Molecule Details

MAR-TRE-36bf7dba-27 View Submission
CC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1
Molecular Properties
SMILES:
CC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1
MW: 419.11
Fraction sp3: 0.35
HBA: 5
HBD: 2
Rotatable Bonds: 8
TPSA: 84.08
cLogP: 4.04
Covalent Warhead: ✗
Covalent Fragment: ✗

Carboxylic acid esters

Filter6_benzyl_halide

Ester

Long aliphatic chain

Alkyl Halide

CC(C)C(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-26
0.753

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CCC(C)C(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-21
0.719

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O=C(O)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O

MAR-UCB-195bc32d-9
0.494

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O=C(Cc1c[nH]c2ccc(O)cc12)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-75
0.453

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CCCC(NC(=O)C(C)N)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-56
0.418

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CC(N)C(=O)NC(C)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-36
0.409

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O=C(O)CNC(=O)Cc1c[nH]c2ccccc12

MAR-UCB-195bc32d-22
0.386

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O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1

CUN-WAB-25b584ee-2
0.382

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CC(C(=O)O)C(C)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-90
0.379

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O=C(O)C(C(=O)Oc1csc(CCl)n1)c1ccccc1

MAR-TRE-36bf7dba-30
0.370

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COc1cccc(CC(=O)Oc2csc(CCl)n2)c1

MAR-TRE-36bf7dba-54
0.361

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NC(CC(C(=O)O)C(=O)Oc1csc(CCl)n1)C(=O)O

MAR-TRE-36bf7dba-23
0.356

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NCC(=O)NC(CCC(=O)Oc1csc(CCl)n1)C(=O)O

MAR-TRE-36bf7dba-76
0.351

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COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-69
0.350

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Cc1cccc(C(=O)NCCNC(=O)Cc2c[nH]c3ccccc23)c1

AAR-UNI-c25c2f1e-29
0.350

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CC(=O)NCCc1c[nH]c2ccccc12

SAN-PRS-3c4a6997-2
0.344

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CCCCC(C(=O)O)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-67
0.344

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CC(C)C(C(=O)O)N(C(=O)Cc1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-85681e92-53
0.340

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COc1ccc(N(Cc2ccccc2)C(=O)Cc2c[nH]c3ccccc23)cc1

ALP-POS-a3de0cb1-15
0.340

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NCCOCCC(N)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-14
0.337

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O=C(O)CC(C(=O)Oc1csc(CCl)n1)C1CCCCC1

MAR-TRE-36bf7dba-68
0.337

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COc1ccc(CC(=O)Oc2csc(CCl)n2)cc1OC

MAR-TRE-36bf7dba-44
0.333

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CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1

NIC-BIO-3276ca7f-7
0.333

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CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN(N)Cc1ccccc1)C(=O)O

YIA-UNI-71f25a82-2
0.333

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O=C(O)C(C(=O)Oc1csc(CCl)n1)c1ccsc1

MAR-TRE-36bf7dba-37
0.333

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CC(C(=O)O)N(C(=O)Cc1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-85681e92-68
0.333

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O=C(CCc1nc2ccccc2[nH]1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-66
0.330

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CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC#CBr

NIC-BIO-3276ca7f-2
0.330

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NC(CSCC(N)C(=O)Oc1csc(CCl)n1)C(=O)O

MAR-TRE-36bf7dba-1
0.330

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NC(CO)Cc1c[nH]c2ccccc12

MAR-UCB-195bc32d-18
0.330

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CCC(C)C(C(=O)O)N(C(=O)Cc1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-85681e92-69
0.327

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COc1cc(CC(=O)Oc2csc(CCl)n2)ccc1O

MAR-TRE-36bf7dba-52
0.327

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CCN(Cc1ccc(OC)c(F)c1)C(=O)C(Cc1c[nH]c2ccccc12)NC(C)=O

NJA-MAN-b9fb953f-5
0.325

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COc1ccc(N(Cc2ccoc2)C(=O)Cc2c[nH]c3ccccc23)cc1

ALP-POS-8ed8d9ec-2
0.324

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Cn1cncc1CC(N)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-47
0.323

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O=C(O)CNCCNCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-31
0.323

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COC(=O)C(Cc1c[nH]c2ccccc12)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-9
0.321

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CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-6
0.321

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Cc1ccc([C@@H](CNC(=O)Cc2c[nH]c3ccccc23)N2CCOCC2)cc1

AAR-UNI-c25c2f1e-34
0.319

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O=C(Cc1csc(-c2ccccc2F)n1)NCCc1c[nH]c2ccccc12

MAR-TRE-fd17a9b8-18
0.319

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Cn1ccn(C(Cc2c[nH]c3ccccc23)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-5
0.317

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O=C(Cc1cccc(O)c1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-74
0.316

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CC(N)C(Oc1csc(CCl)n1)c1ccc(O)c(O)c1

MAR-TRE-36bf7dba-93
0.316

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O=C(O)CNCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-97
0.315

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CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccnc1

MAR-TRE-74c6519b-79
0.315

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CN(c1cncnc1)C(Cc1c[nH]c2ccccc12)C(=O)O

MAR-TRE-85681e92-33
0.314

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O=C(Oc1csc(CCl)n1)C1Cc2ccccc2CN1

