| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA522438
Max Phase: Preclinical
Molecular Formula: C28H35N5O2
Molecular Weight: 473.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC2(CC1)CCN(C(=O)CCNC(=O)c1nc3ccccc3n1Cc1ccccc1)CC2
Standard InChI: InChI=1S/C28H35N5O2/c1-31-17-12-28(13-18-31)14-19-32(20-15-28)25(34)11-16-29-27(35)26-30-23-9-5-6-10-24(23)33(26)21-22-7-3-2-4-8-22/h2-10H,11-21H2,1H3,(H,29,35)
Standard InChI Key: HWZDSHWAPUQVMF-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: 473.62 | Molecular Weight (Monoisotopic): 473.2791 | AlogP: 3.54 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.47 | Molecular Species: BASE | 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: 10.14 | CX LogP: 2.70 | CX LogD: 0.02 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.59 | Np Likeness Score: -1.16 |
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):