Molecule Details

JOH-MEM-5e386bbd-1 View Submission
COc1ccc2c(c1)C(CCNC(C)=O)C(=O)N2
Molecular Properties
SMILES:
COc1ccc2c(c1)C(CCNC(C)=O)C(=O)N2
MW: 248.282
Fraction sp3: 0.38
HBA: 3
HBD: 2
Rotatable Bonds: 4
TPSA: 67.43
cLogP: 1.2571
Covalent Warhead: ✗
Covalent Fragment: ✗

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

AAR-POS-d2a4d1df-2

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COc1ccc2c(c1)C(O)(CCNC(C)=O)CN2

JOH-MEM-5e386bbd-2
0.387

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O=C(NCCC1C(=O)Nc2ccccc21)c1cncnc1

MAR-TRE-92684b97-37
0.341

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

ALE-ACE-2610ee4d-1
0.304

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

MAR-UCB-195bc32d-21
0.304

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

JOH-MSK-35a8745a-1
0.304

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COc1ccc2cccc(CCNC(C)=O)c2c1

JOH-MSK-ec639444-3
0.303

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COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1

MAR-UCB-195bc32d-20
0.300

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COCC(NC(=O)CC1C(=O)Nc2ccc(F)cc21)c1cccc(Br)c1

BAR-COM-0f94fc3d-3
0.283

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COc1ccc(OC)c([C@H]2CCCN2C(=O)CCl)c1

MAR-TRE-6a44bbf2-82
0.277

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COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2[nH]cc(CCNC(C)=O)c2c1

DAR-DIA-caba39e3-4
0.259

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COc1cccc(NC(=O)Cc2cccc(CCNC(C)=O)c2)c1

CHA-MCP-85291e1d-3
0.258

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COc1cc(Nc2cc(F)cc3c(CCNC(C)=O)c[nH]c23)cc(OC)c1

GAB-REV-4a4e2ff3-6
0.258

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COc1ccc(Cl)cc1OCCNC(=O)C1C(=O)Nc2ccccc21

VLA-UNK-eaa804fd-1
0.255

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CC(=O)NCCC1CCc2ccc3c(c21)CCC3

ANT-OPE-997bdc93-1
0.253

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COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2ccc(CCNC(C)=O)cc2c1

DAR-DIA-caba39e3-11
0.248

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COc1ccc2c(c1)C(C(=O)Nc1cncnc1C)CCC2

BAR-COM-0f94fc3d-50
0.247

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COc1ccc2c(c1)C(C(=O)Nc1c(F)ccnc1F)CCC2

BAR-COM-0f94fc3d-17
0.247

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COc1ccc(C2(CNC(=O)[C@@H]3CN(C)C(=O)c4ccccc43)CCOCC2)cc1

MEL-NAT-8c3652c8-6
0.243

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COc1cccc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c1

DAR-DIA-caba39e3-2
0.242

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

JOH-MSK-a63bdd1d-5
0.241

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COc1ccc2c(c1)c(CCNC(C)=O)cn2C1OC(C(=O)O)C(O)C(O)C1O

JOH-MEM-5e386bbd-3
0.240

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COc1ccc(C(=O)NCC(N)=O)cc1

MAT-POS-162a9720-11
0.239

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CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(C)=O

MAT-POS-b5746674-65
0.238

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CC(NC(=O)CCl)c1cc(Cl)cc(OC2C(=O)Nc3ccc(S(N)(=O)=O)cc32)c1

RIT-RIT-fdc869b4-1
0.238

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COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2ccccc2c1

DAR-DIA-caba39e3-9
0.235

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COc1ccc2c(c1)C(C(=O)Nc1cnccc1-n1cccn1)CCC2

BAR-COM-0f94fc3d-43
0.233

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COc1ccc2oc(=O)c(C(=O)NCCO)cc2c1

MAR-TRE-fd17a9b8-57
0.233

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CCC(=O)NCC[C@@H]1CCc2ccccc21

ANT-OPE-7c194559-1
0.232

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

MAR-TRE-e86a56b5-64
0.230

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COc1ccccc1OCCNC(=O)C1CC(=O)Nc2ccccc21

