ID: ALA558831
Chembl Id: CHEMBL558831
PubChem CID: 23075451
Max Phase: Preclinical
Molecular Formula: C19H31N3O3S
Molecular Weight: 381.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCN1CCc2c(C)c(NS(C)(=O)=O)c(C)c(NC(=O)C(C)C)c21
Standard InChI: InChI=1S/C19H31N3O3S/c1-7-8-10-22-11-9-15-13(4)16(21-26(6,24)25)14(5)17(18(15)22)20-19(23)12(2)3/h12,21H,7-11H2,1-6H3,(H,20,23)
Standard InChI Key: NZNKKVAKWFXYMP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 381.54 | Molecular Weight (Monoisotopic): 381.2086 | AlogP: 3.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 78.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.15 | CX Basic pKa: 4.39 | CX LogP: 3.33 | CX LogD: 3.33 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -0.94 |
| 1. Shoji Y, Takahashi K, Ohta M, Kasai M, Kunishiro K, Kanda M, Yogai S, Takeuchi Y, Shirahase H.. (2009) Novel indoline-based acyl-CoA: cholesterol acyltransferase inhibitor: Effects of introducing a methanesulfonamide group on physicochemical properties and biological activities., 17 (16): [PMID:19608421] [10.1016/j.bmc.2009.06.047] |
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