Molecule Details

MAR-TRE-4b834d9a-48 View Submission
O=C(Nc1ccc(NC(=O)[C@@H]2CNCCO2)cn1)C1CC1
Molecular Properties
SMILES:
O=C(Nc1ccc(NC(=O)[C@@H]2CNCCO2)cn1)C1CC1
MW: 290.14
Fraction sp3: 0.5
HBA: 5
HBD: 3
Rotatable Bonds: 4
TPSA: 92.35
cLogP: 0.36
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Nc1ccc(NC(=O)[C@H]2CCCNC2)cn1)C1CC1

MAR-TRE-04c86cea-48
0.600

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O=C(Nc1ccc(NC(=O)C2CC2)nc1)C1CCNCC1

MAR-TRE-4b834d9a-56
0.597

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C[C@@H]1OCCN[C@@H]1C(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-d0525fbf-63
0.571

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O=C(Nc1ccc(NC(=O)[C@@H]2COCCN2)cn1)C1CC1

MAR-TRE-4b834d9a-100
0.543

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C[C@H]1C[C@H](C(=O)Nc2ccc(NC(=O)C3CC3)nc2)CCN1

MAR-TRE-d0525fbf-53
0.529

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O=C(Nc1ccc(NC(=O)[C@@H]2CCCCN2)cn1)C1CC1

MAR-TRE-04c86cea-85
0.522

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N[C@H]1CCC[C@H](C(=O)Nc2ccc(NC(=O)C3CC3)nc2)C1

MAR-TRE-f6f5f473-81
0.500

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C[C@@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)C1CCNCC1

MAR-TRE-f6f5f473-37
0.461

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O=C(CNCC1CC1)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-04c86cea-84
0.444

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O=C(C[C@@H]1CSCCN1)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-b77b7921-75
0.430

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Cc1ccc([C@H](N)C(=O)Nc2ccc(NC(=O)C3CC3)nc2)cc1

MAR-TRE-f6f5f473-63
0.427

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N[C@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)c1ccccc1

MAR-TRE-04c86cea-19
0.410

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N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-f6f5f473-80
0.410

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Nc1ccccc1CCC(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-f6f5f473-39
0.400

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O=C(Nc1cccnc1-n1cncn1)[C@@H]1CNCCO1

MAR-TRE-7f7bb9f0-69
0.381

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Nc1ccc(NC(=O)C2CCOCC2)cn1

MAR-TRE-67513f76-75
0.361

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

MAR-TRE-7f7bb9f0-54
0.346

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Nc1ccc(NC(=O)[C@@H]2CNC(=O)C2)cn1

MAR-TRE-9c797165-44
0.338

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CNc1ccc(NC(=O)[C@@H]2CCCO[C@@H]2c2ccccc2)cn1

MAR-TRE-04c86cea-79
0.322

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COc1ncc(NC(=O)[C@H]2CCNC2)cc1C(N)=O

MAR-TRE-9c797165-75
0.317

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Cc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-1
0.316

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CCc1ccccc1NC(=O)COc1ccc(NC(=O)C2CC2)cn1

MAR-TRE-f6f5f473-87
0.315

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

AAR-POS-f650c5f2-4
0.313

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

AAR-POS-5507155c-2
0.313

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

LON-WEI-120e5cf5-17
0.313

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

LON-WEI-120e5cf5-1
0.313

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

MAR-TRE-7f7bb9f0-31
0.307

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CCCCNC(=O)C1CCN(c2ccc(NC(=O)[C@@H]3CCCO3)cn2)CC1

MAR-TRE-d0525fbf-87
0.305

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COc1ncc(NC(=O)C2CCNCC2)cc1C(N)=O

MAR-TRE-67513f76-17
0.305

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CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-96
0.304

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O=C(CN1CCC(C(=O)Nc2ccc(Cl)nc2)CC1)Nc1ccc(F)cc1

MAR-TRE-7f7bb9f0-26
0.303

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CCN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

MAR-TRE-7f7bb9f0-86
0.296

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CCc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-2
0.293

