Molecule Details

MAR-TRE-e86a56b5-19 View Submission
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1
Molecular Properties
SMILES:
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1
MW: 278.13
Fraction sp3: 0.43
HBA: 4
HBD: 4
Rotatable Bonds: 5
TPSA: 98.66
cLogP: 0.26
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7619521561
MolPort: MolPort-012-238-213

NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1

MAR-TRE-e86a56b5-36
0.746

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-fffca54f-96
0.500

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-63
0.500

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NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-62
0.475

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O=C(CCl)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-45
0.475

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C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-47
0.460

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O=C(O)[C@@H](Cc1ccc(O)cc1)N[C@@H]1CCS(=O)(=O)C1

MAR-TRE-e86a56b5-28
0.449

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O=C(NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1)C1CCCN1

MAR-SOS-c7881798-3
0.440

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O=C(NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1)C1CCCN1

MAR-SOS-82e3a7c7-2
0.440

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CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-31
0.439

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O=C(N[C@H](Cc1ccc(O)cc1)C(=O)O)c1ccco1

MAR-TRE-e86a56b5-67
0.426

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O=C(Nc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-66
0.420

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COc1ccc(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)cc1

MAR-TRE-e86a56b5-46
0.408

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O=C(O)C(Cc1ccc(O)cc1)Nc1cncnc1

MAR-TRE-85681e92-70
0.397

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

MAR-TRE-e86a56b5-58
0.375

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NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

MAR-TRE-e86a56b5-56
0.364

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Cn1ccn(CC(=O)NC(Cc2ccc(O)cc2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-25
0.354

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NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1

MAR-TRE-e86a56b5-69
0.352

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O=C(O)[C@H](Cc1ccc(O)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O

MAR-TRE-e86a56b5-15
0.347

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC1CCN(C)CC1

NIC-BIO-a68395b7-1
0.346

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(Br)cc1

NIC-BIO-a68395b7-5
0.342

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

AAR-POS-d2a4d1df-16
0.333

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(C#N)cc1

NIC-BIO-a68395b7-2
0.329

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COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1

MAR-TRE-e86a56b5-55
0.329

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COC(=O)C(Cc1ccc(O)cc1)Nc1cncnc1

MAR-TRE-85681e92-51
0.329

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

MAR-TRE-e86a56b5-98
0.329

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C)CN1CCCC1

VOL-CHA-d666e5ae-4
0.325

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(Cl)cc1

NIC-BIO-a68395b7-3
0.325

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N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O

MAR-TRE-e86a56b5-99
0.324

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COc1ccc(C[C@H](NC(C)=O)C(=O)O)cc1

MAR-TRE-e86a56b5-64
0.324

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CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-81
0.319

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C[C@@](O)(C#Cc1ccccc1)CN[C@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-97
0.313

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)NOCC(F)(F)C(F)F

VOL-CHA-d666e5ae-2
0.312

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COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccco1

MAR-TRE-e86a56b5-73
0.312

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C[C@@H]1CC(=O)N([C@H](Cc2ccc(O)cc2)C(=O)O)C1=O

MAR-TRE-e86a56b5-21
0.311

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1cccc(Cl)c1

NIC-BIO-a68395b7-4
0.305

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O=C(Nc1cc(Br)cnc1O)[C@@H]1CCCN1

MAR-TRE-67513f76-46
0.299

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

MAR-TRE-67513f76-96
0.295

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(C#N)c1

TRY-UNI-9f475305-10
0.294

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(Cl)c1

TRY-UNI-9f475305-11
0.293

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)N(C)c1nccs1

VOL-CHA-d666e5ae-3
0.293

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O=C(O)[C@@H](Cc1ccc(O)cc1)n1cnnn1

MAR-TRE-e86a56b5-39
0.292

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CC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O

MAR-TRE-e86a56b5-49
0.290

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O=C(O)[C@@H](Cc1ccc(O)cc1)N1C(=O)CSC1=S

MAR-TRE-e86a56b5-37
0.289

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C=C(CC)COC(=O)C(Cc1ccc(O)cc1)NC(=O)CC(C)C

VOL-CHA-d666e5ae-1
0.289

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CS(=O)(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-10
0.289

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O=C(O)[C@@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-11
0.288

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCN1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-1
0.287

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C#CBr)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-7
0.287

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CC(=O)N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)O

MAR-TRE-e86a56b5-90
0.286

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-2
0.284

View
CS(=O)(=O)NCCc1ccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)NCC#CBr)cc1

MAK-UNK-c44f4be0-14
0.283

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O=C(NCCc1c[nH]c2ccc(F)cc12)[C@@H]1CCCN1

NAU-LAT-81109c57-2
0.281

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

MAR-TRE-67513f76-95
0.280

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Nc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-74
0.280

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(c1ccccc1)N1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-3
0.280

