Molecule Details

MAR-TRE-fffca54f-95 View Submission
CN(C)CCc1c[nH]c2ccc(C[C@@H]3COC(=O)N3)cc12
Molecular Properties
SMILES:
CN(C)CCc1c[nH]c2ccc(C[C@@H]3COC(=O)N3)cc12
MW: 287.16
Fraction sp3: 0.44
HBA: 3
HBD: 2
Rotatable Bonds: 5
TPSA: 57.36
cLogP: 1.92
Covalent Warhead: ✗
Covalent Fragment: ✗

CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1

TOM-OIS-cbf37265-2
0.541

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CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1

ANT-OPE-47f3bb65-1
0.541

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CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1

LON-WEI-b8d98729-34
0.541

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CN(C)CCc1c[nH]c2ccc(CS(N)(=O)=O)cc12

ANT-OPE-47f3bb65-2
0.527

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CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N(C)C)cc12

ANT-OPE-47f3bb65-3
0.520

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CN(C)CCc1c[nH]c2ccc(S(N)(=O)=O)cc12

ANT-OPE-47f3bb65-4
0.447

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CN(C)CCc1c[nH]c2ccc(O)cc12

MAR-UCB-195bc32d-19
0.438

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CN(C)CCc1c[nH]c2ccc(O)cc12

JOH-MSK-a63bdd1d-9
0.438

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COc1ccc2[nH]cc(CCN(C)C)c2c1

MAR-UCB-195bc32d-23
0.427

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CN(C)CCc1c[nH]c2ccc(S(=O)(=O)N(C)C)cc12

ANT-OPE-47f3bb65-5
0.423

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CN(C)CCc1c[nH]c2ccccc12

JOH-MSK-a63bdd1d-10
0.365

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CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12

TOM-OIS-cbf37265-1
0.327

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COc1ccc2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-35
0.304

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CC(=O)N(CCc1c[nH]c2ccc(O)cc12)c1cncnc1

MAR-TRE-85681e92-10
0.290

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CC(=O)NCCc1c[nH]c2ccc(CC(=O)N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)cc12

JAR-IMP-ed466bb3-19
0.289

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CNS(=O)(=O)Cc1ccc2[nH]cc(CCCN3CCN(c4ncncc4OC)CC3)c2c1

MAR-TRE-3724962b-25
0.289

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COc1ccc2[nH]cc(CCN(C(C)=O)c3cncnc3)c2c1

MAR-TRE-85681e92-12
0.281

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COc1ccc2[nH]cc(CCN)c2c1

JOH-MSK-a63bdd1d-7
0.268

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CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12

MAR-UCB-195bc32d-5
0.267

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CC(NC1COCC1O)C(=O)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-be5ffcbc-3
0.265

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CC(=O)NCCc1c[nH]c2ccc(O)cc12

JOH-MSK-a63bdd1d-4
0.264

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CC(=O)NCCc1c[nH]c2ccc(O)cc12

MAR-UCB-195bc32d-16
0.264

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

NAU-LAT-81109c57-2
0.263

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CC(=O)NCCc1c[nH]c2ccc(Cl)cc12

SAN-PRS-3c4a6997-1
0.261

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CC(=O)OCCc1c[nH]c2ccc(F)cc12

SAN-PRS-3c4a6997-4
0.261

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CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2
0.261

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COc1ccc2[nH]cc(CCNS(C)(=O)=O)c2c1

MAR-UNI-9ca61fdc-1
0.256

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

JOH-MSK-35a8745a-1
0.256

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

MAR-UCB-195bc32d-21
0.256

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

ALE-ACE-2610ee4d-1
0.256

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CC(=O)NCCc1c[nH]c2ccc(OS(=O)(=O)O)cc12

JOH-MSK-a63bdd1d-5
0.255

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CN1CCC[C@H]1C(=O)NCCc1c[nH]c2ccc(F)cc12