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CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cn1

MAR-TRE-9c797165-86
0.289

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COc1ncc(NC(=O)[C@@H]2CCN[C@@H](C)C2)cc1C(N)=O

MAR-TRE-67513f76-57
0.287

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NC(=O)c1ccc(NC(=O)[C@@H]2CCCO2)cc1

AAR-POS-0daf6b7e-41
0.284

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O=C(Nc1ccc(CO)cc1)C1CCCO1

KEN-ILL-f8fa3277-2
0.280

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CN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

MAR-TRE-9c797165-77
0.275

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CCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-9c797165-4
0.274

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CS(=O)(=O)c1ccc(NC(=O)CC[C@H]2CCNC2)cn1

MAR-TRE-74c6519b-69
0.274

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NC[C@H]1CC[C@@H](C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)O1

MAR-TRE-67513f76-84
0.274

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COc1ncc(NC(=O)[C@H]2NCCO[C@H]2C)cc1C(N)=O

MAR-TRE-7f7bb9f0-62
0.273

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O=C1NC(=O)C2(CCC(C(=O)Nc3cccnc3)CC2)N1

MAR-TRE-2fd8122f-18
0.271

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Nc1ccc(NC(=O)[C@@H]2CCCO[C@@H]2c2ccccc2)cn1

MAR-TRE-f6f5f473-74
0.270

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O=C(CCCSc1ccc(NC(=O)C2CC2)nn1)Nc1cccnc1

MAR-TRE-04c86cea-31
0.269

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CN(C)CC(=O)Nc1ccc(OC2CCNCC2)nc1

MAR-TRE-67513f76-85
0.267

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CCCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-3e4e6814-58
0.267

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O=C1CN(c2ccc(NC(=O)[C@@H]3CCCN3)cn2)CCN1

MAR-TRE-9c797165-13
0.267

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CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-9c797165-84
0.265

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O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1

MAR-TRE-2fd8122f-27
0.263

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O=C(Nc1ccccc1)C1CCN(C(=O)C2CO2)CC1

JAG-SYN-9c2cd0bd-7
0.263

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Cc1ccc([C@H]2OCCC[C@H]2C(=O)Nc2ccc(N)nc2)cc1

MAR-TRE-f6f5f473-9
0.261

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COCCN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

MAR-TRE-7f7bb9f0-67
0.256

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Nc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cn1

MAR-TRE-67513f76-3
0.253

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CCCCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-74c6519b-50
0.253

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O=C(NS(=O)(=O)c1ccc(NC(=O)C2CCNCC2)cc1)c1cncnc1

MAR-TRE-a9136c7b-99
0.253

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O=C1CN(c2ccc(NC(=O)[C@@H]3COCCN3)cn2)CCN1

MAR-TRE-9c797165-37
0.253

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Cc1ncc(-c2ccc(NC(=O)C3CCCCC(=O)N3)cc2)o1

COM-UCB-1ef4e90e-5
0.250

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CCCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-3e4e6814-96
0.250

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CC(C)CC(=O)Nc1ccc(N2CCC(C(=O)NC3CCCCC3)CC2)nc1

MAR-TRE-f6f5f473-76
0.250

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O=C(NCc1cccc(NC(=O)C2CCCO2)c1)c1cncnc1

MAR-TRE-799db12b-4
0.250

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C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(N)nc1)CS2

MAR-TRE-67513f76-31
0.250

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O=C(NS(=O)(=O)c1ccccc1NC(=O)C1CC1)c1cncnc1

MAR-TRE-9d18ae8c-70
0.250

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CS(=O)(=O)c1ccc(NC(=O)C[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-90
0.247

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N#Cc1ccc(Nc2ccc(NC(=O)Nc3ccccc3)cn2)nc1

MAK-UNK-30aad1f1-17
0.247

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Nc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cn1

MAR-TRE-7f7bb9f0-13
0.245

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Cc1noc2ncc(NC(=O)[C@@H]3CCCN3)cc12

