| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4554849
Max Phase: Preclinical
Molecular Formula: C25H25F3N4O3
Molecular Weight: 486.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@H]1[C@@H]2C[C@@H](OC3CCN(c4ccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)cn4)CC3)C[C@@H]21
Standard InChI: InChI=1S/C25H25F3N4O3/c26-25(27,28)14-2-3-19-20(9-14)31-23(30-19)13-1-4-21(29-12-13)32-7-5-15(6-8-32)35-16-10-17-18(11-16)22(17)24(33)34/h1-4,9,12,15-18,22H,5-8,10-11H2,(H,30,31)(H,33,34)/t16-,17-,18+,22+
Standard InChI Key: PVTQXWOCZXCWFB-VPPVLBTASA-N
Associated Targets(Human)
Acyl coenzyme A:cholesterol acyltransferase 1 857 Activities
Diacylglycerol O-acyltransferase 1 1719 Activities
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Associated Targets(non-human)
Diacylglycerol O-acyltransferase 1 342 Activities
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Mus musculus 284745 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 486.49 | Molecular Weight (Monoisotopic): 486.1879 | AlogP: 4.74 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.34 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.39 | CX Basic pKa: 6.34 | CX LogP: 2.24 | CX LogD: 1.30 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.54 | Np Likeness Score: -1.00 |
References
| 1. He S, Lai Z, Hong Q, Shang J, Reibarkh M, Kuethe JT, Liu J, Guiadeen D, Krikorian AD, Cernak TA, Dykstra KD, Sperbeck DM, Wu Z, Yu Y, Yang GX, Jian T, Verras A, Sonatore LM, Wiltsie J, Chung CC, Murphy BA, Gorski JN, Liu J, Xiao J, Wolff M, Tong SX, Madeira M, Karanam BV, Shen DM, Balkovec JM, Pinto S, Nargund RP, DeVita RJ.. (2019) Benzimidazole-based DGAT1 inhibitors with a [3.1.0] bicyclohexane carboxylic acid moiety., 29 (10): [PMID:30926247] [10.1016/j.bmcl.2019.03.025] |
Source
Source(1):