Molecule Details

ALE-UNK-fca05062-4 View Submission
O=C(COc1ccccc1)NCCc1ccccc1
Molecular Properties
SMILES:
O=C(COc1ccccc1)NCCc1ccccc1
MW: 255.317
Fraction sp3: 0.19
HBA: 2
HBD: 1
Rotatable Bonds: 6
TPSA: 38.33
cLogP: 2.4243
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z19735885
Mcule: MCULE-4676975432
Mcule Ultimate: GDCVHJQWGCHXEY-UHFFFAOYSA-N
MolPort: MolPort-000-418-325
Order Status
Ordered: 2020-03-31
Synthesis Location: enamine
Shipped: 2020-04-17

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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Cc1cccc(C)c1OCC(=O)NCCc1ccccc1

ALE-UNK-fca05062-3
0.589

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.500

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CCCC(C)NC(=O)COc1ccccc1

ALE-UNK-fca05062-8
0.414

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CCCCCC(C)NC(=O)COc1ccccc1

ALE-UNK-fca05062-7
0.381

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N#Cc1cnc(SCC(=O)NCCc2ccccc2)nc1N

MAR-TRE-0fda4e82-1
0.378

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O=C(CC(O)O)NCCCc1ccccc1

NEL-UNI-1464a899-4
0.373

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CC(=O)SCCNC(=O)CNCCc1ccccc1

MAK-UNK-194150d3-12
0.369

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COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1

MAT-POS-b5746674-58
0.360

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1
0.358

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O=CSCCNC(=O)CCNCCc1ccccc1

MAK-UNK-194150d3-8
0.358

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Cc1cc2c(=O)n(CC(=O)NCCc3ccccc3)c3cccnc3n2n1

MAR-TRE-74c6519b-60
0.357

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N=C(N)S(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-4
0.351

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CC(C(=N)N)S(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-2
0.344

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CC(=O)Nc1ccc(-n2cnc(C(=O)NCCc3ccccc3)c2)nc1

MAR-TRE-74c6519b-100
0.342

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O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NCCc1ccccc1

MAR-TRE-f6f5f473-7
0.341

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O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCCc1ccccc1

MAR-TRE-04c86cea-27
0.337

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CCc1nc(SCC(=O)NCCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-24
0.333

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c1ccc(CCNCc2ccsc2)cc1

MAK-UNK-194150d3-10
0.333

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N=C(N)CS(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-3
0.333

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NCCc1ccccc1

MAR-TRE-b77b7921-25
0.330

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N=C(N)CCS(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-1
0.328

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c1ccc(CCNCSc2cnccn2)cc1

MAK-UNK-194150d3-2
0.323

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N#CCNC(=O)COc1ccc(Cl)cc1

MAR-TRE-6c5ef77a-57
0.323

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O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.317

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O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.310

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O=C(CCl)NCCc1cnn(-c2ccccc2)c1

MAR-TRE-6a44bbf2-44
0.309

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C(#Cc1cncnc1)CNCCc1ccccc1

MAK-UNK-194150d3-13
0.303

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O=CNCCSCC(O)NCCc1ccccc1

MAK-UNK-194150d3-3
0.300

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CCCSCNCCc1ccccc1

MAK-UNK-194150d3-6
0.300

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O=C(NCCc1ccccc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-22
0.300

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CCN1C(=O)CC(C)(C)c2cc(NC(=O)NCCc3ccccc3)ccc21

AAR-UNI-c25c2f1e-62
0.298

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O=C(CC1CCCCC1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)nc1

MAK-UNK-b2c98f02-3
0.298

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O=C(NC(NCCc1ccccc1)c1ccccc1)c1cccs1

MAK-UNK-194150d3-7
0.297

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

MAK-UNK-f983951f-5
0.295

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O=S(=O)(NCCc1ccccc1)c1ccoc1

MIH-UNI-6b9ca91a-6
0.292

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CN(CCc1ccccc1)C(=O)CCNC(=O)Nc1ccccc1

AAR-UNI-c25c2f1e-100
0.292

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O=C(NCCc1ccccc1)C(c1cccnc1)N(C(=O)CCl)c1ccccc1Cl

JAN-GHE-76def03c-2
0.291

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O=S(O)C(O)/C=C/CCc1ccccc1

JAY-JBL-db550ec5-2
0.290

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O=C(Cc1ccccc1)NCCN(O)c1c[nH]nc1CCl

MAR-TRE-423310b6-10
0.289

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Cc1ncncc1C#CCNCCc1ccccc1

MAK-UNK-194150d3-17
0.288

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O=C(CC1CCCCC1S(=O)(=O)NCCc1ccccc1)Nc1cccnc1

MAK-UNK-b2c98f02-7
0.287

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O=C(CC1CCCCC1)Nc1cnccc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-2
0.287

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O=C/C=C/CCc1ccccc1

JAY-JBL-db550ec5-1
0.286

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O=C(NCCc1ccccc1)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1

MAT-POS-b5746674-112
0.284

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O=C(NCCc1ccncc1)c1ccccc1F

AAR-POS-d2a4d1df-10
0.284

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O=C(CCl)Nc1nc2c(S(=O)(=O)NCCc3ccccc3)cccc2s1

DUN-NEW-f8ce3686-23
0.280

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[O-][S+](CCNCCc1ccccc1)c1ccccc1O

MAK-UNK-194150d3-16
0.279

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O=C(CC1CCC(S(=O)(=O)NCCc2ccccc2)CC1)Nc1cccnc1

MAK-UNK-b2c98f02-9
0.279

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O=C(CC1CCCCC1)Nc1cccnc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-1
0.279

