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(S)-N-(2-((4-fluorobenzyl)(methyl)amino)-2-oxo-1-phenylethyl)-2-(4'-methylbiphenyl-2-ylcarboxamido)quinoline-6-carboxamide

ID: ALA2147283

Chembl Id: CHEMBL2147283

PubChem CID: 71449290

Max Phase: Preclinical

Molecular Formula: C40H33FN4O3

Molecular Weight: 636.73

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1

Standard InChI:  InChI=1S/C40H33FN4O3/c1-26-12-16-28(17-13-26)33-10-6-7-11-34(33)39(47)43-36-23-19-30-24-31(18-22-35(30)42-36)38(46)44-37(29-8-4-3-5-9-29)40(48)45(2)25-27-14-20-32(41)21-15-27/h3-24,37H,25H2,1-2H3,(H,44,46)(H,42,43,47)/t37-/m0/s1

Standard InChI Key:  OUNZFDMRSCNFLA-QNGWXLTQSA-N

Associated Targets(Human)

MTTP Tclin Microsomal triglyceride transfer protein large subunit (242 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Calculated Properties

Molecular Weight: 636.73Molecular Weight (Monoisotopic): 636.2537AlogP: 7.73#Rotatable Bonds: 9
Polar Surface Area: 91.40Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 1.68CX LogP: 7.97CX LogD: 7.97
Aromatic Rings: 6Heavy Atoms: 48QED Weighted: 0.17Np Likeness Score: -1.36

References

1. Robinson RP, Bartlett JA, Bertinato P, Bessire AJ, Cosgrove J, Foley PM, Manion TB, Minich ML, Ramos B, Reese MR, Schmahai TJ, Swick AG, Tess DA, Vaz A, Wolford A..  (2011)  Discovery of microsomal triglyceride transfer protein (MTP) inhibitors with potential for decreased active metabolite load compared to dirlotapide.,  21  (14): [PMID:21684740] [10.1016/j.bmcl.2011.05.099]

Source