Molecule Details

MAR-TRE-3e4e6814-9 View Submission
COc1ccc(NC(=O)CCc2ccc3c(c2)CN(C(=O)NC(C)C)CCO3)cn1
Molecular Properties
SMILES:
COc1ccc(NC(=O)CCc2ccc3c(c2)CN(C(=O)NC(C)C)CCO3)cn1
MW: 412.21
Fraction sp3: 0.41
HBA: 5
HBD: 2
Rotatable Bonds: 6
TPSA: 92.79
cLogP: 2.97
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-9776605703
MolPort: MolPort-044-353-315

COc1ccc(NC(=O)CCc2cc(OC)c(OC)c(OC)c2)cn1

MAR-TRE-4b834d9a-78
0.432

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COc1ccc(NC(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)cn1

MAR-TRE-d0525fbf-99
0.393

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COc1ccc(NC(=O)CCN2CCN(CC(=O)N(C)C)CC2)cn1

MAR-TRE-67513f76-24
0.382

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COc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cn1

MAR-TRE-b77b7921-18
0.359

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COc1ccc(CCC(=O)Nc2ccc(N)nc2)cc1OC

MAR-TRE-74c6519b-46
0.353

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COc1cc(CCC(=O)Nc2ccc(N)nc2)cc(OC)c1

MAR-TRE-3e4e6814-87
0.340

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

LON-WEI-120e5cf5-1
0.340

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

AAR-POS-f650c5f2-4
0.340

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

LON-WEI-120e5cf5-17
0.340

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

AAR-POS-5507155c-2
0.340

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COc1ccc(NC(=O)CCN2C(=O)c3ccncc3C2=O)cn1

MAR-TRE-67513f76-48
0.333

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COc1ccc(CCC(=O)Nc2ccc(-n3cc(Br)cn3)nc2)cc1OC

MAR-TRE-74c6519b-67
0.322

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COc1ccc(CCC(=O)Nc2ccc(-n3cc(Cl)cn3)nc2)cc1OC

MAR-TRE-74c6519b-82
0.322

View
O=C(Nc1cnnn1C1CC1)N1CCOc2ccc(F)cc2C1

JAG-UCB-c61058a9-24
0.321

View
COc1cc(CCC(=O)Nc2ccc(N)nc2)cc(OC)c1OC

MAR-TRE-3e4e6814-39
0.320

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

MAK-UNK-90d0606b-10
0.297

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COc1ccc(NC(=O)C[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)cn1

MAR-TRE-3e4e6814-74
0.293

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Nc1ccc(NC(=O)CC[S+]([O-])c2ccc3c(c2)OCCO3)cn1

MAR-TRE-d0525fbf-30
0.287

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COc1cc(CCC(=O)Nc2cccnc2)cc(OC)c1OC

MAR-TRE-3e4e6814-50
0.286

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CC(C)c1noc(CCC(=O)Nc2ccc(N)nc2)n1

MAR-TRE-7f7bb9f0-99
0.278

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Cc1noc(CCC(=O)Nc2ccc(N)nc2)n1

MAR-TRE-67513f76-44
0.276

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Cc1noc(C)c1CCC(=O)Nc1ccc(N)nc1

MAR-TRE-4b834d9a-89
0.276

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COc1ccc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cn1

MAR-TRE-b77b7921-15
0.276

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COc1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cn1

MAR-TRE-f6f5f473-4
0.265

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

MAR-TRE-f6f5f473-76
0.263

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Nc1ccc(NC(=O)CCN2CCCS2(=O)=O)cn1

MAR-TRE-9c797165-2
0.262

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

MAR-TRE-f6f5f473-39
0.259

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Nc1ccccc1CCC(=O)Nc1ccc(N2CCNC(=O)C2)nc1

MAR-TRE-b77b7921-9
0.258

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NS(=O)(=O)c1cccc(CCC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-4
0.255

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NC(=O)c1cccc(Cc2ccc(NC(=O)CN3CCCCC3)cn2)c1

MAR-TRE-04c86cea-34
0.252

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

MAR-TRE-2fd8122f-35
0.252

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COc1ccc(NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)cn1

