Molecule Details

MAR-TRE-85681e92-45 View Submission
O=C(O)C(Cc1c[nH]c2ccc(O)cc12)Nc1cncnc1
Molecular Properties
SMILES:
O=C(O)C(Cc1c[nH]c2ccc(O)cc12)Nc1cncnc1
MW: 298.11
Fraction sp3: 0.13
HBA: 5
HBD: 4
Rotatable Bonds: 5
TPSA: 111.13
cLogP: 1.77
Covalent Warhead: ✗
Covalent Fragment: ✗

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

MAR-TRE-85681e92-20
0.708

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

MAR-TRE-85681e92-38
0.704

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

MAR-TRE-85681e92-60
0.704

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

MAR-TRE-be9ff7d2-10
0.662

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O=C(O)C(Cc1c[nH]c2cc(F)ccc12)Nc1cncnc1

MAR-TRE-85681e92-64
0.592

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

MAR-UCB-195bc32d-4
0.536

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O=C(O)C(Cc1cc(O)c(O)cc1O)Nc1cncnc1

MAR-TRE-85681e92-29
0.500

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

MAR-TRE-85681e92-70
0.486

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

MAR-TRE-85681e92-10
0.457

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

MAR-TRE-85681e92-46
0.453

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

MAR-UCB-195bc32d-16
0.440

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

JOH-MSK-a63bdd1d-4
0.440

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NC(=O)CC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-73
0.433

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

MAR-TRE-85681e92-91
0.432

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

MAR-TRE-c317dd82-38
0.427

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

MAR-TRE-4f39ef4a-31
0.425

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O=C(O)CC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-57
0.424

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

MAR-TRE-85681e92-74
0.419

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

MAR-TRE-85681e92-78
0.418

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Nc1cc(CC(Nc2cncnc2)C(=O)O)ccc1O

MAR-TRE-85681e92-42
0.418

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

MAR-TRE-85681e92-40
0.418

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

MAR-TRE-4f781e27-26
0.416

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O=CCc1c[nH]c2ccc(O)cc12

JOH-MEM-5e386bbd-7
0.414

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O=C(Cc1c[nH]c2ccc(O)cc12)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-75
0.402

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NC(=O)NCC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-88
0.400

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

JOH-MSK-a63bdd1d-9
0.392

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

MAR-UCB-195bc32d-19
0.392

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O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ncccn1

MAR-TRE-f5c2d31c-47
0.386

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

MAR-TRE-85681e92-51
0.377

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O=C(O)C(Nc1cncnc1)c1ccc(O)cc1

MAR-TRE-85681e92-39
0.365

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COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-69
0.352

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CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-6
0.348

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

MAR-TRE-85681e92-33
0.341

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COC(=O)C(Cc1c[nH]c2cc(F)ccc12)NC(=O)c1cncnc1

MAR-TRE-799db12b-12
0.340

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

MAR-TRE-be9ff7d2-73
0.337

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O=C(NC(Cc1c[nH]c2cccc(Br)c12)C(=O)O)c1cncnc1

MAR-TRE-4f781e27-94
0.333

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

MAR-TRE-c317dd82-56
0.333

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

MAR-TRE-85681e92-12
0.330

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CC(O)C(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-92
0.329

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O=C(NC(Cc1c[nH]c2cccnc12)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-9
0.323

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

MAR-TRE-92684b97-67
0.322

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O=C(O)C(Nc1cncnc1)C(O)c1ccc(O)c(O)c1

MAR-TRE-85681e92-34
0.317

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Cc1cccc2c(CC(NC(=O)c3cncnc3)C(=O)O)c[nH]c12

MAR-TRE-92684b97-97
0.309

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O=C(NC(Cc1c[nH]c2nccnc12)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-21
0.308

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

ALE-ACE-2610ee4d-1
0.306

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O=C(O)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O

MAR-UCB-195bc32d-9
0.306

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

JOH-MSK-35a8745a-1
0.306

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

MAR-UCB-195bc32d-21
0.306

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

NAU-LAT-81109c57-1
0.303

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CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccnc1

