Molecule Details

BAR-COM-0f94fc3d-53 View Submission
CC(NC(=O)Nc1cccc(N2CCCCC2=O)c1)c1ccn[nH]1
Molecular Properties
SMILES:
CC(NC(=O)Nc1cccc(N2CCCCC2=O)c1)c1ccn[nH]1
MW: 327.17
Fraction sp3: 0.35
HBA: 3
HBD: 3
Rotatable Bonds: 4
TPSA: 90.12
cLogP: 2.81
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z1243866128
MolPort: MolPort-047-552-931
Order Status
Ordered: 2020-05-30
Synthesis Location: enamine
Shipped: 2020-06-24

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CNC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-16
0.500

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CCNC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-17
0.481

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CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-6435e6c2-4
0.468

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CC1CCCC(OCc2cccc(NC(=O)NC(C)c3ccn[nH]3)c2)C1

BAR-COM-4e090d3a-63
0.465

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O=C(NCCl)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-18
0.458

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CCC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-9
0.457

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NC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-15
0.443

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NC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-8
0.443

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C=CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-10dfa458-3
0.439

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N#CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-10dfa458-22
0.422

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

LON-WEI-8f408cad-1
0.422

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-10
0.422

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

AAR-POS-0daf6b7e-11
0.422

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CC(=O)N1CCN(C(C(=O)Nc2cccc(N3CCCC3=O)c2)c2cccs2)CC1

MAK-UNK-902cc841-3
0.398

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O=C(NCc1cccnn1)Nc1cccc(N2CCC2=O)c1

BAR-COM-4e090d3a-60
0.389

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O=C(CCl)Nc1ccccc1C(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-1e8f9e3c-4
0.374

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CN(c1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1)S(C)(=O)=O

MAK-UNK-1e8f9e3c-2
0.374

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CC(=O)N1CCN(C(C(=O)Nc2cccc(N3CCCC3=O)c2)c2ccsc2)CC1

MAK-UNK-902cc841-4
0.373

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CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-1e8f9e3c-1
0.371

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CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-6
0.371

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CC(C)(CNC(=O)CNc1cccc(N2CCCC2=O)c1)c1ccncc1

AAR-UNI-c25c2f1e-61
0.370

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CC(=O)Nc1cccc(N2CNCC2=O)c1

MAK-UNK-c8c8f7e2-13
0.369

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CC(=O)Nc1cccc(N2CNCC2=O)c1

MAK-UNK-7a704a63-3
0.369

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O=C(CCl)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-1e8f9e3c-3
0.361

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O=C(CCl)Nc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1

MAK-UNK-1e8f9e3c-5
0.361

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CC(=O)Nc1cccc(N2CCNC2=O)c1

MAK-UNK-c8c8f7e2-14
0.357

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CC(=O)Nc1cccc(N2CCNC2=O)c1

MAK-UNK-7a704a63-2
0.357

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CC(NC(=O)c1cncnc1)c1cccc(N2CCCC2=O)c1

MAR-TRE-799db12b-49
0.357

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CC(=O)Nc1cccc(N2CCCC2=S)c1

MAK-UNK-c8c8f7e2-30
0.357

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CS(=O)(=O)Nc1cccc(C(=O)OC(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-5
0.350

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COC(=O)c1cccc(NS(=O)(=O)C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-2
0.350

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CC(=O)Nc1cccc(N2CCC(C)C2=O)c1

MAK-UNK-c8c8f7e2-42
0.349

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O=C(NCc1cccc(N2CCCCC2=O)c1)c1cncnc1

MAR-TRE-9d18ae8c-65
0.343

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N#CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-10dfa458-25
0.343

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COC(=O)c1cccc(NS(=O)(=O)CC(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-1
0.340

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CC(=O)Nc1cccc(N2CC(C)CC2=O)c1

MAK-UNK-c8c8f7e2-43
0.337

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O=C(Cc1cccc(N2CCCC2=O)c1)Nc1cccnc1

MAR-TRE-2fd8122f-39
0.337

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CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-4
0.336

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COC(=O)c1cccc(NS(=O)(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-3
0.333

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C[C@@H](CNC(=O)Nc1cccc(NC(=O)C2CC2)c1)CN1CCCC1=O

AAR-UNI-c25c2f1e-93
0.330

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O=C(Nc1cccc(N2CCCNC2=O)c1)c1cncnc1

MAR-TRE-a9136c7b-57
0.330

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CC(=O)Nc1cc(N2CCCC2=O)ccc1C

MAK-UNK-c8c8f7e2-41
0.322

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CC(=O)Nc1cc(N2CCCC2=O)ccc1C

MAK-UNK-7a704a63-18
0.322

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CC(O)C(N)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-34
0.318

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N#CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-10dfa458-32
0.312

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COC(C)C(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-31
0.311

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CC(=O)Oc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-1
0.310

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CC(=O)Cc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-20
0.310

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CC(=O)C(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-6
0.308

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CC(=O)N(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-11
0.307

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CC(=O)N(Cl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-4
0.307

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CC(=O)Sc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-3
0.307

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CC(=O)N(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-2
0.307

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CC(=O)N(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-5
0.304

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CCC(N)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-33
0.303