NAU-LAT-81109c57-4
0.255

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

JOH-MEM-4bb7e4cc-1
0.253

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

DUN-NEW-f8ce3686-12
0.253

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

MAT-GIT-deadff56-1
0.253

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Cn1ccn(C(Cc2c[nH]c3ccc(Br)cc23)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-51
0.250

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Cn1ccn(C(Cc2c[nH]c3ccc(F)cc23)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-26
0.245

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O=C(CN1CCOCC1)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-be5ffcbc-7
0.245

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NCCC(=O)NCCc1c[nH]c2ccc(F)cc12

NAU-LAT-81109c57-8
0.245

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O=C(NCCc1c[nH]c2ccc(F)cc12)NCC1CCCCC1

FRA-LAB-04e32718-1
0.243

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COc1ccc2[nH]cc(CCn3ccn(CCc4c[nH]c5ccc(OC)cc45)c3=[Au+]Cl)c2c1

MAR-TRE-d3c2bf0e-32
0.242

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

NAU-LAT-81109c57-1
0.242

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NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O

MAR-UCB-195bc32d-4
0.241

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CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1

TOM-OIS-cbf37265-3
0.240

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O=C(O)CC(=O)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-be5ffcbc-8
0.239

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Cn1ccn(C(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-31
0.235

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Cc1ccc2[nH]cc(CC(C(=O)O)n3ccn(C)c3=[Au+]Cl)c2c1

MAR-TRE-4f39ef4a-57
0.235

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O=C1NC(=S)N[C@H]1Cc1ccc2c(c1)OCO2

MAR-TRE-e86a56b5-96
0.233

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O=CCc1c[nH]c2ccc(O)cc12

JOH-MEM-5e386bbd-7
0.232

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CCC[C@](C)(CC(=O)O)Cc1c[nH]c2ccc(C)cc12

AMI-SHA-0ab64bbd-1
0.232

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CCC[C@](C)(CC(=O)O)Cc1c[nH]c2ccc(C)cc12

AMI-SHA-be6e1b75-1
0.232

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CC(=O)NCCc1c[nH]c2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc12

JOH-MSK-a63bdd1d-6
0.231

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CNCc1c[nH]c2ccc(F)cc12

DAR-DIA-eace69ff-36
0.229

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CNCc1c[nH]c2ccc(Cl)cc12

DAR-DIA-eace69ff-37
0.229

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COc1ccc2[nH]cc(CC(C(=O)O)n3ccn(C)c3=[Au+]Cl)c2c1

MAR-TRE-4f39ef4a-34
0.229

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O=C(CN1CCNCC1)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-be5ffcbc-1
0.228

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COc1ccc2[nH]cc(CCNC(=O)c3cncnc3)c2c1

MAR-TRE-be9ff7d2-73
0.225

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O=C(O)NC(=O)Cc1c[nH]c2ccc(F)cc12

ABI-SAT-30e287c1-2
0.225

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CC(=O)NCCc1c[nH]c2ccc(NC(=O)c3cncnc3)cc12

MAR-TRE-c317dd82-56
0.223

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C=CC(=O)N1CC(NCc2c[nH]c3ccc(C#N)cc23)C1

JAN-GHE-c863d918-1
0.223

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O=C(NCCc1c[nH]c2ccc(Br)cc12)c1cncnc1

MAR-TRE-92684b97-67
0.222

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CC1C(=O)NCCN1C(=O)CCCc1c[nH]c2ccccc12

RED-RED-10c9212c-42
0.221

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CC(=O)NCc1c[nH]c2ccc(C#N)cc12

SCO-VAN-260d9628-5
0.220

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COc1cncnc1N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1

MAR-TRE-3724962b-29
0.219

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C=CC(=O)N1CCN(Cc2c[nH]c3ccc(C#N)cc23)CC1

MAT-POS-2db6411e-1
0.218

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Cc1ccc2[nH]cc(CC(Nc3cncnc3)C(=O)O)c2c1