MAT-POS-35d3f55a-1
0.229

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COc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1

LYN-UNI-7bb260d6-11
0.229

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COc1ccc2[nH]c3c(c2c1)CCN3C(C)=O

JOH-MEM-5e386bbd-4
0.229

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COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c(OC)c1

LON-WEI-4d77710c-18
0.228

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COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c(OC)c1

LON-WEI-5e7d1b3e-18
0.228

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CC(=O)NCCc1ccc(CN2CCN(C(C)=O)CC2)cc1

WIL-LEE-23e8b574-2
0.228

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COc1cccc(NCNC(=O)c2cc(=O)[nH]c3ccccc23)c1

DAR-DIA-8e329c92-10
0.227

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COc1ccc(OC)c(CNC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

LON-WEI-4d77710c-1
0.227

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COc1ccc(OC)c(CNC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

LON-WEI-5e7d1b3e-1
0.227

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COc1cc(Cl)c(Cl)cc1OCCNC(=O)C1C(=O)Nc2cccc(OC)c21

VLA-UNK-eaa804fd-4
0.227

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

MAR-TRE-e86a56b5-83
0.227

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COc1ccc2c(c1)C1CC2C(c2ccccc2)N1C(=O)CCl

MAK-UNK-bae89c02-1
0.226

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COc1cc(OC)cc(N2CCC(CNC(=O)c3cncnc3)C2)c1

MAR-TRE-be9ff7d2-95
0.226

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COc1ccc(C(=O)NCC#N)cc1

MAR-TRE-0fda4e82-74
0.225

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COc1ccc(OC)c(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-14
0.225

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COc1ccc2c(c1)CCCC2CNc1cn[nH]c(=O)c1Cl

AUS-ARG-7cfdce8f-3
0.224

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

JOH-MSK-a63bdd1d-1
0.224

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COc1ccc(CNC(=O)CNC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-84
0.224

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COc1ccc2n[nH]c(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

JAG-UCB-52b62a6f-8
0.223

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COc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)[nH]nc2c1

JAG-UCB-52b62a6f-12
0.223

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CC(=O)NCCC1CNc2c(CC(=O)Nc3ccccc3C)cccc21

WJF-WAB-5e8b96ca-1
0.222

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COc1ccc2c(c1)C(CO)(NC(=O)c1cncnc1)CC2

MAR-TRE-92684b97-73
0.222

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COc1ccc2c(c1)CC(C)CC2NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-90
0.222

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COc1ccc2c(c1)CN(C(=O)CCl)C(c1ccccc1)C2

NAU-LAT-64f4b287-4
0.222

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COc1cc(OC)cc(N2CCC(NC(=O)c3cncnc3)C2)c1

MAR-TRE-c317dd82-44
0.222

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COc1ccc2c(=O)cc(CC3CCCCC3)oc2c1

LYN-UNI-7bb260d6-6
0.221

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COc1c(O)cc2[nH]cc(CCNC(C)=O)c2c1O

JOH-MEM-5e386bbd-8
0.221

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.221

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COc1cc(NC(C)=O)cc(N2CCCC2=O)c1

MAK-UNK-7a704a63-23
0.220

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COc1ccc2oc(-c3ccccc3)cc(=O)c2c1

LYN-UNI-c2dd631d-15
0.220

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COc1ccc(N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-3f402c2b-27
0.220

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

JOH-MSK-a63bdd1d-4
0.220

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COc1ccc2nc(C)cc(C(=O)NN)c2c1

MAT-POS-4e253971-3
0.220

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

MAR-UCB-195bc32d-16
0.220

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COc1ccc(OC)c(CCNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1

LON-WEI-4d77710c-48
0.219

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COc1ccc(OC)c(CCNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1

LON-WEI-5e7d1b3e-48
0.219

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COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAK-UNK-7c9d1431-30
0.218

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COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-45
0.218

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COc1ccc(C(C#N)NC(=O)c2cncnc2)c(OC)c1

MAR-TRE-a9136c7b-98
0.218

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COc1cccc(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-98
0.218

