(2S,6''R)-2''-[(S)-3-(3,5-Bis-trifluoromethyl-phenyl)-1,1-dioxo-hexahydro-1lambda6-thia-2,6a-diaza-pentalen-6-yl]-4'-methoxy-2-methyl-4''-trifluoromethyl-[1,1';3',1'']terphenyl-4-carboxylic acid

ID: ALA4776914

PubChem CID: 117850433

Max Phase: Preclinical

Molecular Formula: C35H27F9N2O5S

Molecular Weight: 758.66

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(-c2ccc(C(=O)O)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)NS(=O)(=O)N12

Standard InChI: InChI=1S/C35H27F9N2O5S/c1-17-11-19(32(47)48)3-6-24(17)18-4-10-30(51-2)27(14-18)25-7-5-21(33(36,37)38)16-26(25)28-8-9-29-31(45-52(49,50)46(28)29)20-12-22(34(39,40)41)15-23(13-20)35(42,43)44/h3-7,10-16,28-29,31,45H,8-9H2,1-2H3,(H,47,48)/t28-,29-,31+/m0/s1

Standard InChI Key: NKCVCTCLZSEAEQ-GSBZAIBZSA-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: 758.66	Molecular Weight (Monoisotopic): 758.1497	AlogP: 9.19	#Rotatable Bonds: 6
Polar Surface Area: 95.94	Molecular Species: ACID	HBA: 4	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 4.08	CX Basic pKa: ┄	CX LogP: 8.48	CX LogD: 5.37
Aromatic Rings: 4	Heavy Atoms: 52	QED Weighted: 0.19	Np Likeness Score: -0.29

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]

(2S,6''R)-2''-[(S)-3-(3,5-Bis-trifluoromethyl-phenyl)-1,1-dioxo-hexahydro-1lambda6-thia-2,6a-diaza-pentalen-6-yl]-4'-methoxy-2-methyl-4''-trifluoromethyl-[1,1';3',1'']terphenyl-4-carboxylic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source

(2S,6''R)-2''-[(S)-3-(3,5-Bis-trifluoromethyl-phenyl)-1,1-dioxo-hexahydro-1lambda*6*-thia-2,6a-diaza-pentalen-6-yl]-4'-methoxy-2-methyl-4''-trifluoromethyl-[1,1';3',1'']terphenyl-4-carboxylic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source

(2S,6''R)-2''-[(S)-3-(3,5-Bis-trifluoromethyl-phenyl)-1,1-dioxo-hexahydro-1lambda6-thia-2,6a-diaza-pentalen-6-yl]-4'-methoxy-2-methyl-4''-trifluoromethyl-[1,1';3',1'']terphenyl-4-carboxylic acid