| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA521142
Max Phase: Preclinical
Molecular Formula: C28H29N5O3
Molecular Weight: 483.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)c1ccc(CN(C)C(=O)CNC(=O)c2nc3ccccc3n2Cc2ccccc2)cc1
Standard InChI: InChI=1S/C28H29N5O3/c1-31(2)28(36)22-15-13-21(14-16-22)18-32(3)25(34)17-29-27(35)26-30-23-11-7-8-12-24(23)33(26)19-20-9-5-4-6-10-20/h4-16H,17-19H2,1-3H3,(H,29,35)
Standard InChI Key: BQMBYOCXBIERMT-UHFFFAOYSA-N
Associated Targets(non-human)
BDKRB1 B1 bradykinin receptor (48 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 483.57 | Molecular Weight (Monoisotopic): 483.2270 | AlogP: 3.17 | #Rotatable Bonds: 8 |
| Polar Surface Area: 87.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.69 | CX Basic pKa: 1.68 | CX LogP: 2.80 | CX LogD: 2.80 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.42 | Np Likeness Score: -1.67 |
References
| 1. Guo Q, Chandrasekhar J, Ihle D, Wustrow DJ, Chenard BL, Krause JE, Hutchison A, Alderman D, Cheng C, Cortright D, Broom D, Kershaw MT, Simmermacher-Mayer J, Peng Y, Hodgetts KJ.. (2008) 1-Benzylbenzimidazoles: the discovery of a novel series of bradykinin B(1) receptor antagonists., 18 (18): [PMID:18752949] [10.1016/j.bmcl.2008.08.014] |
Source
Source(1):