Molecule Details

KEI-TRE-d5e2018a-9 View Submission
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
Molecular Properties
SMILES:
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
MW: 365.08
Fraction sp3: 0.25
HBA: 5
HBD: 1
Rotatable Bonds: 4
TPSA: 88.6
cLogP: 1.49
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z31792084
Enamine Extended REAL: s_22____57778____59194
Mcule: MCULE-5523527894
MolPort: MolPort-008-387-530

Activated haloaromatics

Hetero_hetero

O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br

KEI-TRE-d5e2018a-10
0.720

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1O

KEI-TRE-d5e2018a-61
0.701

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Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-13
0.692

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COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-53
0.667

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O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCOCC2)c1

KEI-TRE-d5e2018a-22
0.620

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O=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

KEI-TRE-d5e2018a-32
0.590

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O=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

MAR-TRE-3e4e6814-34
0.590

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COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)Nc2cccnc2)c1OC

MAR-TRE-2fd8122f-55
0.575

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Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

MAR-TRE-67513f76-51
0.566

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1

MAR-TRE-2fd8122f-15
0.554

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)cs1

KEI-TRE-d5e2018a-52
0.554

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O=C(Nc1cccnc1)c1csc(S(=O)(=O)N2CCOCC2)c1

MAR-TRE-2fd8122f-31
0.500

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Cc1sc(C(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-3e4e6814-92
0.489

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O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cncnc1

MAR-TRE-799db12b-34
0.448

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O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cccnc1

MAK-UNK-009ebe36-4
0.446

View
O=C(NCc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

MAR-TRE-fd17a9b8-62
0.443

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O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cccnc1

MAR-TRE-2fd8122f-94
0.440

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O=C(Nc1cccnc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1

KEI-TRE-d5e2018a-36
0.438

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COc1ccc(CC(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-2fd8122f-35
0.438

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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)Nc1cccnc1

SAD-SAT-135344c3-1
0.435

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N#Cc1ncc(N2CCCOCC2)cc1C(=O)Nc1cccnc1

JOH-UNI-abdb2f0c-2
0.423

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CN1CCN(S(=O)(=O)c2cccc(NC(=O)Nc3cccnc3)c2)CC1

MAK-UNK-009ebe36-2
0.418

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NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2C(=O)Nc2cccnc2)cc1

CHR-SOS-7098f804-15
0.416

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2cccnc2)CC1

MAR-TRE-d0525fbf-90
0.412

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl

MAR-TRE-2fd8122f-52
0.409

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Nc1nc(C(=O)Nc2cccnc2)nc(N2CCOCC2)n1

MAR-TRE-2fd8122f-89
0.407

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1

AHN-SAT-de2502ba-4
0.400

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1

MAR-TRE-6a44bbf2-100
0.400

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CC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3cccnc3)cc2)CC1

ALE-MCD-4ac17b19-1
0.400

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

KEI-TRE-d5e2018a-73
0.400

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O=C(Nc1cccnc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-11
0.390

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O=C(Nc1cccnc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-7
0.390

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1

MAR-TRE-2fd8122f-33
0.390

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Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-84
0.389

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O=C(Nc1cccnc1)C1CCCN(S(=O)(=O)c2cccnc2)C1

MAR-TRE-2fd8122f-13
0.389

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O=C(Nc1cccnc1)c1ccc(N2CCCOCC2)cn1

JOH-UNI-abdb2f0c-1
0.387

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1

MAR-TRE-04c86cea-17
0.387

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O=C1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccnc3)cc2)CCN1

MAR-TRE-2fd8122f-22
0.387

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(Cl)cc1Cl

MAR-TRE-2fd8122f-86
0.385

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O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1cncnc1

MAR-TRE-a9136c7b-65
0.385

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl

MAR-TRE-2fd8122f-85
0.383

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1

MAR-TRE-04c86cea-35
0.383

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O=C(NCc1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1cccnc1

MAK-UNK-009ebe36-7
0.381

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Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccnc3)c2)cc1Cl

MAR-TRE-2fd8122f-70
0.381

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CCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cncnc1

MAR-TRE-4f781e27-67
0.380

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Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cncnc1

MAR-TRE-8190bb11-100
0.380

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O=C(Nc1cccnc1)c1cc(Cl)ccc1-c1ccccc1

CHR-SOS-7098f804-14
0.379

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O=C(Nc1cccnc1)C(c1ccc(Cl)cc1Cl)N1CCOCC1

MAR-TRE-2fd8122f-88
0.379

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NS(=O)(=O)c1cccc(Oc2ccc(Cl)cc2C(=O)Nc2cccnc2)c1

CHR-SOS-7098f804-17
0.374

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl

AHN-SAT-de2502ba-16
0.372

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Cc1cc(C(=O)Nc2cccnc2)c(C)n1Cc1ccc(S(N)(=O)=O)cc1

MAR-TRE-2fd8122f-5
0.371

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CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3cccnc3)CC2)cc1

SAD-SAT-135344c3-5
0.368

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Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCl

AHN-SAT-de2502ba-9
0.368

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O=C(Nc1cccnc1)NC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1

MAK-UNK-009ebe36-6
0.366

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O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccnc1