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COc1cccc(CNC(=O)Cn2c(=O)n(C3CCCCC3)c3ncccc32)c1

MAR-TRE-04c86cea-20
0.218

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COc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1

DAR-DIA-fb20be43-14
0.218

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COc1ccc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-c8e7a002-2
0.217

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COc1ccc2c(=O)cc(-c3ccc(F)cc3)oc2c1

LYN-UNI-b265e4fd-2
0.217

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

SAN-PRS-3c4a6997-5
0.217

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COc1cc(OC)cc(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-be9ff7d2-49
0.217

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CC(=O)NCCc1c[nH]c2c(N3CCCC3C(N)=O)cccc12

TAM-UNI-c140e31a-16
0.216

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COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2[nH]ccc2c1

DAR-DIA-caba39e3-3
0.216

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COc1ccnc(C(=O)NCCc2nc(C)cc(=O)[nH]2)c1

MAR-TRE-c8530538-52
0.215

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COc1ccc(C[C@]2(C(=O)O)NCCc3cc(O)c(OC)cc32)cc1

MAR-TRE-e86a56b5-27
0.215

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COc1ccc2ncc(NC(=O)NCCCO)c(O)c2c1

MAR-TRE-9c797165-63
0.215

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COC1(C(=O)O)OC(Oc2ccc3cc[nH]c3c2)C(O)C(O)(CCNC(C)=O)C1O

JOH-MSK-a63bdd1d-3
0.215

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CC(=O)NCCc1c[nH]c2c(Oc3ccc4cn[nH]c4c3)cc(F)cc12

GAB-REV-4a4e2ff3-9
0.215

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CC(=O)NCCc1c[nH]c2c(C3CN(C(=O)CCl)Cc4ccccc43)c(F)ccc12

NIR-THE-c331be7a-3
0.214

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COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)S4)CC2)cc1

MAR-LAB-ff9967db-32
0.214

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COc1cc(NCCNC(=O)c2cncnc2)cc(OC)c1

MAR-TRE-e82e6c98-76
0.214

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COc1ccc(Cc2cc(F)cc3c(CCNC(C)=O)c[nH]c23)cc1OC

GAB-REV-4a4e2ff3-8
0.214

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COc1cccc(NC(=O)CN(C)C(=O)CCl)c1

MAR-TRE-6a44bbf2-76
0.214

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COc1ccc(OC)c(CNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1

LON-WEI-5e7d1b3e-28
0.214

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COc1ccc(OC)c(CNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1

LON-WEI-4d77710c-28
0.214

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COc1ccc(CC(C)(C)NC[C@@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1

MAR-TRE-fffca54f-20
0.214

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COc1cccc(C2(CNC(=O)c3cncnc3)CC2)c1

MAR-TRE-92684b97-14
0.213

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COc1ccc(NC(=O)c2conc2CCl)c(OC)c1

MAR-TRE-a78003aa-45
0.213

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COc1ccc(OC)c(C(O)C(C)NC(=O)c2cncnc2)c1

MAR-TRE-be9ff7d2-64
0.213

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COc1ccc(CCC(=O)NCC#N)cc1

MAR-TRE-1c920f6f-59
0.213

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COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)[nH]nc2c1

EDJ-MED-c8e7a002-3
0.213

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COc1ccc2c(c1)c(N)nn2C(=O)Cc1cccc(Cl)c1

MAT-POS-0c8fa4a7-2
0.213

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O=C1NC(=O)C(CCCCC(O)c2ccc(/C=C/c3cc(O)cc(O)c3)cc2)N1

VIT-UNK-026187e6-2
0.213

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COc1ccc(OC(=O)c2ccccc2)c(C(C)=O)c1

LYN-UNI-7bb260d6-12
0.212

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CC(=O)NCCc1c[nH]c2ccccc12

SAN-PRS-3c4a6997-2
0.212

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COc1cc(CC(=O)Nc2cnccc2C)cc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-5
0.212

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Discussion:

Contributor: John Chodera, Memorial Sloan Kettering Cancer Center - Sun, 22 Mar 2020 23:11:07 +0000