| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4555623
Max Phase: Preclinical
Molecular Formula: C27H29N3O5
Molecular Weight: 475.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1nc(C)c(C(=O)Nc2ccc(-c3ccc(C45CCC(CC(=O)O)(CC4)OC5)cc3)nc2)o1
Standard InChI: InChI=1S/C27H29N3O5/c1-3-22-29-17(2)24(35-22)25(33)30-20-8-9-21(28-15-20)18-4-6-19(7-5-18)26-10-12-27(13-11-26,34-16-26)14-23(31)32/h4-9,15H,3,10-14,16H2,1-2H3,(H,30,33)(H,31,32)
Standard InChI Key: UFIKUWNNXLDUCS-UHFFFAOYSA-N
Associated Targets(Human)
Diacylglycerol O-acyltransferase 1 1719 Activities
Associated Targets(non-human)
Diacylglycerol O-acyltransferase 1 342 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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NIH3T3 5395 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 475.55 | Molecular Weight (Monoisotopic): 475.2107 | AlogP: 4.92 | #Rotatable Bonds: 7 |
| Polar Surface Area: 114.55 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.56 | CX Basic pKa: 3.53 | CX LogP: 2.99 | CX LogD: 0.44 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.50 | Np Likeness Score: -0.75 |
References
| 1. Harrison TJ, Bauer D, Berdichevsky A, Chen X, Duvadie R, Hoogheem B, Hatsis P, Liu Q, Mao J, Miduturu V, Rocheford E, Zecri F, Zessis R, Zheng R, Zhu Q, Streeper R, Patel SJ.. (2019) Successful Strategies for Mitigation of a Preclinical Signal for Phototoxicity in a DGAT1 Inhibitor., 10 (8): [PMID:31413796] [10.1021/acsmedchemlett.9b00117] |
Source
Source(1):