
Associated Targets(Human)
BDKRB1 Tchem Bradykinin B1 receptor (1859 Activities)
BDKRB2 Tclin Bradykinin B2 receptor (3970 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 462.96 | Molecular Weight (Monoisotopic): 462.1129 | AlogP: 2.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 114.50 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.28 | CX Basic pKa: | CX LogP: 2.32 | CX LogD: 2.27 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -1.07 |
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):