(S)-3-[3-((S)-Fluoro-difluoro-methyl)-5-trifluoromethyl-phenyl]-6-((R)-4'-fluoro-5'-isopropyl-2'-methoxy-4-trifluoromethyl-biphenyl-2-yl)-hexahydro-1-thia-2,6a-diaza-pentalene 1,1-dioxide

ID: ALA4776253

PubChem CID: 117850219

Max Phase: Preclinical

Molecular Formula: C30H26F10N2O3S

Molecular Weight: 684.60

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc(F)c(C(C)C)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)NS(=O)(=O)N12

Standard InChI: InChI=1S/C30H26F10N2O3S/c1-14(2)20-12-22(26(45-3)13-23(20)31)19-5-4-16(28(32,33)34)11-21(19)24-6-7-25-27(41-46(43,44)42(24)25)15-8-17(29(35,36)37)10-18(9-15)30(38,39)40/h4-5,8-14,24-25,27,41H,6-7H2,1-3H3/t24-,25-,27+/m0/s1

Standard InChI Key: OIVTZXLYSWGJQE-OHSXHVKISA-N

Molfile:

 
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M  END

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

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

Calculated Properties

Molecular Weight: 684.60	Molecular Weight (Monoisotopic): 684.1504	AlogP: 8.78	#Rotatable Bonds: 5
Polar Surface Area: 58.64	Molecular Species: NEUTRAL	HBA: 3	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 9.78	CX Basic pKa: ┄	CX LogP: 8.05	CX LogD: 8.05
Aromatic Rings: 3	Heavy Atoms: 46	QED Weighted: 0.27	Np Likeness Score: -0.31

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]
2. Vachal P, Duffy JL, Campeau LC, Amin RP, Mitra K, Murphy BA, Shao PP, Sinclair PJ, Ye F, Katipally R, Lu Z, Ondeyka D, Chen YH, Zhao K, Sun W, Tyagarajan S, Bao J, Wang SP, Cote J, Lipardi C, Metzger D, Leung D, Hartmann G, Wollenberg GK, Liu J, Tan L, Xu Y, Chen Q, Liu G, Blaustein RO, Johns DG.. (2021) Invention of MK-8262, a Cholesteryl Ester Transfer Protein (CETP) Inhibitor Backup to Anacetrapib with Best-in-Class Properties., 64 (18.0): [PMID:34375108] [10.1021/acs.jmedchem.1c00959]

(S)-3-[3-((S)-Fluoro-difluoro-methyl)-5-trifluoromethyl-phenyl]-6-((R)-4'-fluoro-5'-isopropyl-2'-methoxy-4-trifluoromethyl-biphenyl-2-yl)-hexahydro-1-thia-2,6a-diaza-pentalene 1,1-dioxide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source