| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA485284
Max Phase: Preclinical
Molecular Formula: C25H27N5O4
Molecular Weight: 461.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NCC2(CCN(C(=O)CCNC(=O)c3nc4ccccc4n3Cc3ccccc3)CC2)O1
Standard InChI: InChI=1S/C25H27N5O4/c31-21(29-14-11-25(12-15-29)17-27-24(33)34-25)10-13-26-23(32)22-28-19-8-4-5-9-20(19)30(22)16-18-6-2-1-3-7-18/h1-9H,10-17H2,(H,26,32)(H,27,33)
Standard InChI Key: YBUDOEGVUAQVQH-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: 461.52 | Molecular Weight (Monoisotopic): 461.2063 | AlogP: 2.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.56 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.98 | CX Basic pKa: 1.68 | CX LogP: 1.42 | CX LogD: 1.42 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.59 | Np Likeness Score: -1.07 |
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):