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4-(5-((R)-2-((1R,5S,7aS)-1-(3,5-bis(trifluoromethyl)phenyl)-3-oxohexahydro-1H-pyrrolo[1,2-c]imidazol-5-yl)-4-(trifluoromethyl)phenyl)-6-methoxypyridin-3-yl)-N-(1-cyanocyclopropyl)-3,5-dimethylbenzamide ID: ALA4764014
PubChem CID: 162662012
Max Phase: Preclinical
Molecular Formula: C40H32F9N5O3
Molecular Weight: 801.71
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1ncc(-c2c(C)cc(C(=O)NC3(C#N)CC3)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NC(=O)N12
Standard InChI: InChI=1S/C40H32F9N5O3/c1-19-10-22(34(55)53-37(18-50)8-9-37)11-20(2)32(19)23-14-29(35(57-3)51-17-23)27-5-4-24(38(41,42)43)16-28(27)30-6-7-31-33(52-36(56)54(30)31)21-12-25(39(44,45)46)15-26(13-21)40(47,48)49/h4-5,10-17,30-31,33H,6-9H2,1-3H3,(H,52,56)(H,53,55)/t30-,31-,33+/m0/s1
Standard InChI Key: LTKVVPGPRHSKJG-MZSJJGOWSA-N
Molfile:
RDKit 2D
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M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 801.71Molecular Weight (Monoisotopic): 801.2361AlogP: 9.85#Rotatable Bonds: 7Polar Surface Area: 107.35Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 9.90CX Basic pKa: 2.21CX LogP: 8.65CX LogD: 8.65Aromatic Rings: 4Heavy Atoms: 57QED Weighted: 0.18Np Likeness Score: -0.55
References 1. Liu J,Shao PP,Guiadeen D,Krikorian A,Sun W,Deng Q,Cumiskey AM,Duffy RA,Murphy BA,Mitra K,Johns DG,Duffy JL,Vachal P. (2021) Cholesteryl ester transfer protein (CETP) inhibitors based on cyclic urea, bicyclic urea and bicyclic sulfamide cores., 32 [PMID:33161125 ] [10.1016/j.bmcl.2020.127668 ]
