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ID: ALA514043
Max Phase: Preclinical
Molecular Formula: C25H40N6O
Molecular Weight: 440.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCN1CCc2c(C)c(Cc3nnn[nH]3)c(C)c(NC(=O)C(C)(C)C)c21
Standard InChI: InChI=1S/C25H40N6O/c1-7-8-9-10-11-12-14-31-15-13-19-17(2)20(16-21-27-29-30-28-21)18(3)22(23(19)31)26-24(32)25(4,5)6/h7-16H2,1-6H3,(H,26,32)(H,27,28,29,30)
Standard InChI Key: VOLIANOPMZYRIU-UHFFFAOYSA-N
Associated Targets(Human)
Acyl coenzyme A:cholesterol acyltransferase 1 857 Activities
Associated Targets(non-human)
Acyl-CoA:cholesterol acyltransferase 1121 Activities
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Brain 4256 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: 440.64 | Molecular Weight (Monoisotopic): 440.3264 | AlogP: 5.11 | #Rotatable Bonds: 10 |
| Polar Surface Area: 86.80 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.87 | CX Basic pKa: 3.62 | CX LogP: 6.31 | CX LogD: 4.94 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: -0.92 |
References
| 1. Takahashi K, Kasai M, Ohta M, Shoji Y, Kunishiro K, Kanda M, Kurahashi K, Shirahase H.. (2008) Novel indoline-based acyl-CoA:cholesterol acyltransferase inhibitor with antiperoxidative activity: improvement of physicochemical properties and biological activities by introduction of carboxylic acid., 51 (15): [PMID:18620381] [10.1021/jm800248r] |
Source
Source(1):