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CC(=O)Nc1cc(N2CCCC2=O)ccn1

MAK-UNK-c8c8f7e2-12
0.303

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CC(=O)Nc1cc(N2CCCC2=O)ccn1

MAK-UNK-7a704a63-7
0.303

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-7a704a63-13
0.295

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CC(=O)Nc1ccnc(N2CCCC2=O)c1

MAK-UNK-7a704a63-5
0.295

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CC(=O)Nc1ccnc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-10
0.295

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-c8c8f7e2-26
0.295

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O=C(Nn1nnc2ccccc21)C(Cc1cccc(Cl)c1)c1ccc(N2CCCCC2=O)cc1

ALP-POS-a3de0cb1-13
0.294

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CC(=O)Nc1cncc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-11
0.292

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CC(=O)Nc1cncc(N2CCCC2=O)c1

MAK-UNK-7a704a63-6
0.292

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CC(=S)N(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-8
0.290

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COC(C)C(N)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-32
0.290

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CC(=O)Nc1cccc(N2CCCC2N)c1

MAK-UNK-c8c8f7e2-21
0.289

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CC(=O)Nc1cccc(N2C(=O)CCC2C)c1

MAK-UNK-c8c8f7e2-44
0.289

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CC(=O)N1CCN(C(O)c2cccs2)CC1c1cccc(N2CCCC2=O)c1

DOU-UNK-b5326f8f-9
0.288

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CC(=S)C(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-7
0.287

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CCc1cnc(-c2cnccc2C)cc1-c1cccc(N2CCCC2=O)c1

BEN-VAN-5787f7d3-11
0.287

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CS(=O)(=O)Nc1cccc(C(=O)Oc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-7
0.286

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O=C(NCc1cccc(N2CCCC2=O)c1)c1cncnc1

MAR-TRE-799db12b-69
0.284

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O=C(Nc1cccc(N2C(=O)CCNC2=O)c1)c1cncnc1

MAR-TRE-a9136c7b-42
0.283

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Cc1ccncc1NC(=O)CN1CCCCC1=O

BEN-DND-22e6b372-3
0.281

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CC(=O)Nc1cccc(N2CCCC2C)c1

MAK-UNK-7a704a63-12
0.281

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O=C(Nn1nnc2ccccc21)C(Cc1ccoc1)c1ccc(N2CCCCC2=O)cc1

ALP-POS-8ed8d9ec-8
0.280

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CC(=O)Nc1cccc(N2CCCC2OO)c1

MAK-UNK-c8c8f7e2-29
0.280

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CC(=O)Nc1cccc(N2CCC(O)C2)c1

MAK-UNK-c8c8f7e2-27
0.278

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CC(=O)Nc1ccc(C)c(N2CCCC2=O)c1

MAK-UNK-7a704a63-16
0.278

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CC(=O)Nc1ccc(C)c(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-39
0.278

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C[C@H](N)C(=O)Nc1ccc(N2CCCC2=O)cn1

MAR-TRE-67513f76-4
0.277

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CC(=O)Nc1cccc(N2CCCC2CO)c1

MAK-UNK-c8c8f7e2-25
0.277

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CC(=O)Nc1cccc(N2CCC(CCl)C2)c1

MAK-UNK-c8c8f7e2-23
0.277

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CSC1CCCN1c1cccc(NC(C)=O)c1

MAK-UNK-7a704a63-15
0.277

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O=C(CCl)Nc1ccc(C(=O)Oc2cccc(N3CCCC3=O)c2)cc1

MAK-UNK-1e8f9e3c-6
0.276

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O=C(Nc1ccc(N2CCCC2=O)cn1)C1CCNCC1

MAR-TRE-7f7bb9f0-54
0.276

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C[C@H]1C[C@H](C(=O)Nc2ccc(N3CCCC3=O)cn2)CCN1

MAR-TRE-7f7bb9f0-31
0.272

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COc1cc(NC(C)=O)cc(N2CCCC2=O)c1

MAK-UNK-7a704a63-23
0.272

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O=C(Cc1cncnc1)Nc1cccc(N2CCC2)c1

SAD-SAT-24589cd1-2
0.271

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C[C@H](CNC(=O)c1cccc(N2CCCC2=O)c1)CN(C)c1ccccc1

AAR-UNI-c25c2f1e-103
0.270

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CC(=O)Nc1cccc(N2C=CCC2=O)c1

MAK-UNK-7a704a63-1
0.270

View
CC(NC(=O)c1cncnc1)c1cccc(N2CCNC2=O)c1

MAR-TRE-799db12b-36
0.269

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COc1ccc(N2CCCC2=O)cc1NC(C)=O

MAK-UNK-7a704a63-24
0.269

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O=C1CC[C@@H](C(=O)Nc2cccc(Cl)c2)CN1

JAG-UCB-ef2c0e8e-10
0.269

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Cc1ccncc1-c1ccc(=O)n(-c2cccc(N3CCCC3=O)c2)c1

BEN-VAN-5787f7d3-10
0.269

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CC(=O)Nc1cc(O)cc(N2CCCC2=O)c1

MAK-UNK-7a704a63-20
0.267

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CC(=O)Nc1cc(C)cc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-40
0.267

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CC(=O)Nc1cc(C)cc(N2CCCC2=O)c1

MAK-UNK-7a704a63-17
0.267

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COC1CCCN1c1cccc(NC(C)=O)c1

MAK-UNK-c8c8f7e2-28
0.266

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Discussion:

Contributor: Bart Lenselink, CompChemist - Sat, 16 May 2020 13:14:00 +0000