MAR-TRE-36bf7dba-63
0.314

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O=C(Cc1ccc(O)c(Cl)c1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-84
0.313

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CC(C)n1ncc2cc(NC(=O)CCc3c[nH]c4ccccc34)cnc21

MAR-TRE-b77b7921-67
0.310

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O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ncccn1

MAR-TRE-f5c2d31c-47
0.310

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CN(C)C/C=C/C(=O)NCc1c[nH]c2ccccc12

ANT-OPE-ab37bd51-2
0.307

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CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(N)=O

SAL-INS-68b48d12-8
0.306

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CC(=O)CC(=O)CCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-51
0.305

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O=C(O)CC(=O)CC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-91
0.304

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NC(C(=O)O)C(Oc1csc(CCl)n1)c1ccc(O)c(O)c1

MAR-TRE-36bf7dba-78
0.304

View
CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O

SAL-INS-68b48d12-10
0.303

View
NC(=O)CN(CC(=O)O)CC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-41
0.302

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CC(CNC(=O)C(C)Cc1c[nH]c2ccccc12)Cc1ccccc1

CUN-WAB-25b584ee-1
0.302

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C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1nnc2ccccn12

AAR-UNI-c25c2f1e-26
0.302

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CC(C)NCC(Oc1csc(CCl)n1)c1ccc(O)c(O)c1

MAR-TRE-36bf7dba-65
0.301

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COc1ccc(C2C(O)C(c3c[nH]c4ccccc34)=NN2C(=O)CCl)cc1

TAT-ENA-80bfd3e5-16
0.301

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N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)O

SAL-INS-68b48d12-7
0.301

View
N[C@H](Cc1c[nH]c2ccccc12)C(=O)NN(Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O

YIA-UNI-71f25a82-1
0.299

View
NC(CSCC(=O)Oc1csc(CCl)n1)C(=O)O

MAR-TRE-36bf7dba-22
0.299

View
O=C(Cc1ccc2c(c1)OCO2)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-42
0.295

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Cc3c[nH]c4ccccc34)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-49
0.295

View
O=C(O)CCC(=O)CC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-53
0.295

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CN(CC(=O)O)CC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-89
0.295

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CNCC(Oc1csc(CCl)n1)c1ccc(O)c(O)c1

MAR-TRE-36bf7dba-88
0.294

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O=C(O)C(CCN1C(=O)c2ccccc2C1=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-35
0.294

View
CCCCOC(=O)CCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-95
0.293

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CN(C)CCc1c[nH]c2ccccc12

JOH-MSK-a63bdd1d-10
0.292

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O=C(O)CN(CC(=O)O)CC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-43
0.290

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CC(=O)OCC(COC(C)=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-48
0.290

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O=C(O)COCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-99
0.290

View
O=C(O)CCSCCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-87
0.289

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O=C(O)CSCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-9
0.287

View
O=C(O)CC(C(=O)O)C(Oc1csc(CCl)n1)C(=O)O

MAR-TRE-36bf7dba-69
0.287

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CC(CC(=O)O)NC(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-9
0.287

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O=C(CCc1ccco1)NCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-82
0.287

View
O=C(CSc1ncccn1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-28
0.286

View
CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O

SAL-INS-68b48d12-6
0.283

View
CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1

AAR-UNI-c25c2f1e-73
0.282

View
O=C(O)CCCC(=O)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-4
0.281

View
CNCC(Oc1csc(CCl)n1)c1ccc(O)c(OC)c1

MAR-TRE-36bf7dba-92
0.280

View
O=C(CSc1ccncc1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-40
0.280

View
CC(C)Cn1cc(NC(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O

LON-WEI-5e7d1b3e-20
0.280

View
CC(C)Cn1cc(NC(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O

LON-WEI-4d77710c-20
0.280

View
CCC1NCCC(CN)C1NC(=O)CCc1c[nH]c2ccccc12

FEL-WAB-fb168420-3
0.278

View
Cc1ccc(S(=O)(=O)NC(=O)NCCc2c[nH]c3ccccc23)cc1

MAR-TRE-fd17a9b8-35
0.278

View
O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCCc1c[nH]c2ccccc12

MAR-TRE-fd17a9b8-10
0.277

View
N=C(N)NCCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)O

SAL-INS-68b48d12-9
0.276

View
O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1-n1cccn1

AAR-UNI-c25c2f1e-72
0.276

View
CC(Cc1c[nH]c2ccccc12)C(=O)NCC(C)C(Cc1ccccc1)c1ccccc1

SUN-WAB-e274cdaf-1
0.276

View
NCC(CCC(N)C(=O)O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-34
0.276

View
O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)Cc3c[nH]c4ccccc34)cc2F)CC1

NIM-UNI-310206f0-31
0.274

View
CC(Oc1csc(CCl)n1)c1ccncc1

MAR-TRE-36bf7dba-79
0.274

View
O=C(COc1csc(CCl)n1)C(O)C(O)CO

MAR-TRE-36bf7dba-12
0.271

View
O=S(=O)(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(F)cc1F

WIL-UNI-1faa9b10-29
0.270

View
COCCN1C(=O)[C@@H]2C(Cc3c[nH]c4ccccc34)NC3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O

AAR-POS-fca48359-10
0.267

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sun, 02 Aug 2020 13:33:28 +0000