MAR-TRE-74c6519b-79
0.299

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

SAN-PRS-3c4a6997-1
0.298

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

MAR-TRE-4f39ef4a-34
0.296

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

MAR-TRE-66ac689e-87
0.293

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O=C(NC(Cc1ccnc(Br)c1Br)C(=O)O)c1cncnc1

MAR-TRE-66ac689e-48
0.292

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O=C(O)C(Nc1cncnc1)C(O)c1ccccc1

MAR-TRE-85681e92-49
0.291

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

ABI-SAT-30e287c1-2
0.289

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CCOC(=O)CC(Nc1cncnc1)C(C#N)C#N

MAR-TRE-85681e92-37
0.289

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

JOH-MSK-a63bdd1d-5
0.289

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

JOH-MSK-a63bdd1d-6
0.284

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

AAR-POS-d2a4d1df-2
0.282

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

MAR-TRE-4f39ef4a-51
0.281

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O=C(NC(Cc1ccnc(Br)c1)C(=O)O)c1cncnc1

MAR-TRE-66ac689e-81
0.281

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COC(=O)C(Cc1c[nH]c2cccc(Br)c12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-5
0.280

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

MAR-TRE-04c86cea-51
0.280

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O=C(NC(Cc1coc2ccccc12)C(=O)O)c1cncnc1

MAR-TRE-92684b97-5
0.280

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OCC(CO)Nc1cncnc1

MAR-TRE-85681e92-83
0.279

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

MAR-TRE-4f39ef4a-57
0.278

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O=C(NC(Cc1cc(Cl)cnc1Cl)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-61
0.278

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

MAR-TRE-85681e92-68
0.277

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

MAR-TRE-4f781e27-24
0.276

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

MAR-TRE-4f39ef4a-26
0.276

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CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC#CBr

NIC-BIO-3276ca7f-2
0.274

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

DUN-NEW-f8ce3686-12
0.273

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

JOH-MEM-4bb7e4cc-1
0.273

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

MAT-GIT-deadff56-1
0.273

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

MAR-TRE-85681e92-69
0.273

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Cc1c(CC(NC(=O)c2cncnc2)C(=O)O)cnn1C

MAR-TRE-e82e6c98-100
0.273

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COc1cccc(CC(NC(=O)c2cncnc2)C(=O)O)c1

MAR-TRE-4f781e27-56
0.272

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

MAR-TRE-85681e92-53
0.271

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

SAN-PRS-3c4a6997-4
0.267

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COC(=O)C(Cc1c[nH]c2cccc(F)c12)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-22
0.267

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O=C(NC(Cc1nccc(O)n1)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-84
0.267

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O=C(Nc1cccnc1)Nc1ccccc1C(=O)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-37f1d6fa-1
0.265

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O=C(NC(COC1CCOCC1)C(=O)O)c1cncnc1

MAR-TRE-e82e6c98-79
0.264

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CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1

NIC-BIO-3276ca7f-7
0.263

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

MAR-TRE-be9ff7d2-7
0.263

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NC(=O)NC(NC(=O)Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-71
0.263

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

MAR-TRE-fd17a9b8-41
0.262

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O=C(O)CC(NC(=O)c1cncnc1)c1cccc(O)c1

MAR-TRE-66ac689e-41
0.261

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

MAR-UNI-9ca61fdc-1
0.261

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O=C(NC(Cc1ccc(Cl)cn1)C(=O)O)c1cncnc1

MAR-TRE-e82e6c98-20
0.261

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CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN(N)Cc1ccccc1)C(=O)O

YIA-UNI-71f25a82-2
0.261

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O=C(NC(C(=O)O)c1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-8190bb11-25
0.261

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O=C(NCC(Cc1cccc(O)c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-47
0.261

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COc1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1OC

MAR-TRE-a9136c7b-49
0.261

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COc1ccc2[nH]cc(CCN)c2c1

JOH-MSK-a63bdd1d-7
0.259

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CC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-27
0.259

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

JOH-MSK-a63bdd1d-1
0.258

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

MAK-UNK-be5ffcbc-8
0.258

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O=C(Nc1ccccc1)Nc1cncc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c1

MAK-UNK-37f1d6fa-3
0.257

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 24 Jun 2020 12:31:31 +0000