Molecule Details

MAR-TRE-87acfbcc-51 View Submission
Nc1ccc(CC(Nc2cnc(CCl)[nH]2)C(=O)O)cc1
Molecular Properties
SMILES:
Nc1ccc(CC(Nc2cnc(CCl)[nH]2)C(=O)O)cc1
MW: 294.09
Fraction sp3: 0.23
HBA: 4
HBD: 4
Rotatable Bonds: 6
TPSA: 104.03
cLogP: 1.84
Covalent Warhead: ✗
Covalent Fragment: ✗

aniline

Filter6_benzyl_halide

aniline

Alkyl Halide

analine

O=C(O)C(Cc1cc(I)c(O)c(I)c1)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-59
0.576

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

MAR-TRE-87acfbcc-91
0.559

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

MAR-TRE-87acfbcc-41
0.552

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O=C(O)C(Cc1c[nH]cn1)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-63
0.538

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

MAR-TRE-87acfbcc-7
0.525

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

MAR-TRE-87acfbcc-15
0.525

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

MAR-TRE-87acfbcc-20
0.525

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

MAR-TRE-85681e92-74
0.524

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Cn1cncc1CC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-5
0.507

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

MAR-TRE-87acfbcc-21
0.500

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

MAR-TRE-87acfbcc-16
0.492

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

MAR-TRE-87acfbcc-2
0.485

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

MAR-TRE-87acfbcc-67
0.478

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

MAR-TRE-87acfbcc-9
0.478

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C[S+]([O-])CCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-87
0.478

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

MAR-TRE-87acfbcc-22
0.478

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N=C(N)NCCCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-53
0.471

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

MAR-TRE-87acfbcc-11
0.469

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

MAR-TRE-87acfbcc-79
0.467

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

MAR-TRE-87acfbcc-36
0.452

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

MAR-TRE-87acfbcc-38
0.444

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

MAR-TRE-87acfbcc-13
0.438

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

MAR-TRE-87acfbcc-25
0.437

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

MAR-TRE-87acfbcc-12
0.435

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

MAR-TRE-87acfbcc-50
0.433

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COC(=O)C(Cc1c[nH]cn1)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-99
0.431

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

MAR-TRE-87acfbcc-35
0.429

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

MAR-TRE-87acfbcc-47
0.424

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

MAR-TRE-87acfbcc-95
0.423

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O=C(O)C(Nc1cnc(CCl)[nH]1)c1cccs1

MAR-TRE-87acfbcc-28
0.420

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

MAR-TRE-87acfbcc-97
0.417

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O=C(O)C(Nc1cnc(CCl)[nH]1)c1ccccc1F

MAR-TRE-87acfbcc-19
0.403

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

MAR-TRE-87acfbcc-46
0.391

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O=C(O)CNC(=O)CNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-49
0.368

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

MAR-TRE-87acfbcc-71
0.362

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N#CC(N)C(C#N)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-70
0.358

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

MAR-TRE-85681e92-70
0.357

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

MAR-TRE-85681e92-91
0.347

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CSCCC(CO)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-8
0.343

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O=C(O)CCC(=O)CNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-62
0.343

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CC(Nc1cnc(CCl)[nH]1)C(O)c1ccc(O)cc1

MAR-TRE-87acfbcc-72
0.338

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

MAR-TRE-85681e92-42
0.338

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NC(CCOCCNc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-61
0.338

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Oc1ccc(CNc2cnc(CCl)[nH]2)cc1O

MAR-TRE-87acfbcc-93
0.329

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NCc1ccc(CNc2cnc(CCl)[nH]2)cc1

MAR-TRE-87acfbcc-98
0.329

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

MAR-TRE-87acfbcc-48
0.329

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O=C(CCl)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-45
0.324

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COC(=O)CNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-86
0.324

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CC(Nc1cnc(CCl)[nH]1)C(O)c1ccc(O)c(O)c1

