| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA489810
Max Phase: Preclinical
Molecular Formula: C31H35N5O2
Molecular Weight: 509.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccc(CN2CCCCC2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1
Standard InChI: InChI=1S/C31H35N5O2/c1-34(21-25-14-16-26(17-15-25)22-35-18-8-3-9-19-35)29(37)20-32-31(38)30-33-27-12-6-7-13-28(27)36(30)23-24-10-4-2-5-11-24/h2,4-7,10-17H,3,8-9,18-23H2,1H3,(H,32,38)
Standard InChI Key: RPJDNSHQYKDQRX-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: 509.65 | Molecular Weight (Monoisotopic): 509.2791 | AlogP: 4.46 | #Rotatable Bonds: 9 |
| Polar Surface Area: 70.47 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.69 | CX Basic pKa: 9.15 | CX LogP: 4.29 | CX LogD: 2.54 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.36 | Np Likeness Score: -1.52 |
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):