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4-(N-(4-cyclohexylbenzyl)-2-(2,3,4,5,6-pentafluoro-N-(2-(trifluoromethyl)benzyl)phenylsulfonamido)acetamido)-2-hydroxybenzoic acid ID: ALA2431955
PubChem CID: 73333953
Max Phase: Preclinical
Molecular Formula: C36H30F8N2O6S
Molecular Weight: 770.70
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
Standard InChI: InChI=1S/C36H30F8N2O6S/c37-29-30(38)32(40)34(33(41)31(29)39)53(51,52)45(18-23-8-4-5-9-26(23)36(42,43)44)19-28(48)46(24-14-15-25(35(49)50)27(47)16-24)17-20-10-12-22(13-11-20)21-6-2-1-3-7-21/h4-5,8-16,21,47H,1-3,6-7,17-19H2,(H,49,50)
Standard InChI Key: UEUVIKQOEXBPOQ-UHFFFAOYSA-N
Molfile:
RDKit 2D
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11.9478 -1.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9451 -2.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4805 -5.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7737 -7.1333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14.7718 -8.7682 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16.1888 -9.5869 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
17.6071 -8.7632 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
17.6008 -7.1296 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16.1883 -4.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8918 -5.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5991 -4.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5997 -3.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8871 -3.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1827 -3.8747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4729 -3.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4686 -2.6526 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14.7673 -3.8821 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14.7590 -3.0583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 770.70Molecular Weight (Monoisotopic): 770.1697AlogP: 8.28#Rotatable Bonds: 11Polar Surface Area: 115.22Molecular Species: ACIDHBA: 5HBD: 2#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 2.85CX Basic pKa: ┄CX LogP: 8.96CX LogD: 5.47Aromatic Rings: 4Heavy Atoms: 53QED Weighted: 0.09Np Likeness Score: -1.02
References 1. Page BD, Croucher DC, Li ZH, Haftchenary S, Jimenez-Zepeda VH, Atkinson J, Spagnuolo PA, Wong YL, Colaguori R, Lewis AM, Schimmer AD, Trudel S, Gunning PT.. (2013) Inhibiting aberrant signal transducer and activator of transcription protein activation with tetrapodal, small molecule Src homology 2 domain binders: promising agents against multiple myeloma., 56 (18): [PMID:23968501 ] [10.1021/jm3017255 ] 2. Zhou, Haibin and 18 more authors. 2019-12-26 Structure-Based Discovery of SD-36 as a Potent, Selective, and Efficacious PROTAC Degrader of STAT3 Protein. [PMID:31747516 ]