| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3526380
Max Phase: Preclinical
Molecular Formula: C22H19ClN4O4S
Molecular Weight: 470.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(/N=C4\C=CC(=O)C(Cl)=C4)c3c2)o1
Standard InChI: InChI=1S/C22H19ClN4O4S/c1-32(29,30)9-8-24-12-16-4-7-21(31-16)14-2-5-19-17(10-14)22(26-13-25-19)27-15-3-6-20(28)18(23)11-15/h2-7,10-11,13,24H,8-9,12H2,1H3/b27-15+
Standard InChI Key: IFMCGRMBEHWPHR-JFLMPSFJSA-N
Associated Targets(Human)
Cytochrome P450 3A5 525 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: 470.94 | Molecular Weight (Monoisotopic): 470.0816 | AlogP: 3.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 114.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.26 | CX LogP: 2.49 | CX LogD: 2.25 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -0.83 |
References
| 1. Chan EC, New LS, Chua TB, Yap CW, Ho HK, Nelson SD.. (2012) Interaction of lapatinib with cytochrome P450 3A5., 40 (7): [PMID:22511346] [10.1124/dmd.112.044958] |
| 2. Takakusa H, Wahlin MD, Zhao C, Hanson KL, New LS, Chan EC, Nelson SD.. (2011) Metabolic intermediate complex formation of human cytochrome P450 3A4 by lapatinib., 39 (6): [PMID:21363997] [10.1124/dmd.110.037531] |
| 3. Hardy KD, Wahlin MD, Papageorgiou I, Unadkat JD, Rettie AE, Nelson SD.. (2013) Studies on the role of metabolic activation in tyrosine kinase inhibitor-dependent hepatotoxicity: induction of CYP3A4 enhances the cytotoxicity of lapatinib in HepaRG cells., 42 [PMID:24191259] [10.1124/dmd.113.054817] |
Source
Source(2):