| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA491041
Max Phase: Preclinical
Molecular Formula: C28H25N5O2S
Molecular Weight: 495.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccc(-c2nccs2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1
Standard InChI: InChI=1S/C28H25N5O2S/c1-32(18-21-11-13-22(14-12-21)28-29-15-16-36-28)25(34)17-30-27(35)26-31-23-9-5-6-10-24(23)33(26)19-20-7-3-2-4-8-20/h2-16H,17-19H2,1H3,(H,30,35)
Standard InChI Key: KMYYXNZFDDEWMA-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: 495.61 | Molecular Weight (Monoisotopic): 495.1729 | AlogP: 4.60 | #Rotatable Bonds: 8 |
| Polar Surface Area: 80.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.69 | CX Basic pKa: 2.67 | CX LogP: 4.19 | CX LogD: 4.19 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.34 | Np Likeness Score: -1.84 |
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):