| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA489191
Max Phase: Preclinical
Molecular Formula: C29H30N6O2
Molecular Weight: 494.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccc(C2=NCCN2C)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1
Standard InChI: InChI=1S/C29H30N6O2/c1-33-17-16-30-27(33)23-14-12-22(13-15-23)19-34(2)26(36)18-31-29(37)28-32-24-10-6-7-11-25(24)35(28)20-21-8-4-3-5-9-21/h3-15H,16-20H2,1-2H3,(H,31,37)
Standard InChI Key: YZSMKDMHMIIGAT-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: 494.60 | Molecular Weight (Monoisotopic): 494.2430 | AlogP: 3.17 | #Rotatable Bonds: 8 |
| Polar Surface Area: 82.83 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.69 | CX Basic pKa: 9.60 | CX LogP: 3.01 | CX LogD: 1.02 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.41 | Np Likeness Score: -1.39 |
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):