Molecule Details

MAR-TRE-87acfbcc-18 View Submission
O=C(OCc1ccccc1)C1CCCN1c1cnc(CCl)[nH]1
Molecular Properties
SMILES:
O=C(OCc1ccccc1)C1CCCN1c1cnc(CCl)[nH]1
MW: 319.11
Fraction sp3: 0.38
HBA: 4
HBD: 1
Rotatable Bonds: 5
TPSA: 58.22
cLogP: 2.86
Covalent Warhead: ✗
Covalent Fragment: ✗

Carboxylic acid esters

Filter6_benzyl_halide

aliphatic ester, not lactones

Ester

Alkyl Halide

OCC1CCCN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-80
0.416

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O=C(O)C1C(O)CCN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-85
0.410

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COCC1CCCN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-60
0.395

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O=C(O)C1C2CC2CN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-42
0.373

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CCCCOC(=O)C1CCC(=O)N1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-84
0.340

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O=C(OCc1ccccc1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-4
0.333

View
O=C(OCc1ccccc1)c1ccc(CNC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-29
0.327

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O=C(CCl)NC(=O)OCc1ccccc1

MAK-UNK-f983951f-5
0.325

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CCOC(=O)CN(Cc1ccccc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-31
0.312

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O=C1CCC(CO)N1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-57
0.306

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O=C(O)CN(Cc1ccccc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-39
0.299

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COC(=O)C(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-95
0.295

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

MAR-SOS-82e3a7c7-10
0.292

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

MAR-SOS-c7881798-11
0.292

View
O=C(C1C(O)CCCN1Cc1ccccc1)N1CCN(Cc2cccs2)CC1

MAK-UNK-b1d4dcd7-5
0.282

View
O=C(CCl)N1CCCC(n2cc(COCc3ccccc3)nn2)C1

STE-KUL-2e0d2e88-6
0.282

View
CC1C(O)CCCN1Cc1ccccc1

AAR-POS-0daf6b7e-26
0.280

View
CC1C(O)CCCN1Cc1ccccc1

MAK-UNK-6435e6c2-9
0.280

View
COC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1

FAR-UNI-a04c1544-1
0.280

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ClCc1ncc(N2CCC(C3CCNCC3)CC2)[nH]1

MAR-TRE-87acfbcc-43
0.279

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O=C(NC(Cc1ccccc1)C(=O)NCc1ccno1)OCc1ccccc1

BAR-COM-4e090d3a-19
0.278

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O=C(Cc1nc(O)oc1CCl)OCc1ccccc1

MAR-TRE-8a25d817-83
0.278

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

MAR-TRE-74c6519b-24
0.277

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O=C(S)C1CCN(C(=O)Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-5
0.277

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NC(=O)C1CCCN1c1ccccc1N1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-3
0.277

View
O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1c1ccsc1

MAR-SOS-c7881798-8
0.276

View
O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1c1ccsc1

MAR-SOS-82e3a7c7-7
0.276

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OCCOCCN1CCN(c2cnc(CCl)[nH]2)CC1

MAR-TRE-87acfbcc-78
0.275

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O=C1CN(c2cnc(CCl)[nH]2)C(=O)NC1=O

MAR-TRE-87acfbcc-56
0.274

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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O

JOH-MSK-8ad0fd05-1
0.274

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)OCc2ccccc2)CC1

BEN-DND-09b88bf4-7
0.272

View
O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-34
0.271

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

MAR-SOS-82e3a7c7-9
0.269

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

MAR-SOS-c7881798-9
0.269

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O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.269

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1ccccc1

SAD-SAT-c989feaa-4
0.269

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O=C(O)C(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-50
0.267

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N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O

FAR-UNI-9a76d7b5-1
0.267

View
N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O

AAR-POS-fca48359-12
0.267

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O=C1COc2cccnc2N1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-75
0.266

View
O=C(CCl)N1CCN(C(c2ccccc2)C2CCCCC2)CC1

GIA-UNK-20b63697-6
0.264

View
O=C(NC(Cc1cccc(Oc2ccccc2)c1)C(=O)O)C1CCN(C(=O)CCl)CC1

YOI-UNK-15f562e8-1
0.262

View
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCC(N)=O

FAR-UNI-124f5ee8-1
0.260

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.259

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.259

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CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-2
0.258

View
O=C(CCl)N1CCN(C(=O)CC(CCc2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

AHN-SAT-de2502ba-1
0.258

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O=C(CCl)N1CCN(Cc2cnc(Cc3ccccc3)s2)CC1