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

MAR-TRE-6a44bbf2-9
0.278

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NS(=O)(=O)c1ccc(Br)cc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-07311286-1
0.278

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.278

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O=C(CCc1cnc(OP(=O)(O)O)nc1)Nc1ccccc1

LIL-FNM-e1865f24-1
0.278

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O=C(O)c1cc(CC2CCCCC2)ccc1NS(=O)(=O)NCCc1ccccc1

MAK-UNK-194150d3-11
0.277

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O=C(COc1cccc(Cl)c1)NCc1cncc2ccccc12

NAU-LAT-a5c7d7cb-8
0.277

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O=C(CCl)CNC(=O)CC(=O)NCc1ccccc1

GIA-UNK-3f36037a-5
0.277

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O=S(=O)(NCCc1ccccc1)C(Cc1cccc(F)c1)Cc1ccco1

SUG-SAT-4be79373-2
0.275

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O=C(CC1CCCC(S(=O)(=O)NCCc2ccccc2)C1)Nc1cccnc1

MAK-UNK-b2c98f02-8
0.275

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O=C(CC1(S(=O)(=O)NCCc2ccccc2)CCCCC1)Nc1cccnc1

MAK-UNK-b2c98f02-6
0.274

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O=C(O)C(CCc1ccccc1)n1ccn(C(CCc2ccccc2)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-11
0.273

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CC(=O)C(Cc1ccccc1)NC(=O)CCl

MAK-UNK-f983951f-22
0.270

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O=C(NCCc1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-1a622181-1
0.270

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O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-9950a804-1
0.270

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NCCc2ccccc2)cc1

DAN-MCD-34fd4f29-1
0.270

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COc1cccc(CCNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-3e4e6814-72
0.270

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O=C(NCc1nnc(CCc2ccccc2)o1)c1cncnc1

MAR-TRE-9d18ae8c-81
0.269

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O=C(NCCOc1ccccc1)c1cc(=O)[nH]c2ccccc12

BEN-DND-7e92b6ca-5
0.269

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O=C(Cc1cccnc1Cl)Nc1cccc(OCCc2ccccc2)c1

BAR-COM-4e090d3a-15
0.267

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CC(C)c1ccc(CCC(=O)NCCC(=O)Nc2ccccc2)cc1

AAR-UNI-c25c2f1e-33
0.267

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N=C(N)NCCc1ccc(NC(=O)Nc2cccnc2)cc1

WIL-UNI-5578df48-14
0.267

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CN1CC(O)C(CSCCOCNCCc2ccccc2)C1

MAK-UNK-194150d3-4
0.266

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

MAK-UNK-b2c98f02-5
0.264

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

MAK-UNK-c44f4be0-9
0.264

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CC(=O)NC(C(=O)NCC#CBr)C(c1ccc(O)cc1)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-5
0.264

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COCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1

MAT-POS-b5746674-59
0.263

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

CHA-MCP-85291e1d-3
0.263

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O=S(=O)(NCCc1ccccc1)C(NCc1ccco1)c1cccc(F)c1

SUG-SAT-4be79373-4
0.262

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.262

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O=C(CCl)N1CCN(CCCc2ccccc2)CC1

MAK-UNK-15efde89-1
0.261

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NS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NCCc2ccccc2)c1

MAK-UNK-07311286-2
0.260

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CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(N)nc1

MAR-TRE-74c6519b-52
0.260

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CCc1ncnc(N)c1C#CCNCCc1ccccc1

MAK-UNK-194150d3-15
0.260

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O=C(CC1CCCCC1)Nc1cncc(S(=O)(=O)NCCc2ccccc2)c1

MAK-UNK-b2c98f02-4
0.258

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N#C/C(C(=O)NCc1ccccc1)=C(/O)CCl

JOH-UNI-c7afdb96-15
0.258

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CCC(=O)N[C@H](Cc1ccccc1)C(=O)NCCN(C)C

JUA-UNI-b93289a4-6
0.257

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CCc1nc(C)c(CC(=O)NCCc2ccncc2)c(=O)[nH]1

MAR-TRE-c8530538-90
0.256

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Cc1ccc(NS(=O)(=O)NCCc2ccccc2)c([N+](=O)[O-])c1

MAK-UNK-194150d3-1
0.256

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CC(=O)NCCc1cccc(CC(=O)NCc2cccnc2)c1

CHA-MCP-85291e1d-7
0.256

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O=C(NCc1cccc(COc2ccccc2)c1)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-42
0.256

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COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.254

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CSC(=O)[C@H](NCC(=O)CCc1ccccc1)[C@@H](C)O

LAU-FAC-8471e121-1
0.254

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

MAK-UNK-af83ef51-2
0.254

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CN(C)C(=O)NCCc1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-69
0.253

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Cc1cccc(Cc2cnc(NC(=O)COc3cccc(C)c3)s2)c1

MAT-POS-b5746674-70
0.253

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O=S(=O)(NCCc1ccccc1)C(c1ccsc1)N1CCC(O)CC1

MAK-UNK-31051d4e-4
0.253

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

VAL-ASS-c8151e3f-1
0.253

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

MAK-UNK-c44f4be0-8
0.253

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O=C(NC1C2CC(C1NCc1ccccc1)N(C(=O)CCl)C2)c1ccccc1

MAK-UNK-10799360-2
0.250

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O=C(NC(CCc1ccccc1)c1ccccn1)c1cncnc1

MAR-TRE-9d18ae8c-50
0.250

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CC(=O)Nc1ccc(CCNC(=O)NCc2cccc(C#N)c2)cc1

AAR-UNI-c25c2f1e-56
0.250

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Discussion:

Contributor: Alexander Metz - Thu, 26 Mar 2020 21:22:15 +0000