ID: ALA561135
Chembl Id: CHEMBL561135
PubChem CID: 45268506
Max Phase: Preclinical
Molecular Formula: C20H34ClN3O3S
Molecular Weight: 395.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCN1CCCc2c(C)c(NS(C)(=O)=O)c(C)c(NC(=O)C(C)(C)C)c21.Cl
Standard InChI: InChI=1S/C20H33N3O3S.ClH/c1-8-11-23-12-9-10-15-13(2)16(22-27(7,25)26)14(3)17(18(15)23)21-19(24)20(4,5)6;/h22H,8-12H2,1-7H3,(H,21,24);1H
Standard InChI Key: ZVEHIMBXLCCOSW-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 |
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| Molecular Weight: 395.57 | Molecular Weight (Monoisotopic): 395.2243 | AlogP: 3.82 | #Rotatable Bonds: 5 |
| 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: 12.16 | CX Basic pKa: 5.20 | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.79 | Np Likeness Score: -1.00 |
| 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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