ALP-POS-88a7a97e-41
0.252

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NC(=O)c1cccc(Cc2ccc(NC(=O)CN3CCOCC3)cn2)c1

MAR-TRE-3e4e6814-16
0.250

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CN1CCN(CC(=O)Nc2ccc(Cc3cccc(C(N)=O)c3)nc2)CC1

MAR-TRE-3e4e6814-22
0.248

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O=C(C[C@H](CN1CCOCC1)C(=O)O)Nc1ccc(Cl)nc1

MAR-TRE-9c797165-3
0.248

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

JUL-TUD-06b2044f-105
0.246

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CC(C)n1ncc2cc(NC(=O)C3COc4ccc(Cl)cc4C3)cnc21

UNK-UNK-2ede4078-71
0.246

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

MAR-TRE-4b834d9a-58
0.246

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Nc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CCC3)cn1

MAR-TRE-04c86cea-38
0.246

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Nc1ccc(NC(=O)CCCN2C(=O)CNC2=O)cn1

MAR-TRE-7f7bb9f0-45
0.245

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

MAR-TRE-67513f76-85
0.243

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COc1cc2ncn(CCCC(=O)Nc3cccnc3)c(=O)c2cc1OC

MAR-TRE-2fd8122f-100
0.242

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COc1cc(C2(C(=O)Nc3ccc(N)nc3)CCCC2)ccc1C

MAR-TRE-f6f5f473-69
0.241

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

MAR-TRE-3e4e6814-82
0.241

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CC(C)[C@@H](N)C(=O)NCC(=O)Nc1ccc(N2CCNC(=O)C2)nc1

MAR-TRE-7f7bb9f0-37
0.240

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O=C(CCc1nc(O)c2ccccc2n1)Nc1ccc(Cl)nc1

MAR-TRE-3e4e6814-31
0.239

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

MAR-TRE-67513f76-14
0.239

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CC(C)CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCCCC3)c2)nc1

MAR-TRE-f6f5f473-98
0.238

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

MAR-TRE-f6f5f473-87
0.237

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COc1ccc([C@@H](CC(=O)Nc2cccnc2)N2Cc3ccccc3C2=O)cc1OC

MAR-TRE-74c6519b-63
0.237

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CN1CCN([C@@H](CC(=O)Nc2cccnc2)C(=O)O)CC1

MAR-TRE-9c797165-52
0.236

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O=C(CCl)N1CCN(Cc2ccc3c(c2)CCO3)CC1

MAK-UNK-7c9d1431-18
0.236

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Nc1ccc(NC(=O)CCN2C(=O)CCC2=O)cn1

MAR-TRE-67513f76-99
0.236

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COc1cc2ncn(CCC(=O)Nc3cccnc3)c(=O)c2cc1OC

MAR-TRE-9c797165-95
0.236

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COc1ccc(NC(=O)c2cn(-c3ccccc3OC)c(=O)c3ccccc23)cn1

MAR-TRE-04c86cea-39
0.236

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COc1ccccc1C[C@@H](C)CC(=O)Nc1ccc(N)nc1

MAR-TRE-f6f5f473-73
0.235

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(OC)nc1)c1cccnc1

LON-WEI-adc59df6-37
0.234

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CC(C)NC(=O)N1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-1
0.234

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O=C1CN(c2ccc(NC(=O)CCC3CCNCC3)cn2)CCN1

MAR-TRE-74c6519b-90
0.233

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COc1cccc(C2(C(=O)Nc3ccc(N)nc3)CCCC2)c1

MAR-TRE-f6f5f473-91
0.233

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COc1ncc(NC(=O)CCC2CCNCC2)cc1C(N)=O

MAR-TRE-74c6519b-85
0.233

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

MAR-TRE-04c86cea-84
0.231

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Cc1ccncc1NC(=O)CCc1ccc(F)cc1

BEN-DND-93268d01-5
0.231

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1

MAR-TRE-74c6519b-56
0.231

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Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)Nc3cccnc3)nc21

MAR-TRE-2fd8122f-93
0.231

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COCC1(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)CCNCC1