MAR-TRE-87acfbcc-83
0.321

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Cn1ccn(C(Cc2ccc(N)cc2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-44
0.316

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C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-47
0.314

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NS(=O)(=O)c1ccc(CCNc2cnc(CCl)[nH]2)cc1

MAR-TRE-87acfbcc-44
0.312

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N=C(N)SCCNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-4
0.310

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N=C(N)SCCCSC(=N)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-14
0.307

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COC(=O)CCC(=O)CNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-32
0.307

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O=C(O)CCCCCCCNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-58
0.307

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ClCc1ncc(NCCBr)[nH]1

MAR-TRE-87acfbcc-90
0.302

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

MAR-TRE-85681e92-46
0.299

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N=C(Nc1cnc(CCl)[nH]1)SCCCS(=O)(=O)O

MAR-TRE-87acfbcc-10
0.299

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

MAR-TRE-85681e92-51
0.293

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O=C(N[C@H](Cc1ccc(O)cc1)C(=O)O)c1ccco1

MAR-TRE-e86a56b5-67
0.293

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O=S(=O)(O)OCCNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-55
0.292

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O=C1CSC(Nc2cnc(CCl)[nH]2)=N1

MAR-TRE-87acfbcc-37
0.292

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NCCNCCNCCNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-45
0.292

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COc1cc(CCNc2cnc(CCl)[nH]2)ccc1O

MAR-TRE-87acfbcc-81
0.289

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

MAR-TRE-85681e92-78
0.287

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

MAR-TRE-85681e92-40
0.287

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NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-62
0.286

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

MAR-TRE-e86a56b5-64
0.286

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CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-31
0.284

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Oc1cc(CNc2cnc(CCl)[nH]2)on1

MAR-TRE-87acfbcc-33
0.284

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ClCc1ncc(NCc2cccnc2)[nH]1

MAR-TRE-87acfbcc-76
0.284

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O=C1OCCC1Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-100
0.284

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

MAR-TRE-87acfbcc-26
0.284

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CCCC(C(=O)Nc1cnc(CCl)[nH]1)c1ccc(O)c(O)c1

MAR-TRE-87acfbcc-29
0.282

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

MAR-TRE-66ac689e-81
0.280

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-fffca54f-96
0.279

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-63
0.279

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CCOC(=O)Cc1csc(Nc2cnc(CCl)[nH]2)n1

MAR-TRE-87acfbcc-65
0.279

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O=C(O)CN(C(=O)CCc1ccco1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-3
0.279

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Cc1ncc(CO)c(CNc2cnc(CCl)[nH]2)c1O

MAR-TRE-87acfbcc-34
0.278

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NCCCCCCCCNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-89
0.274

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Oc1cc(O)c(CCNc2cnc(CCl)[nH]2)cc1O

MAR-TRE-87acfbcc-54
0.273

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O=C(NC(Cc1ncc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-6
0.271

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

MAK-UNK-f983951f-22
0.268

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

MAR-TRE-87acfbcc-39
0.266

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

MAR-TRE-be9ff7d2-84
0.265

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

MAR-TRE-66ac689e-87
0.264

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CC(=O)N(CC(=O)O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-69
0.264

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

MAR-TRE-e86a56b5-83
0.264

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COC(=O)CN(C(=O)CCc1ccco1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-1
0.264

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COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccco1

MAR-TRE-e86a56b5-73
0.263

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O=C(O)CNCCN(CC(=O)O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-74
0.263

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Cn1ccnc1CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-93
0.261

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O=C(NC(Cc1ccc2c(c1)OCO2)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-17
0.261

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

MAR-TRE-85681e92-73
0.261

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CC(=O)N(CC(N)=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-92
0.260

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CC(=O)CC(=O)N(CC(=O)O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-6
0.260

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

MAR-TRE-e82e6c98-20
0.259

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

MAR-TRE-4f781e27-24
0.259

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Discussion:

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