SAD-SAT-135344c3-2
0.366

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O=C(Nc1cccnc1)c1cnc(C2CCOCC2)[nH]c1=O

MAR-TRE-2fd8122f-7
0.362

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O=C(CN(C(=O)Nc1cccnc1)c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

KAY-MCD-59dc2eb3-1
0.361

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O=C(Nc1cccnc1)C1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1

KEI-TRE-d5e2018a-79
0.361

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O=C(Nc1cccnc1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1

MAR-TRE-d0525fbf-14
0.361

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Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-95
0.360

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O=C(Nc1cccnc1)c1cc(Cl)ccc1Oc1ccccc1

CHR-SOS-7098f804-16
0.359

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CC(C)n1c(=O)n(CC(=O)Nc2cccnc2)c2cc(S(=O)(=O)N3CCCC3)ccc21

MAR-TRE-d0525fbf-45
0.358

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Cc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3cccnc3)CC2)cc1

MAK-UNK-009ebe36-3
0.358

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O=C(Nc1cccnc1)NC1CCN(S(=O)(=O)c2ccc(I)cc2)CC1

SAD-SAT-135344c3-4
0.358

View
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1cccnc1

MAK-UNK-009ebe36-5
0.357

View
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccnc3)C2)cc1

MAR-TRE-f6f5f473-23
0.354

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O=C(Nc1cccnc1)N(CN1CCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-1
0.354

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CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCC(C(=O)Nc4cccnc4)CC3)ccc21

MAR-TRE-74c6519b-66
0.352

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O=C(Nc1cccnc1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1

MAR-TRE-2fd8122f-65
0.351

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1

MAR-TRE-04c86cea-46
0.351

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O=C(C[C@@H]1COCCN1)Nc1ccc(C(=O)Nc2cccnc2)c(Cl)c1

MAR-TRE-d0525fbf-77
0.350

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O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21)Nc1cccnc1

MAR-TRE-3e4e6814-80
0.349

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O=C(Nc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1)c1cncnc1

MAR-TRE-a9136c7b-16
0.347

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O=C(Nc1cccnc1)N(CCN1CCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-6
0.347

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CNC(=O)CS(=O)(=O)c1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-58
0.344

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O=C(Nc1cccnc1)C(c1cc(Br)cs1)N1CCOCC1

MAR-TRE-2fd8122f-96
0.344

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CC(NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-4
0.343

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CC(=O)Nc2cccnc2)c1

SAD-SAT-f25ee457-3
0.343

View
O=C(Nc1cccnc1)N1CCNCC1

JOH-IMS-62aeb97d-4
0.341

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CN1CCN(C(=O)Nc2cccnc2)CC1

ALE-HEI-f28a35b5-16
0.341

View
O=C(Nc1cccnc1)C1=CS(=O)(=O)CCC1

JAN-GHE-4287bd1a-9
0.341

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O=C(Nc1cccnc1)c1cc(Cl)cc(-c2ccccc2)c1O

CHR-SOS-7098f804-13
0.341

View
CNC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-44
0.341

View
Cc1cc(C(=O)CCl)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1

TAT-ENA-80bfd3e5-27
0.340

View
O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1

KEI-TRE-d5e2018a-38
0.340

View
O=C(Nc1cccnc1)c1cccc(Cl)c1

CHR-SOS-7098f804-12
0.337

View
O=C(Nc1cccnc1)C1CC(O)CN1S(=O)(=O)c1ccc(F)cc1

MAR-TRE-2fd8122f-10
0.337

View
O=C(Nc1cccnc1)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(F)cc1

MAR-TRE-4b834d9a-42
0.337

View
CC(C)C(NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-1
0.337

View
O=C(Nc1cccnc1)N1CC[C@@H](Br)C1

JOH-IMS-62aeb97d-3
0.333

View
O=C(Nc1cccnc1)c1cc(C(=O)Nc2cccnc2)cc([N+](=O)[O-])c1

KEI-TRE-d5e2018a-90
0.333

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NC1(C(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)CCOCC1

MAR-TRE-4b834d9a-57
0.330

View
O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1

MAR-TRE-f6f5f473-79
0.330

View
O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)Nc1cccnc1

SAD-SAT-135344c3-3
0.330

View
CS(=O)(=O)N1CCC(CNC(=O)C(=O)Nc2cccnc2)CC1

MAR-TRE-7f7bb9f0-33
0.330

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COc1ccc(C2(C(=O)Nc3cccnc3)CCOCC2)cc1

MAR-TRE-b77b7921-85
0.330

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O=C(Nc1cccnc1)c1ccc(N2CCC(O)CC2)o1

ANT-DIA-3c79be55-5
0.330

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CS(=O)(=O)Cc1ccc(C(=O)Nc2cccnc2)o1

ANT-DIA-3c79be55-4
0.330

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O=C(CCl)N1CCN(S(=O)(=O)c2cccnc2)CC1

PEI-IMP-ca0b2813-1
0.329

View
O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NCC1CCCO1)c1cncnc1

MAR-TRE-a9136c7b-38
0.327

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Discussion:

Contributor: Keith Davies, Treweren Consultants - Mon, 18 May 2020 17:42:32 +0000