| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA610247
Max Phase: Preclinical
Molecular Formula: C22H32ClN3O4
Molecular Weight: 402.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)=CC(=[N+]2CCCCC2)C1.[Cl-]
Standard InChI: InChI=1S/C22H31N3O4.ClH/c1-22(2)13-17(12-19(14-22)24-10-4-3-5-11-24)23-20(15-26)21(27)16-6-8-18(9-7-16)25(28)29;/h6-9,12,20-21,26-27H,3-5,10-11,13-15H2,1-2H3;1H
Standard InChI Key: ZRBFLRRLQGNSCG-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: 402.52 | Molecular Weight (Monoisotopic): 402.2387 | AlogP: 2.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.57 | CX Basic pKa: | CX LogP: -0.98 | CX LogD: -0.98 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: 0.01 |
References
| 1. Ferri N, Corsini A, Bottino P, Clerici F, Contini A.. (2009) Virtual screening approach for the identification of new Rac1 inhibitors., 52 (14): [PMID:19527032] [10.1021/jm8015987] |
Source
Source(1):