| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3113208
Max Phase: Preclinical
Molecular Formula: C24H36ClN7
Molecular Weight: 421.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCCC(C)Nc1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1.Cl
Standard InChI: InChI=1S/C24H35N7.ClH/c1-6-31(7-2)12-8-9-16(3)27-24-28-18(5)14-23(30-24)29-19-10-11-22-20(15-19)21(25)13-17(4)26-22;/h10-11,13-16H,6-9,12H2,1-5H3,(H2,25,26)(H2,27,28,29,30);1H
Standard InChI Key: URTRMMHOVZQXRF-UHFFFAOYSA-N
Associated Targets(Human)
Ras-related C3 botulinum toxin substrate 1 221 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: 421.59 | Molecular Weight (Monoisotopic): 421.2954 | AlogP: 4.89 | #Rotatable Bonds: 10 |
| Polar Surface Area: 91.99 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.34 | CX LogP: 3.55 | CX LogD: -0.82 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: -1.30 |
References
| 1. Ko HS, Kim JS, Cho SM, Lee HJ, Ahn KS, Kim SH, Lee EO.. (2014) Urokinase-type plasminogen activator expression and Rac1/WAVE-2/Arp2/3 pathway are blocked by pterostilbene to suppress cell migration and invasion in MDA-MB-231 cells., 24 (4): [PMID:24440300] [10.1016/j.bmcl.2013.12.115] |
Source
Source(1):