| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3527413
Max Phase: Preclinical
Molecular Formula: C19H26N4O6S2
Molecular Weight: 470.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](CCC(=O)N[C@@H](CSC(=S)NCCc1ccccc1)C(=O)NCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C19H26N4O6S2/c20-13(18(28)29)6-7-15(24)23-14(17(27)22-10-16(25)26)11-31-19(30)21-9-8-12-4-2-1-3-5-12/h1-5,13-14H,6-11,20H2,(H,21,30)(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t13-,14-/m0/s1
Standard InChI Key: WSGBVCNCZSZCGE-KBPBESRZSA-N
Associated Targets(Human)
Cytochrome P450 2E1 2174 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: 470.57 | Molecular Weight (Monoisotopic): 470.1294 | AlogP: -0.29 | #Rotatable Bonds: 13 |
| Polar Surface Area: 170.85 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.79 | CX Basic pKa: 9.31 | CX LogP: -2.25 | CX LogD: -5.68 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.21 | Np Likeness Score: 0.07 |
References
| 1. Yoshigae Y, Sridar C, Kent UM, Hollenberg PF.. (2013) The inactivation of human CYP2E1 by phenethyl isothiocyanate, a naturally occurring chemopreventive agent, and its oxidative bioactivation., 41 (4): [PMID:23371965] [10.1124/dmd.112.050609] |
Source
Source(1):