| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA483653
Max Phase: Preclinical
Molecular Formula: C25H22N6O2
Molecular Weight: 438.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCNC(=O)c1nc2ccccc2n1Cc1ccccc1)Nc1ccc2nc[nH]c2c1
Standard InChI: InChI=1S/C25H22N6O2/c32-23(29-18-10-11-19-21(14-18)28-16-27-19)12-13-26-25(33)24-30-20-8-4-5-9-22(20)31(24)15-17-6-2-1-3-7-17/h1-11,14,16H,12-13,15H2,(H,26,33)(H,27,28)(H,29,32)
Standard InChI Key: BTVKICRGQNLDIK-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: 438.49 | Molecular Weight (Monoisotopic): 438.1804 | AlogP: 3.72 | #Rotatable Bonds: 7 |
| Polar Surface Area: 104.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.03 | CX Basic pKa: 5.84 | CX LogP: 3.10 | CX LogD: 3.08 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: -1.66 |
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):