ID: ALA4557603

Max Phase: Preclinical

Molecular Formula: C28H25F3N2O2

Molecular Weight: 478.51

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)cc2)CC1

Standard InChI:  InChI=1S/C28H25F3N2O2/c29-28(30,31)23-13-14-24-25(16-23)33-27(32-24)22-11-9-21(10-12-22)20-7-5-19(6-8-20)18-3-1-17(2-4-18)15-26(34)35/h5-14,16-18H,1-4,15H2,(H,32,33)(H,34,35)/t17-,18-

Standard InChI Key:  XIZUPZJXAGWJEG-IYARVYRRSA-N

Associated Targets(Human)

Diacylglycerol O-acyltransferase 1 1719 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Acyl coenzyme A:cholesterol acyltransferase 1 857 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Diacylglycerol O-acyltransferase 1 342 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 478.51Molecular Weight (Monoisotopic): 478.1868AlogP: 7.66#Rotatable Bonds: 5
Polar Surface Area: 65.98Molecular Species: ACIDHBA: 2HBD: 2
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.61CX Basic pKa: 5.21CX LogP: 6.73CX LogD: 4.86
Aromatic Rings: 4Heavy Atoms: 35QED Weighted: 0.31Np Likeness Score: -0.74

References

1. 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