The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
4-((R)-2'-{(S)-3-[3-((S)-Fluoro-difluoro-methyl)-5-trifluoromethyl-phenyl]-1,1-dioxo-hexahydro-1lambda*6*-thia-2,6a-diaza-pentalen-6-yl}-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl)-cyclohexanecarboxylic acid ID: ALA4751074
PubChem CID: 90466925
Max Phase: Preclinical
Molecular Formula: C34H31F9N2O5S
Molecular Weight: 750.68
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc([C@H]2CC[C@H](C(=O)O)CC2)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/C34H31F9N2O5S/c1-50-29-11-6-19(17-2-4-18(5-3-17)31(46)47)14-26(29)24-8-7-21(32(35,36)37)16-25(24)27-9-10-28-30(44-51(48,49)45(27)28)20-12-22(33(38,39)40)15-23(13-20)34(41,42)43/h6-8,11-18,27-28,30,44H,2-5,9-10H2,1H3,(H,46,47)/t17-,18-,27-,28-,30+/m0/s1
Standard InChI Key: UYRKDRGFMYVLBT-CXMAZGKPSA-N
Molfile:
RDKit 2D
52 57 0 0 0 0 0 0 0 0999 V2000
4.9155 -6.9998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7327 -7.0039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.3277 -6.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8405 -5.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0127 -2.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5999 -4.8065 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7.9553 -10.0389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3706 -9.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4055 -8.5117 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4995 -11.5505 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7.9546 -8.6058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3177 -4.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7723 -6.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5486 -5.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7163 -10.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7816 -4.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0155 -5.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1321 -8.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9051 -3.6862 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5506 -3.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4440 -6.5969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0156 -3.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1286 -10.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9938 -9.0976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.6092 -10.0308 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7.0552 -7.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3136 -5.2251 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7189 -9.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3670 -5.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8393 -3.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6034 -2.9843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8909 -10.7519 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.2513 -5.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6377 -7.7274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9051 -7.8088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7221 -7.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3676 -3.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6042 -5.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2575 -4.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7831 -5.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2973 -11.3336 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1438 -4.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1938 -9.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6074 -4.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8326 -6.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2399 -7.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0642 -7.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4795 -6.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0705 -5.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4690 -7.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0566 -8.6927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2862 -7.9915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 2 0
16 37 1 0
17 4 1 0
33 4 1 6
26 13 1 0
42 12 1 0
35 36 1 0
26 34 1 6
7 8 1 0
14 29 1 0
30 22 2 0
10 15 1 0
12 19 1 0
38 40 1 0
36 18 1 1
11 18 1 0
28 23 1 0
15 32 1 0
13 38 1 0
21 2 1 0
24 43 1 0
23 15 1 0
22 44 1 0
6 12 1 0
43 25 1 0
18 28 2 0
37 20 2 0
26 21 1 0
8 11 2 0
8 43 1 0
16 44 1 0
29 16 2 0
22 31 1 0
44 17 2 0
39 30 1 0
12 27 1 0
36 26 1 0
2 35 1 0
15 41 1 0
42 14 2 0
43 9 1 0
4 39 2 0
31 5 1 0
23 7 2 0
40 29 1 6
40 21 1 0
20 42 1 0
33 45 1 0
33 49 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
47 50 1 1
50 51 2 0
50 52 1 0
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: 750.68Molecular Weight (Monoisotopic): 750.1810AlogP: 8.87#Rotatable Bonds: 6Polar Surface Area: 95.94Molecular Species: ACIDHBA: 4HBD: 2#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 4.34CX Basic pKa: ┄CX LogP: 8.00CX LogD: 5.07Aromatic Rings: 3Heavy Atoms: 51QED Weighted: 0.25Np Likeness Score: -0.20
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 ]
