| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1189175
Max Phase: Preclinical
Molecular Formula: C37H32Cl2N6O3
Molecular Weight: 679.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1
Standard InChI: InChI=1S/C37H32Cl2N6O3/c1-24-20-32(44-19-17-40-23-44)28-7-4-8-33(36(28)42-24)48-22-29-30(38)14-15-31(35(29)39)45-18-5-6-27(45)21-41-34(46)16-11-25-9-12-26(13-10-25)37(47)43(2)3/h4-20,23H,21-22H2,1-3H3,(H,41,46)/b16-11+
Standard InChI Key: MESWIKFMVZMDSV-LFIBNONCSA-N
Associated Targets(Human)
BDKRB2 Tclin Bradykinin B2 receptor (3970 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: 679.61 | Molecular Weight (Monoisotopic): 678.1913 | AlogP: 7.44 | #Rotatable Bonds: 10 |
| Polar Surface Area: 94.28 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.18 | CX LogP: 6.28 | CX LogD: 6.26 |
| Aromatic Rings: 6 | Heavy Atoms: 48 | QED Weighted: 0.15 | Np Likeness Score: -1.42 |
References
| 1. Gaikwad N, Nanduri S, Madhavi YV.. (2019) Cinnamamide: An insight into the pharmacological advances and structure-activity relationships., 181 [PMID:31376564] [10.1016/j.ejmech.2019.07.064] |
Source
Source(1):