| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA312723
Max Phase: Preclinical
Molecular Formula: C36H54O5S2
Molecular Weight: 630.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CCC(=O)Oc1c(C(C)(C)C)cc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C(C)(C)C
Standard InChI: InChI=1S/C36H54O5S2/c1-32(2,3)24-18-22(19-25(30(24)39)33(4,5)6)42-36(13,14)43-23-20-26(34(7,8)9)31(27(21-23)35(10,11)12)41-29(38)17-16-28(37)40-15/h18-21,39H,16-17H2,1-15H3
Standard InChI Key: USXYHDOHWPGDLB-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: 630.96 | Molecular Weight (Monoisotopic): 630.3413 | AlogP: 10.06 | #Rotatable Bonds: 8 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.59 | CX Basic pKa: | CX LogP: 10.45 | CX LogD: 10.45 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.13 | Np Likeness Score: 0.21 |
References
| 1. Meng CQ, Somers PK, Rachita CL, Holt LA, Hoong LK, Zheng XS, Simpson JE, Hill RR, Olliff LK, Kunsch C, Sundell CL, Parthasarathy S, Saxena U, Sikorski JA, Wasserman MA.. (2002) Novel phenolic antioxidants as multifunctional inhibitors of inducible VCAM-1 expression for use in atherosclerosis., 12 (18): [PMID:12182856] [10.1016/s0960-894x(02)00516-4] |
Source
Source(1):