| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA489192
Max Phase: Preclinical
Molecular Formula: C28H26N6O3
Molecular Weight: 494.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(-c2ccc(CN(C)C(=O)CNC(=O)c3nc4ccccc4n3Cc3ccccc3)cc2)no1
Standard InChI: InChI=1S/C28H26N6O3/c1-19-30-26(32-37-19)22-14-12-21(13-15-22)17-33(2)25(35)16-29-28(36)27-31-23-10-6-7-11-24(23)34(27)18-20-8-4-3-5-9-20/h3-15H,16-18H2,1-2H3,(H,29,36)
Standard InChI Key: MWFBVPVYCXRSPB-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: 494.56 | Molecular Weight (Monoisotopic): 494.2066 | AlogP: 3.83 | #Rotatable Bonds: 8 |
| Polar Surface Area: 106.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.69 | CX Basic pKa: 1.68 | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.35 | Np Likeness Score: -1.89 |
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):