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Regex Pattern / motif 42 results

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42 results for Pattern / motif query

Cards

Pattern / motif 42 results DB fairmol

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Query interpretation

Pattern registry Vnos: pan_assay_1 PAINS — catechol

Select ID 142 DB fairmol

Z56893343

ID 142

COc1cc(C(=O)NC(=S)N(CCc2ccccc2)CCc2ccccc2)cc(OC)c1OC

Formula: C27H30N2O4S

MW: 478.61 | LogP: 4.51

TPSA: 60.03

Patterns:

PAINS — catechol

Detail

Select ID 253 DB fairmol

OSA_Lib_202

ID 253

C[NH+](C)[C@@]12C[C@H](c3ccccc3)[C@@H]([C@H](OC(=O)c3ccc4c(c3)OCO4)C1)[C@H](c1ccccc1)C2

Formula: C30H32NO4+

MW: 470.59 | LogP: 4.21

TPSA: 49.20

Patterns:

PAINS — catechol

Detail

Select ID 333 DB fairmol

OSA_Lib_201

ID 333

O=C(O[C@H]1C[C@]2([NH+]3CCCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2)c1ccc2c(c1)OCO2

Formula: C33H36NO4+

MW: 510.65 | LogP: 5.13

TPSA: 49.20

Patterns:

PAINS — catechol

Detail

Select ID 543 DB fairmol

OSA_Lib_109

ID 543

O=C(O[C@H]1C[C@@]2([NH+]3CCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2)c1ccc2c(c1)OCO2

Formula: C32H34NO4+

MW: 496.63 | LogP: 4.74

TPSA: 49.20

Patterns:

PAINS — catechol

Detail

Select ID 678 DB fairmol

Z20255081

ID 678

CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)c1ccc(O)c(O)c1

Formula: C20H18N4O3S3

MW: 458.59 | LogP: 4.59

TPSA: 101.13

Patterns:

PAINS — catechol

Detail

Select ID 747 DB fairmol

Z19299400

ID 747

COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1OC

Formula: C28H26N2O6S

MW: 518.59 | LogP: 5.46

TPSA: 95.86

Patterns:

PAINS — catechol

Detail

Select ID 843 DB fairmol

OHD_TB2021_74

ID 843

Cc1ccc(C[C@H](NC(=O)c2ccc3c(c2)OCCO3)C(=O)N[C@H](/C=C(/F)S(=O)(=O)c2ccccc2)CCc2ccccc2)cc1

Formula: C36H35FN2O6S

MW: 642.75 | LogP: 5.51

TPSA: 110.80

Patterns:

PAINS — catechol

Detail

Select ID 855 DB fairmol

Z426369012

ID 855

Cc1cc(SCC(=O)c2ccc(O)c(O)c2)n2nc(C)c(-c3ccccc3)c2n1

Formula: C22H19N3O3S

MW: 405.48 | LogP: 4.40

TPSA: 87.72

Patterns:

PAINS — catechol

Detail

Select ID 974 DB fairmol

OSA_Lib_109

ID 974

O=C(O[C@H]1C[C@]2([NH+]3CCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2)c1ccc2c(c1)OCO2

Formula: C32H34NO4+

MW: 496.63 | LogP: 4.74

TPSA: 49.20

Patterns:

PAINS — catechol

Detail

Select ID 994 DB fairmol

OSA_Lib_202

ID 994

C[NH+](C)[C@]12C[C@H](OC(=O)c3ccc4c(c3)OCO4)[C@H]([C@@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C30H32NO4+

MW: 470.59 | LogP: 4.21

TPSA: 49.20

Patterns:

PAINS — catechol

Detail

Select ID 1008 DB fairmol

KB_Leish_31

ID 1008

N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CNC(=O)c2ccc3c(c2)OCO3)CC1

Formula: C21H20N4O6S

MW: 456.48 | LogP: 0.55

TPSA: 129.04

Patterns:

PAINS — catechol

Detail

Select ID 1018 DB fairmol

OSA_Lib_201

ID 1018

O=C(O[C@H]1C[C@@]2([NH+]3CCCCC3)C[C@H](c3ccccc3)[C@@H]1[C@H](c1ccccc1)C2)c1ccc2c(c1)OCO2

Formula: C33H36NO4+

MW: 510.65 | LogP: 5.13

TPSA: 49.20

Patterns:

PAINS — catechol

Detail

Select ID 1166 DB fairmol

Z18586609

ID 1166

O=C(CSc1nc2ccccc2n1CCc1ccccc1)c1ccc(O)c(O)c1

Formula: C23H20N2O3S

MW: 404.49 | LogP: 4.67

TPSA: 75.35

Patterns:

PAINS — catechol

Detail

Select ID 1219 DB fairmol

Z16211652

ID 1219

CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(Cl)cc1

Formula: C18H16ClN3O3S

MW: 389.86 | LogP: 4.00

TPSA: 88.24

Patterns:

PAINS — catechol

Detail

Select ID 1244 DB fairmol

Z126938578

ID 1244

O=C(c1ccc2c(c1)OCO2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1

Formula: C20H19N3O4

MW: 365.39 | LogP: 2.54

TPSA: 76.56

Patterns:

PAINS — catechol

Detail

Select ID 1393 DB fairmol

OHD_TB2021_74

ID 1393

Cc1ccc(C[C@H](NC(=O)c2ccc3c(c2)OCCO3)C(=O)N[C@@H](/C=C(\F)S(=O)(=O)c2ccccc2)CCc2ccccc2)cc1

Formula: C36H35FN2O6S

MW: 642.75 | LogP: 5.51

TPSA: 110.80

Patterns:

PAINS — catechol

Detail

Select ID 1570 DB fairmol

Z19651549

ID 1570

O=C(CSc1nc2ccccc2o1)c1ccc(O)c(O)c1

Formula: C15H11NO4S

MW: 301.32 | LogP: 3.21

TPSA: 83.56

Patterns:

PAINS — catechol

Detail

Select ID 1812 DB fairmol

Z25103234

ID 1812

Cc1nnc(SCC(=O)c2ccc3c(c2)OCCO3)s1

Formula: C13H12N2O3S2

MW: 308.38 | LogP: 2.59

TPSA: 61.31

Patterns:

PAINS — catechol

Detail

Select ID 1919 DB fairmol

Z46069310

ID 1919

COc1ccc(C(=O)/C=C\c2cc3ccccc3nc2Cl)cc1OC

Formula: C20H16ClNO3

MW: 353.81 | LogP: 4.80

TPSA: 48.42

Patterns:

PAINS — catechol

Detail

Select ID 2113 DB fairmol

Z18922521

ID 2113

N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2

Formula: C18H13ClN2O5

MW: 372.76 | LogP: 2.78

TPSA: 97.65

Patterns:

PAINS — catechol

Detail

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