MAR-TRE-67513f76-12
0.231

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Cc1sc2[nH]c(CCC(=O)Nc3ccc(N)nc3)nc(=O)c2c1C

MAR-TRE-74c6519b-12
0.231

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1

KEI-TRE-d5e2018a-88
0.231

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COC(=O)c1cc(/C=c2\s/c(=C(/C#N)C(=O)NC(C)C)n(-c3ccc(OC)nc3)c2=O)oc1C

UNK-UNK-2ede4078-103
0.231

View
CO[C@@]1(C(=O)Nc2cnc(C)c3c2CCN(C)C3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-7
0.231

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O=C(CCCC(=O)N1CCC(c2noc3ccc(F)cc23)CC1)Nc1cccnc1

MAR-TRE-fd17a9b8-76
0.231

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O=C(CCCC(=O)N1CCC(c2noc3ccc(F)cc23)CC1)Nc1cccnc1

KEI-TRE-d5e2018a-96
0.231

View
COc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-42
0.230

View
Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(C)CC2)c1

DAR-DIA-0cde14eb-16
0.230

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O=C(c1cncc2ccccc12)N1CCOc2ccc(Cl)cc2C1

VLA-UNK-58704097-1
0.230

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NS(=O)(=O)c1ccc2c(c1)CCCCN2CC(=O)Nc1cccnc1

TAM-UNI-c140e31a-14
0.230

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Cc1ccc(CCC(=O)NC2CCOc3cc(Cl)c(Cl)cc32)cn1

JUL-TUD-06b2044f-140
0.230

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(F)cc2)cc1

KEI-TRE-d5e2018a-95
0.230

View
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(F)cc2)cc1

MAR-TRE-d0525fbf-92
0.230

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COCC(=O)N[C@@H](C(=O)Nc1ccc(N)nc1)C(C)C

MAR-TRE-67513f76-47
0.229

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COc1ccc(CCN2CC(C(=O)Nc3cccnc3)CC2=O)cc1OC

MAR-TRE-2fd8122f-74
0.228

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Cc1nn(C)c2ncc(NC(=O)C3Cc4cc(Cl)ccc4O3)cc12

UNK-UNK-2ede4078-73
0.228

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CC(C)N(C)C(=O)[C@H]1CCN(C(=O)CCl)[C@H](CC(=O)Nc2cccnc2)C1

THO-SYG-f9b2970d-5
0.228

View
O=C(Cn1ccc2c(cnc3ccnn32)c1=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-50
0.228

View
Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2

BAR-COM-0f94fc3d-28
0.227

View
O=C(c1ncoc1C1CC1)N1CCOc2cc(F)ccc2C1

JAG-UCB-c61058a9-10
0.227

View
O=C(CCc1nc2ncc(Br)cc2[nH]1)Nc1cccnc1

MAR-TRE-67513f76-97
0.227

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CC(C)(C)C(=O)NCCC(=O)Nc1ccc(N)nc1

MAR-TRE-9c797165-70
0.226

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O=C(NCCc1ccc2c(c1)CCO2)NCc1cccc(N2C(=O)NC3(CCCC3)C2=O)c1

IAN-BAS-9ef79f6c-1
0.226

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Nc1ccc(NC(=O)CCN2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cn1

MAR-TRE-7f7bb9f0-14
0.226

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O=C(COCC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1cccnc1

MAR-TRE-d0525fbf-84
0.226

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O=C(NC[C@H](O)c1ccc2c(c1)CCO2)C(=O)Nc1cccnc1

MAR-TRE-3e4e6814-56
0.226

View
Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-83
0.225

View
Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-13
0.225

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

MAR-TRE-74c6519b-69
0.225

View
O=C(CCN1Cc2ccccc2C1=O)Nc1cccnc1

MAR-TRE-74c6519b-42
0.224

View
Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-17
0.224

View
Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(F)CC2)c1

DAR-DIA-0cde14eb-18
0.224

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Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.223

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COc1ncc(NC(=O)C2(N)CCOCC2)cc1C(N)=O

MAR-TRE-9c797165-41
0.223

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 30 Jun 2020 13:44:19 +0000