| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA485079
Max Phase: Preclinical
Molecular Formula: C27H32N4O3
Molecular Weight: 460.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCC(=O)N1CCC2(CCOCC2)CC1)c1nc2ccccc2n1Cc1ccccc1
Standard InChI: InChI=1S/C27H32N4O3/c32-24(30-16-11-27(12-17-30)13-18-34-19-14-27)10-15-28-26(33)25-29-22-8-4-5-9-23(22)31(25)20-21-6-2-1-3-7-21/h1-9H,10-20H2,(H,28,33)
Standard InChI Key: JVPWICRYXXIDKL-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: 460.58 | Molecular Weight (Monoisotopic): 460.2474 | AlogP: 3.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.46 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.74 | CX Basic pKa: 1.68 | CX LogP: 2.63 | CX LogD: 2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.61 | Np Likeness Score: -1.26 |
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):