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ID: ALA4291768
Max Phase: Preclinical
Molecular Formula: C22H28N6O2S3
Molecular Weight: 504.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ncccc3o2)CC1
Standard InChI: InChI=1S/C22H28N6O2S3/c1-15-13-17(31-2)19(21(24-15)32-3)25-18(29)14-28-9-7-27(8-10-28)11-12-33-22-26-20-16(30-22)5-4-6-23-20/h4-6,13H,7-12,14H2,1-3H3,(H,25,29)
Standard InChI Key: XYHAZQCTATWYDN-UHFFFAOYSA-N
Associated Targets(Human)
SOAT1 Tchem Acyl coenzyme A:cholesterol acyltransferase 1 (857 Activities)
Associated Targets(non-human)
Escherichia coli (133304 Activities)
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Salmonella typhimurium (15756 Activities)
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Hamster (598 Activities)
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Rattus norvegicus (775804 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 504.71 | Molecular Weight (Monoisotopic): 504.1436 | AlogP: 3.72 | #Rotatable Bonds: 9 |
| Polar Surface Area: 87.39 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.10 | CX Basic pKa: 6.55 | CX LogP: 3.02 | CX LogD: 2.97 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -1.98 |
References
| 1. Shibuya K, Kawamine K, Ozaki C, Ohgiya T, Edano T, Yoshinaka Y, Tsunenari Y.. (2018) Discovery of Clinical Candidate 2-(4-(2-((1 H-Benzo[ d]imidazol-2-yl)thio)ethyl)piperazin-1-yl)- N-(6-methyl-2,4-bis(methylthio)pyridin-3-yl)acetamide Hydrochloride [K-604], an Aqueous-Soluble Acyl-CoA:Cholesterol O-Acyltransferase-1 Inhibitor., 61 (23): [PMID:30433781] [10.1021/acs.jmedchem.8b01256] |
Source
Source(1):