| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA52632
Max Phase: Preclinical
Molecular Formula: C16H25ClN2O4S
Molecular Weight: 376.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCN(CCCCC)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C16H25ClN2O4S/c1-3-5-7-11-18(12-8-6-4-2)24(22,23)14-9-10-15(17)16(13-14)19(20)21/h9-10,13H,3-8,11-12H2,1-2H3
Standard InChI Key: HMBMWEPLDCEHPO-UHFFFAOYSA-N
Associated Targets(Human)
Vascular cell adhesion protein 1 212 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: 376.91 | Molecular Weight (Monoisotopic): 376.1224 | AlogP: 4.62 | #Rotatable Bonds: 11 |
| Polar Surface Area: 80.52 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.11 | CX LogD: 5.11 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.32 | Np Likeness Score: -1.74 |
References
| 1. Meng CQ, Zheng XS, Holt LA, Hoong LK, Somers PK, Hill RR, Saxena U.. (2001) Nitrobenzene compounds inhibit expression of VCAM-1., 11 (14): [PMID:11459640] [10.1016/s0960-894x(01)00306-7] |
Source
Source(1):