| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA484469
Max Phase: Preclinical
Molecular Formula: C29H40N6O
Molecular Weight: 488.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC(=O)N1CCN(C2CCN(C)CC2)CC1)Cc1nc2ccccc2n1Cc1ccccc1
Standard InChI: InChI=1S/C29H40N6O/c1-3-32(23-29(36)34-19-17-33(18-20-34)25-13-15-31(2)16-14-25)22-28-30-26-11-7-8-12-27(26)35(28)21-24-9-5-4-6-10-24/h4-12,25H,3,13-23H2,1-2H3
Standard InChI Key: FLGLCLDVIXXHPF-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: 488.68 | Molecular Weight (Monoisotopic): 488.3264 | AlogP: 3.14 | #Rotatable Bonds: 8 |
| Polar Surface Area: 47.85 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.82 | CX LogP: 2.57 | CX LogD: 1.12 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.49 | Np Likeness Score: -1.74 |
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):