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ID: ALA2207805
Max Phase: Preclinical
Molecular Formula: C30H31N3O3
Molecular Weight: 481.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccco1)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1
Standard InChI: InChI=1S/C30H31N3O3/c34-29(31-17-25-2-1-9-35-25)22-3-8-26-27(13-22)33-28(32-26)18-36-24-6-4-23(5-7-24)30-14-19-10-20(15-30)12-21(11-19)16-30/h1-9,13,19-21H,10-12,14-18H2,(H,31,34)(H,32,33)
Standard InChI Key: VPQHHUIIBGAYIZ-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Diacylglycerol O-acyltransferase 1 1719 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Diacylglycerol O-acyltransferase 1 43 Activities
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Hepatitis C virus 23859 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: 481.60 | Molecular Weight (Monoisotopic): 481.2365 | AlogP: 6.13 | #Rotatable Bonds: 7 |
| Polar Surface Area: 80.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.68 | CX Basic pKa: 3.94 | CX LogP: 5.11 | CX LogD: 5.11 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -1.35 |
References
| 1. Lee K, Goo JI, Jung HY, Kim M, Boovanahalli SK, Park HR, Kim MO, Kim DH, Lee HS, Choi Y.. (2012) Discovery of a novel series of benzimidazole derivatives as diacylglycerol acyltransferase inhibitors., 22 (24): [PMID:23141914] [10.1016/j.bmcl.2012.10.046] |
| 2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
| 3. Su J, Zhai Q, Wei D.. (2022) Recent advancement in small molecules as HCV inhibitors., 60 [PMID:35278819] [10.1016/j.bmc.2022.116699] |
Source
Source(2):