| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4442234
Max Phase: Preclinical
Molecular Formula: C24H21N5O4S
Molecular Weight: 475.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=C(C#N)C(=O)N(CCc2c[nH]c3ccccc23)C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
Standard InChI: InChI=1S/C24H21N5O4S/c1-15-20(12-25)23(30)29(11-10-16-13-28-22-5-3-2-4-19(16)22)24(31)21(15)14-27-17-6-8-18(9-7-17)34(26,32)33/h2-9,13-14,27-28H,10-11H2,1H3,(H2,26,32,33)/b21-14-
Standard InChI Key: KBYNFFPNANAEMI-STZFKDTASA-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: 475.53 | Molecular Weight (Monoisotopic): 475.1314 | AlogP: 2.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 149.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.82 | CX Basic pKa: | CX LogP: 1.74 | CX LogD: 1.74 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: -1.43 |
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):