| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA485080
Max Phase: Preclinical
Molecular Formula: C27H33N5O2
Molecular Weight: 459.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC2(CCN(C(=O)CCNC(=O)c3nc4ccccc4n3Cc3ccccc3)CC2)C1
Standard InChI: InChI=1S/C27H33N5O2/c1-30-16-12-27(20-30)13-17-31(18-14-27)24(33)11-15-28-26(34)25-29-22-9-5-6-10-23(22)32(25)19-21-7-3-2-4-8-21/h2-10H,11-20H2,1H3,(H,28,34)
Standard InChI Key: NEBCXDAIFKXQPK-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: 459.59 | Molecular Weight (Monoisotopic): 459.2634 | AlogP: 3.15 | #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: 9.47 | CX LogP: 2.41 | CX LogD: 0.35 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.61 | Np Likeness Score: -1.20 |
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):