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ID: ALA4282905
Max Phase: Preclinical
Molecular Formula: C23H29N5O2S3
Molecular Weight: 503.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3o2)CC1
Standard InChI: InChI=1S/C23H29N5O2S3/c1-16-14-19(31-2)21(22(24-16)32-3)26-20(29)15-28-10-8-27(9-11-28)12-13-33-23-25-17-6-4-5-7-18(17)30-23/h4-7,14H,8-13,15H2,1-3H3,(H,26,29)
Standard InChI Key: FYLYPENKLITCIZ-UHFFFAOYSA-N
Associated Targets(Human)
SOAT1 Tchem Acyl coenzyme A:cholesterol acyltransferase 1 (857 Activities)
Associated Targets(non-human)
Hamster (598 Activities)
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Escherichia coli (133304 Activities)
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Salmonella typhimurium (15756 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: 503.72 | Molecular Weight (Monoisotopic): 503.1483 | AlogP: 4.32 | #Rotatable Bonds: 9 |
| Polar Surface Area: 74.50 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.10 | CX Basic pKa: 6.53 | CX LogP: 3.92 | CX LogD: 3.86 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.43 | Np Likeness Score: -1.95 |
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):