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O=C(O)CCc1ccc(O)cc1

MAR-TRE-ebcc4ad6-35
0.279

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CC(C)C(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

SHA-THE-408e7524-23
0.278

View
O=C(NCC#CBr)C(Cc1ccc(O)cc1)NC(=O)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-9
0.277

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O=C(O)[C@H](Cc1ccc(O)cc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O

MAR-TRE-e86a56b5-6
0.276

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NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-c7881798-11
0.276

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NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-82e3a7c7-10
0.276

View
O=C(NC(Cc1cc(I)c(O)c(I)c1)C(=O)O)c1cncnc1

MAR-TRE-4f781e27-24
0.275

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CN1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-10799360-26
0.272

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O=C(O)[C@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O

MAR-TRE-e86a56b5-5
0.272

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Cn1c(=O)c2cc(NC(=O)[C@@H]3CCCN3)cnc2n(C)c1=O

MAR-TRE-7f7bb9f0-4
0.270

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Cn1ccn(C(Cc2ccc(O)cc2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-40
0.269

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CC(=O)N[C@H](Cc1ccc2c(c1)OCO2)C(=O)O

MAR-TRE-e86a56b5-54
0.269

View
O=C(NC(Cc1ccc2c(c1)OCCCO2)C(=O)O)c1cncnc1

MAR-TRE-66ac689e-19
0.267

View
CC(=O)NC(Cc1ccc(O)cc1)c1nnc(C(C)C)o1

VOL-CHA-d666e5ae-5
0.266

View
O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1

MAR-TRE-e86a56b5-65
0.266

View
O=C(CS(=O)(=O)NCCc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-8
0.265

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CN1CCN(C(=O)CCl)CC1)c1ccccc1

NIM-UNI-ed9fc491-4
0.263

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NC(=O)CCCN(CCNS(N)(=O)=O)C(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1ncc[nH]1

CHA-KIN-7308df58-3
0.262

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O=C(NC(Cc1ccc2c(c1)OCO2)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-17
0.261

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CC(Cc1ccsc1)NC(=O)NCC(Cc1ccc(O)cc1)N(C)C

MAR-UCB-195bc32d-14
0.261

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Cc1cccc(CO)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)N(CCCC(N)=O)CCNC(CS)C(=O)O

CHA-KIN-87c379ac-1
0.261

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COc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-91
0.260

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Nc1ccc(CC(Nc2cnc(CCl)[nH]2)C(=O)O)cc1

MAR-TRE-87acfbcc-51
0.259

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

MAR-TRE-9c797165-13
0.258

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O=C(NC(Cc1ccc(O)cc1)c1nc2ccccc2[nH]1)c1cncnc1

MAR-TRE-9d18ae8c-20
0.258

View
NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1

TIM-UNK-bcd886f8-1
0.258

View
CS(=O)(=O)NCC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr)c1ccccc1

MAK-UNK-c44f4be0-11
0.258

View
CS(=O)(=O)NCCc1cccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)NCC#CBr)c1

MAK-UNK-c44f4be0-4
0.257

View
C[C@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O

MAR-TRE-e86a56b5-42
0.257

View
O=C(O)[C@H](Cc1ccc(O)cc1)/N=C/c1ccc2ccccc2c1

MAR-TRE-e86a56b5-25
0.256

View
NC(=O)CCCN(CCNS(N)(=O)=O)C(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1c(F)cc(F)cc1F

CHA-KIN-7308df58-2
0.255

View
COC(=O)[C@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-50
0.253

View
COC(=O)C(Cc1ccc(O)cc1)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-52
0.253

View
O=C(NC(Cc1ccc2oc(=O)[nH]c2c1)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-23
0.253

View
O=C(NCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-82e3a7c7-9
0.253

View
O=C(NCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-c7881798-9
0.253

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O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]12

MAR-TRE-e86a56b5-57
0.250

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COc1cc(CC(NC(=O)c2cncnc2)C(=O)O)ccc1O

MAR-TRE-66ac689e-87
0.250

View
O=C(O)C(Cc1ccc(O)c(O)c1)Nc1cncnc1

MAR-TRE-85681e92-46
0.250

View
CS(=O)(=O)NCCc1ccccc1C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-3
0.248

View
NS(=O)(=O)NCCN(CCCBr)C(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1c(F)cc(F)cc1F

CHA-KIN-45d1307a-3
0.248

View
COc1cc(C[C@@H](NC(=O)c2ccccc2)C(=O)O)ccc1O

MAR-TRE-e86a56b5-41
0.247

View
O=C(N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)c1cccnc1

MAR-TRE-e86a56b5-35
0.247

View
C#Cc1ncnc2c1nc(C1CCCN(C(=O)CCl)C1)n2CC(=O)C(Cc1ccc(O)cc1)NC(C)=O

SEL-UNI-49ab05bd-6
0.246

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 27 Jun 2020 14:00:53 +0000