MAR-TRE-85681e92-38
0.218

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O=C(O)C(Cc1c[nH]c2ccc(F)cc12)Nc1cncnc1

MAR-TRE-85681e92-60
0.218

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O=C1NC(Cc2c[nH]c3ccc(F)cc23)N2CCN(CC2)C(=O)C1c1c[nH]c2ncccc12

MAK-UNK-10572812-4
0.218

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CC(=O)NCCc1c[nH]c2ccccc12

SAN-PRS-3c4a6997-2
0.216

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Cc1ccc2[nH]cc(CCC(=O)NCC(=O)Nc3cccnc3)c2c1

MAR-TRE-04c86cea-51
0.215

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O=C(O)C1CCCCC1C(=O)NCc1ccc2c(c1)OCO2

MAR-TRE-fd17a9b8-77
0.214

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CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-11
0.214

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COc1ccc2[nH]cc(CC(Nc3cncnc3)C(=O)O)c2c1

MAR-TRE-85681e92-20
0.214

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CN1CCN(C(=O)Cc2c[nH]c3nc(C(=O)NCCc4c[nH]c5ccc(F)cc45)ccc23)CC1

MAK-UNK-10572812-17
0.213

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CCN1CCCC1C1CCCN1C(=O)CCc1c[nH]c2ccccc12

RED-RED-10c9212c-33
0.213

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

MAR-TRE-85681e92-33
0.212

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C=CC(=O)N1CCN(Cc2ccc(CNC(=O)CNCc3c[nH]c4ccc(F)cc34)cc2)CC1

MAK-UNK-10dfa458-15
0.212

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CCc1cc(OC2CCN(C)CC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-2
0.211

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

FEL-WAB-fb168420-3
0.209

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CCc1cc(CC2CCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-29
0.208

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O=C(O)C(Cc1c[nH]c2ccc(O)cc12)Nc1cncnc1

MAR-TRE-85681e92-45
0.208

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

MAR-TRE-4f39ef4a-5
0.206

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

ANT-OPE-ab37bd51-2
0.204

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CCc1cc(OC2CCCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-18
0.204

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CCc1cc(OC2CCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-27
0.204

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

MAR-TRE-85681e92-53
0.204

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CCc1cc(NC2CCCCC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-6
0.204

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N#Cc1c[nH]c2ccc(CF)cc12

ABI-SAT-aa268ad7-2
0.202

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CCCc1cc(CC)cc2c(CN(C)C)c[nH]c12

DAR-DIA-eace69ff-34
0.202

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CN(C)Cc1c[nH]c2c(-c3ccccc3)cc(F)cc12

DAR-DIA-eace69ff-32
0.202

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CCc1cc(NC2CCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-24
0.202

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O=C(NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-10
0.202

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CCCc1c[nH]c2c(OC3CCN(C(C)=O)CC3)cc(F)cc12

BEN-VAN-d8fd1356-27
0.202

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O=C(Cn1cnc2ccccc2c1=O)NCCc1c[nH]c2ccc(Cl)cc12

MAR-TRE-fd17a9b8-41
0.202

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CC(=O)NCCc1c[nH]c2c(N(C)Cc3ccc4[nH]ncc4c3)cc(F)cc12

GAB-REV-4a4e2ff3-17
0.202

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O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCCc1c[nH]c2ccc(Cl)cc12

MAR-TRE-fd17a9b8-1
0.200

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CCc1cc(C2CCCCCC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-10
0.200

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COc1cc2c(CCNC(C)=O)c[nH]c2cc1O

JOH-MSK-a63bdd1d-1
0.200

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C/C1=C/[C@@H](C)C/C=C\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)/C=C\C(=O)[C@@H]1O

BRU-UNI-248b30bc-19
0.199

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CN1CCN(C(=O)Cc2c(C(=O)NCCc3c[nH]c4ccc(F)cc34)[nH]c3ncccc23)CC1

MAK-UNK-10572812-14
0.198

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 27 Jun 2020 14:49:17 +0000