MED-COV-4280ac29-25
0.258

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O=C(CCl)N1CCN(Cc2ncc(Cc3ccccc3)s2)CC1

MED-COV-4280ac29-8
0.258

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NC(=O)C1CCCN1c1ccccc1CN1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-2
0.257

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NC(=O)C1CCCN1c1ccccc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-9
0.257

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.256

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CC(c1ccccc1)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-35
0.256

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O=c1[nH]c(=O)n(-c2cnc(CCl)[nH]2)cc1F

MAR-TRE-87acfbcc-88
0.253

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N#CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-10dfa458-39
0.253

View
O=C(c1cc[nH]c1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-10
0.253

View
CN(C)CCN(Cc1ccccc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-96
0.253

View
O=C(CCl)N1CCCC(n2cc(-c3ccccc3)nn2)C1

STE-KUL-2e0d2e88-4
0.253

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CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O

AAR-POS-fca48359-3
0.252

View
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O

DAV-UNI-bdcebb58-1
0.252

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O=C(CC1C(O)CCCN1Cc1ccccc1)N1CCN(Cc2cccs2)CC1

MAK-UNK-b1d4dcd7-4
0.252

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

MAR-TRE-87acfbcc-51
0.250

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N#Cc1cnn(-c2cccc(C(=O)NNC(=O)OCc3ccccc3)c2)c1N

UNK-CYC-68f84b31-52
0.250

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CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.250

View
O=C(NS(=O)(=O)N1CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-43
0.250

View
O=C(CCc1ccccc1)NC1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-9
0.250

View
O=C(CCl)N1CCN(CCCc2ccccc2)CC1

MAK-UNK-15efde89-1
0.250

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CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.250

View
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O

JOH-MSK-46727e7b-1
0.248

View
COC(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1

MAR-SOS-c7881798-2
0.248

View
COC(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1

MAR-SOS-82e3a7c7-1
0.248

View
C[C@H](N[C@@H](CCc1ccccc1)C(=O)OCS)C(=O)N1CCC[C@H]1C(=O)O

DAV-UNI-bdcebb58-4
0.248

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Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccccc1

MED-COV-4280ac29-19
0.248

View
O=C(CCl)N1CC[C@H](C(=O)N2CCCCC2)[C@@H](CCc2ccccc2)C1

PAU-WEI-c6d65c11-1
0.248

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CCOC(=O)CN(C(C)=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-82
0.247

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CCOC(OCC)C(=O)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-48
0.247

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NCCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1

VAL-ASS-c8151e3f-1
0.245

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O=C(CCc1nc2ccccc2[nH]1)N1CCC(CCc2ccccc2)CC1

RED-RED-10c9212c-19
0.245

View
CC(=O)N1CCN(C(c2cccs2)C2C(O)CCCN2Cc2ccccc2)CC1

MAK-UNK-b1d4dcd7-6
0.245

View
CN(Cc1ccccc1)C1CCCN(C(=O)Cn2nc3ccccc3n2)C1

MAT-POS-ea426761-98
0.245

View
CCc1nc(SCC(=O)OCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-76
0.245

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CS(=O)(=O)N(CCc1ccccc1)CC1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-25
0.245

View
CC(=O)OCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-10
0.245

View
O=C(c1cnccn1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-11
0.245

View
CC(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1

AAR-POS-fca48359-5
0.244

View
N#CC(c1ccccc1)N(O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-52
0.244

View
COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.244

View
N#CC(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-71
0.244

View
O=C(CCl)N1CCC(C(c2ccccc2)c2ccccc2)CC1

MAK-UNK-6ca90168-11
0.244

View
CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O

OLE-CAR-5b17bec5-10
0.244

View
COC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OC

MAR-TRE-87acfbcc-12
0.244

View
O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccn1

MAR-SOS-c7881798-5
0.243

View
O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccn1

MAR-SOS-82e3a7c7-8
0.243

View
CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)B(O)O

SER-UNI-400afb01-4
0.243

View
O=C(Nc1cccnc1)C(C1CCCCC1)S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-5
0.243

View
O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cc(=O)[nH]c(=O)[nH]1

RED-RED-10c9212c-26
0.243

View
O=C1CC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CCN1

GIA-UNK-20b63697-9
0.242

View
O=C(CCl)NCC(=O)C1CCCN1C(=O)c1ccccc1

GIA-UNK-d2defdc3-7
0.242

View
O=C(CCl)N1CCN(C(c2ccccc2)C2CCNCC2)CC1

GIA-UNK-20b63697-4
0.242

View
O=C1OCCC1Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-100
0.241

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 30 Jul 2020 12:22:46 +0000