| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1802751
Max Phase: Preclinical
Molecular Formula: C31H27F3N4O4
Molecular Weight: 576.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)/C=C/c1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2Nc2ccc(/C=C/C(=O)OCC)cc2)cc1
Standard InChI: InChI=1S/C31H27F3N4O4/c1-3-41-27(39)17-9-20-5-12-23(13-6-20)35-29-30(38-26-19-22(31(32,33)34)11-16-25(26)37-29)36-24-14-7-21(8-15-24)10-18-28(40)42-4-2/h5-19H,3-4H2,1-2H3,(H,35,37)(H,36,38)/b17-9+,18-10+
Standard InChI Key: OKQUJAQEZJDLBD-BEQMOXJMSA-N
Associated Targets(Human)
Transforming protein RhoA 190 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: 576.58 | Molecular Weight (Monoisotopic): 576.1984 | AlogP: 7.29 | #Rotatable Bonds: 10 |
| Polar Surface Area: 102.44 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.99 | CX LogP: 8.04 | CX LogD: 8.04 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.15 | Np Likeness Score: -0.67 |
References
| 1. Deng J, Feng E, Ma S, Zhang Y, Liu X, Li H, Huang H, Zhu J, Zhu W, Shen X, Miao L, Liu H, Jiang H, Li J.. (2011) Design and synthesis of small molecule RhoA inhibitors: a new promising therapy for cardiovascular diseases?, 54 (13): [PMID:21615130] [10.1021/jm200161c] |
Source
Source(1):