MAR-TRE-67513f76-95
0.244

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Nc1ccc(F)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-4
0.244

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O=C(Nc1ccc(F)nc1)C1CCN(C(=O)CC2CCOc3cc(Cl)c(Cl)cc32)C1

JUL-TUD-06b2044f-105
0.243

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Nc1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cn1

MAR-TRE-74c6519b-24
0.242

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COc1ncc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1C(N)=O

MAR-TRE-67513f76-83
0.242

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O=C1CC(C(=O)Nc2cccnc2)NC(=O)N1

MAR-TRE-2fd8122f-81
0.241

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O=C(O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)Nc1cccnc1

MAR-TRE-9c797165-80
0.241

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.241

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COc1cc(OC)cc(N2C[C@H](C(=O)Nc3ccc(N)nc3)CC2=O)c1

MAR-TRE-7f7bb9f0-21
0.239

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O=C(Nc1ccccc1)C1CCN(C(=O)C2OC2c2cccnc2)CC1

BEN-DND-031a96cc-3
0.239

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C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(N)nc1)C2=O

MAR-TRE-04c86cea-62
0.237

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C[C@@H]1OCCN[C@@H]1C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C

MAR-TRE-67513f76-41
0.237

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Nc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)cn1

MAR-TRE-3e4e6814-23
0.237

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Cc1noc2ncc(NC(=O)CC[C@H]3CCNC3)cc12

MAR-TRE-74c6519b-49
0.237

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C[C@@H]1OCCN[C@@H]1C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-9c797165-38
0.237

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Cc1nn(-c2ccc(NC(=O)[C@@H]3CCC(=O)N3)cn2)c(C)c1Cl

MAR-TRE-9c797165-79
0.237

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COc1ccc(NC(=O)C2CC3CC2CN3C(=O)CCl)cn1

MAK-UNK-90d0606b-10
0.237

View
CCNC(=O)Nc1ccc(OCC(=O)NC2CCCC2)nc1

MAR-TRE-3e4e6814-82
0.236

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COc1ncc(NC(=O)[C@@H]2CCCCN2)cc1C(N)=O

MAR-TRE-3e4e6814-52
0.236

View
O=C(Nc1cccnc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-11
0.235

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COc1ncc(NC(=O)[C@@H]2COCCN2)cc1C(N)=O

MAR-TRE-9c797165-20
0.233

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C[C@H]1CC[C@@H](CCC(=O)Nc2ccc(N)nc2)O1

MAR-TRE-67513f76-14
0.233

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CN(C)c1cnc(NC2CCNCC2C(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-73
0.232

View
Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)Nc2ccc(N)nc2)cc1

MAR-TRE-74c6519b-29
0.232

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

MAR-TRE-04c86cea-35
0.232

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COc1ccc(CCN2C[C@H](C(=O)Nc3ccc(N)nc3)CC2=O)cc1OC

MAR-TRE-4b834d9a-58
0.231

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O=C(NCc1cccc(NC(=O)C2CCCCC2)c1)NC1CCCCC1

AAR-UNI-c25c2f1e-3
0.231

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

MAR-TRE-d0525fbf-90
0.230

View
O=C(Cc1cncnc1)NC(=O)C1CC1

MAK-UNK-748f8b7a-14
0.230

View
Nc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)cn1

MAR-TRE-4b834d9a-65
0.229

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Nc1ccc(NC(=O)c2cnn(CC(=O)NC3CCCCC3)c2)cn1

MAR-TRE-74c6519b-48
0.229

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O=C1CC(c2ccc(NC(=O)c3cncnc3)cc2)NC(=O)N1

MAR-TRE-66ac689e-2
0.227

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NC1(C(=O)Nc2ccc(N3CCOCC3)nc2)CC1

MAR-TRE-9c797165-69
0.226

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O=C1NC(=O)C(c2ccc(NC(=O)c3cncnc3)cc2)N1

MAR-TRE-8190bb11-65
0.226

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 30 Jun 2020 13:19:33 +0000