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Regex Pattern / motif 91 results

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91 results for Pattern / motif query

Cards

Pattern / motif 91 results DB fairmol

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Query interpretation

Pattern registry Vnos: ro5_violation Lipinski HMW fragment

Select ID 144 DB fairmol

OHD_TB2023_36

ID 144

COc1cc2/c(=[NH+]\[C@H](C)c3cccc[nH+]3)c(C(=O)NCCCCCC[NH3+])c[nH]c2cc1-c1c(C)noc1C

Formula: C29H39N6O3+3

MW: 519.67 | LogP: 1.54

TPSA: 135.90

Patterns:

Lipinski HMW fragment

Detail

Select ID 254 DB fairmol

OHD_Leishmania_313

ID 254

O=C(/C=C(/CCCO)NCC/N=C(/C=C(/O)c1ccc2c(c1)Cc1ccccc1-2)CCCO)c1ccc2c(c1)Cc1ccccc1-2

Formula: C40H40N2O4

MW: 612.77 | LogP: 7.07

TPSA: 102.15

Patterns:

Lipinski HMW fragment

Detail

Select ID 310 DB fairmol

OHD_TB2021_64

ID 310

NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(=[NH2+])Nc3cnc4ccccc4c3)cc2)cc1

Formula: C28H31N5O2+2

MW: 469.59 | LogP: 1.95

TPSA: 120.58

Patterns:

Lipinski HMW fragment

Detail

Select ID 421 DB fairmol

MK32

ID 421

Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)NCC[NH2+]CCNC(=O)CCCC[C@H]1CCSS1)O2

Formula: C26H42N3O4S2+

MW: 524.77 | LogP: 2.91

TPSA: 104.27

Patterns:

Lipinski HMW fragment

Detail

Select ID 470 DB fairmol

NMT-TY0949

ID 470

[H]/N=c1/[nH]c(SCCCCCC)nc(O)c1NS(=O)(=O)c1cccc(N)c1

Formula: C16H23N5O3S2

MW: 397.53 | LogP: 2.65

TPSA: 144.95

Patterns:

Lipinski HMW fragment

Detail

Select ID 474 DB fairmol

OHD_TB2020_18

ID 474

COc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)/N=C(\O)[C@@H]([NH3+])CC(C)C)c2)cc1

Formula: C21H28N3O6S+

MW: 450.54 | LogP: 2.01

TPSA: 141.93

Patterns:

Lipinski HMW fragment

Detail

Select ID 486 DB fairmol

TC322

ID 486

[H]/N=C(\CCc1ccc(O)c(O)c1)CC(=O)COC[C@]1(C)CNc2c(C)cc(C)c(C)c2O1

Formula: C25H32N2O5

MW: 440.54 | LogP: 4.21

TPSA: 111.87

Patterns:

Lipinski HMW fragment

Detail

Select ID 562 DB fairmol

OHD_TB2020_29

ID 562

O=C(Nc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCCCNS(=O)(=O)c1cccc2ccccc12

Formula: C39H40N4O6S2

MW: 724.91 | LogP: 6.19

TPSA: 150.54

Patterns:

Lipinski HMW fragment

Detail

Select ID 565 DB fairmol

OHD_TB2021_63

ID 565

NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(=[NH2+])Nc3ccc(-c4ccccc4)cc3)cc2)cc1

Formula: C31H34N4O2+2

MW: 494.64 | LogP: 3.06

TPSA: 107.69

Patterns:

Lipinski HMW fragment

Detail

Select ID 572 DB fairmol

OHD_ACDS_52

ID 572

O=C1c2cccc3cccc(c23)C(=O)N1CCC[NH2+]CCCCCC[NH2+]CCCN1C(=O)c2cccc3cccc(c23)C1=O

Formula: C36H40N4O4+2

MW: 592.74 | LogP: 3.35

TPSA: 107.98

Patterns:

Lipinski HMW fragment

Detail

Select ID 574 DB fairmol

OHD_Leishmania_216

ID 574

[H]/N=C(NCCCCCCNC(=[NH2+])/N=C(/N)Nc1ccc(Cl)cc1)/[NH+]=C(/N)Nc1ccc(Cl)cc1

Formula: C22H32Cl2N10+2

MW: 507.47 | LogP: 0.02

TPSA: 175.93

Patterns:

Lipinski HMW fragment

Detail

Select ID 620 DB fairmol

NMT-TY0618

ID 620

CCCCCCSc1nc(=O)c(NS(=O)(=O)c2ccc(N)cc2)c(N)[nH]1

Formula: C16H23N5O3S2

MW: 397.53 | LogP: 2.41

TPSA: 143.96

Patterns:

Lipinski HMW fragment

Detail

Select ID 676 DB fairmol

MK32

ID 676

Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)NCC[NH2+]CCNC(=O)CCCC[C@@H]1CCSS1)O2

Formula: C26H42N3O4S2+

MW: 524.77 | LogP: 2.91

TPSA: 104.27

Patterns:

Lipinski HMW fragment

Detail

Select ID 723 DB fairmol

TC344

ID 723

COc1ccc(CCC(=[NH2+])CC(=O)COC[C@]2(C)CNc3c(C)cc(C)c(C)c3O2)cc1OC

Formula: C27H37N2O5+

MW: 469.60 | LogP: 3.00

TPSA: 91.61

Patterns:

Lipinski HMW fragment

Detail

Select ID 776 DB fairmol

OHD_Leishmania_352

ID 776

Clc1ccc2c(NCCCCCCCCCCCCNc3cc[nH+]c4cc(Cl)ccc34)cc[nH+]c2c1

Formula: C30H38Cl2N4+2

MW: 525.57 | LogP: 8.35

TPSA: 52.34

Patterns:

Lipinski HMW fragment

Detail

Select ID 896 DB fairmol

TC322

ID 896

[H]/N=C(/CCc1ccc(O)c(O)c1)CC(=O)COC[C@]1(C)C[NH2+]c2c(C)cc(C)c(C)c2O1

Formula: C25H33N2O5+

MW: 441.55 | LogP: 3.00

TPSA: 116.45

Patterns:

Lipinski HMW fragment

Detail

Select ID 897 DB fairmol

OHD_TB2021_62

ID 897

NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(=[NH2+])Nc3ccc(C(F)(F)F)cc3)cc2)cc1

Formula: C26H29F3N4O2+2

MW: 486.54 | LogP: 2.42

TPSA: 107.69

Patterns:

Lipinski HMW fragment

Detail

Select ID 926 DB fairmol

OHD_TC1_109

ID 926

CCC(=O)CCCCC[C@@H](OCc1ccncc1)c1[nH]c(-c2cc3ccccc3s2)c[nH+]1

Formula: C26H30N3O2S+

MW: 448.61 | LogP: 6.29

TPSA: 69.12

Patterns:

Lipinski HMW fragment

Detail

Select ID 989 DB fairmol

NMT-TY0947

ID 989

CCCCCCSc1nc(=O)c(NS(=O)(=O)c2cccc([N+](=O)O)c2)c(N)[nH]1

Formula: C16H22N5O5S2+

MW: 428.52 | LogP: 2.62

TPSA: 158.25

Patterns:

Lipinski HMW fragment

Detail

Select ID 991 DB fairmol

OHD_TC1_111

ID 991

CCC(=O)CCCCC[C@H](NCc1ccncc1)c1[nH]c(-c2ccc3ccccc3c2)c[nH+]1

Formula: C28H33N4O+

MW: 441.60 | LogP: 5.80

TPSA: 71.92

Patterns:

Lipinski HMW fragment

Detail

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