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ID: ALA2408633
Max Phase: Preclinical
Molecular Formula: C24H21ClN4O3
Molecular Weight: 448.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@H]1CC[C@H](Oc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CC1
Standard InChI: InChI=1S/C24H21ClN4O3/c25-17-5-9-20-21(11-17)29-23(28-20)16-3-8-19(26-13-16)15-4-10-22(27-12-15)32-18-6-1-14(2-7-18)24(30)31/h3-5,8-14,18H,1-2,6-7H2,(H,28,29)(H,30,31)/t14-,18-
Standard InChI Key: AVNAVTDFGHCMQE-PPUGGXLSSA-N
Associated Targets(Human)
Diacylglycerol O-acyltransferase 1 1719 Activities
Acyl coenzyme A:cholesterol acyltransferase 1 857 Activities
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HERG 29587 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Diacylglycerol O-acyltransferase 1 342 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: 448.91 | Molecular Weight (Monoisotopic): 448.1302 | AlogP: 5.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.99 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.93 | CX Basic pKa: 4.80 | CX LogP: 3.90 | CX LogD: 1.79 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -1.13 |
References
| 1. He S, Hong Q, Lai Z, Wu Z, Yu Y, Kim DW, Ting PC, Kuethe JT, Yang GX, Jian T, Liu J, Guiadeen D, Krikorian AD, Sperbeck DM, Sonatore LM, Wiltsie J, Chung CC, Gibson JT, Lisnock J, Murphy BA, Gorski JN, Liu J, Chen D, Chen X, Wolff M, Tong SX, Madeira M, Karanam BV, Shen DM, Balkovec JM, Pinto S, Nargund RP, DeVita RJ.. (2013) Potent DGAT1 Inhibitors in the Benzimidazole Class with a Pyridyl-oxy-cyclohexanecarboxylic Acid Moiety., 4 (8): [PMID:24900745] [10.1021/ml400168h] |
| 2. Yu Y, Wu Z, Shi ZC, He S, Lai Z, Cernak TA, Vachal P, Liu M, Liu J, Hong Q, Jian T, Guiadeen D, Krikorian A, Sperbeck DM, Verras A, Sonatore LM, Murphy BA, Wiltsie J, Chung CC, Gorski JN, Liu J, Xiao J, Wolff M, Tong SX, Madeira M, Karanam BV, Shen DM, Balkovec JM, De Vita RJ, Pinto S, Nargund RP.. (2019) Accelerating the discovery of DGAT1 inhibitors through the application of parallel medicinal chemistry (PMC)., 29 (11): [PMID:30952592] [10.1016/j.bmcl.2019.03.039] |
Source
Source(1):