Molecule Details

MAR-TRE-87acfbcc-67 View Submission
COC(=O)CCC(Nc1cnc(CCl)[nH]1)C(=O)O
Molecular Properties
SMILES:
COC(=O)CCC(Nc1cnc(CCl)[nH]1)C(=O)O
MW: 275.07
Fraction sp3: 0.5
HBA: 5
HBD: 3
Rotatable Bonds: 7
TPSA: 104.31
cLogP: 0.97
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter6_benzyl_halide

Ester

Long aliphatic chain

Alkyl Halide

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

MAR-TRE-87acfbcc-20
0.667

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

MAR-TRE-87acfbcc-91
0.648

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

MAR-TRE-87acfbcc-21
0.632

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

MAR-TRE-87acfbcc-9
0.627

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

MAR-TRE-87acfbcc-87
0.627

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

MAR-TRE-87acfbcc-16
0.621

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

MAR-TRE-87acfbcc-41
0.611

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

MAR-TRE-87acfbcc-22
0.600

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

MAR-TRE-87acfbcc-15
0.579

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

MAR-TRE-87acfbcc-7
0.579

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

MAR-TRE-87acfbcc-53
0.538

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

MAR-TRE-87acfbcc-12
0.536

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

MAR-TRE-87acfbcc-2
0.532

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

MAR-TRE-87acfbcc-79
0.518

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

MAR-TRE-87acfbcc-5
0.507

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

MAR-TRE-87acfbcc-36
0.500

View
COC(=O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-56
0.492

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

MAR-TRE-87acfbcc-63
0.492

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

MAR-TRE-87acfbcc-47
0.492

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

MAR-TRE-87acfbcc-11
0.492

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

MAR-TRE-87acfbcc-38
0.492

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

MAR-TRE-87acfbcc-59
0.485

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

MAR-TRE-87acfbcc-13
0.483

View
Nc1ccc(CC(Nc2cnc(CCl)[nH]2)C(=O)O)cc1

MAR-TRE-87acfbcc-51
0.478

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

MAR-TRE-87acfbcc-25
0.478

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

MAR-TRE-87acfbcc-97
0.478

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

MAR-TRE-87acfbcc-99
0.471

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

MAR-TRE-87acfbcc-95
0.463

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

MAR-TRE-87acfbcc-28
0.462

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

MAR-TRE-87acfbcc-46
0.453

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

MAR-TRE-87acfbcc-50
0.453

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

MAR-TRE-87acfbcc-86
0.450

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

MAR-TRE-87acfbcc-32
0.439

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

MAR-TRE-87acfbcc-35
0.426

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

MAR-TRE-87acfbcc-19
0.420

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

MAR-TRE-87acfbcc-8
0.400

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

MAR-TRE-87acfbcc-70
0.375

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

MAR-TRE-87acfbcc-48
0.364

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

MAR-TRE-87acfbcc-71
0.358

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

MAR-TRE-87acfbcc-62
0.358

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

MAR-TRE-87acfbcc-68
0.353

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

MAR-TRE-87acfbcc-72
0.352

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

MAR-TRE-87acfbcc-61
0.351

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

MAR-TRE-87acfbcc-1
0.349

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

MAR-TRE-87acfbcc-49
0.343

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

MAR-TRE-87acfbcc-58
0.338

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

MAR-TRE-87acfbcc-24
0.333

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

MAR-TRE-87acfbcc-83
0.333

View
O=C(O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-24
0.329

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

MAR-TRE-87acfbcc-55
0.324

View
NC(=O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-39
0.319

View
ClCc1ncc(NCCBr)[nH]1

MAR-TRE-87acfbcc-90
0.317

View
O=C1OCCC1Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-100
0.314

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

MAR-TRE-87acfbcc-33
0.314

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

MAR-TRE-87acfbcc-65
0.305

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

MAR-TRE-87acfbcc-37
0.304

View
O=C(O)C(CCO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-36
0.300

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

MAR-TRE-87acfbcc-26
0.297

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

MAR-TRE-87acfbcc-69
0.294

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

MAR-TRE-87acfbcc-29
0.293

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

MAR-TRE-87acfbcc-34
0.289

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

MAR-TRE-87acfbcc-3
0.289

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

MAR-TRE-87acfbcc-6
0.288

View
NCC(=O)NC(CCC(=O)Oc1csc(CCl)n1)C(=O)O

MAR-TRE-36bf7dba-76
0.287

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

MAR-TRE-87acfbcc-4
0.286

View
NCCNCCNCCNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-45
0.286

View
COc1ccc(CNc2cnc(CCl)[nH]2)c(OC)c1

MAR-TRE-87acfbcc-94
0.286

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

MAR-TRE-87acfbcc-81
0.284

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

MAR-TRE-87acfbcc-82
0.284

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

MAR-TRE-87acfbcc-27
0.284

View
O=C(O)C(CCl)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-42
0.279

View
COC(=O)C(NC(=O)c1conc1CCl)C(=O)OC

MAR-TRE-a78003aa-33
0.278

View
CC(=O)NC(CCC(=O)NC(=O)c1cncnc1)C(=O)O

MAR-TRE-e82e6c98-72
0.276

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

MAR-TRE-87acfbcc-10
0.276

View
O=C(O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-72
0.275

View
O=C(O)C1C2CC2CN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-42
0.273

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

MAR-TRE-87acfbcc-92
0.271

View
O=C(O)C1C(O)CCN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-85
0.270

View
COC(=O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-44
0.270

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

MAR-TRE-87acfbcc-93
0.270

View
COC(=O)CCC(NC(=O)c1cncnc1)c1ccc(OC)cc1

MAR-TRE-799db12b-80
0.268

View
CC(=O)NC(CCCCN)C(=O)N(C)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-23
0.268

View
NCCCCCCCCNc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-89
0.268

View
COC(=O)CCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-57
0.268

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

MAR-TRE-87acfbcc-98
0.268

View
O=C(O)CC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-7
0.268

View
COC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-57
0.268

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

MAR-TRE-87acfbcc-14
0.267

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

MAR-TRE-87acfbcc-54
0.267

View
COC(=O)Cc1nnc(NC(=O)c2cncnc2)[nH]1

MAR-TRE-be9ff7d2-36
0.267

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

MAR-TRE-87acfbcc-31
0.262

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

MAR-TRE-85681e92-57
0.262

View
COC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-23
0.261

View
ClCc1ncc(NCc2cccnc2)[nH]1

MAR-TRE-87acfbcc-76
0.260

View
NC(=O)CC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-9
0.260

View
CCC(NC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-91
0.260

View
O=C(O)CSCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-53
0.260

View
COCC1CCCN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-60
0.260

View
COC(=O)C(Nc1c[nH]nc1CCl)C(=O)OC

MAR-TRE-423310b6-26
0.257

View
O=C(O)C(CS(=O)O)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-45
0.257

View

Discussion:

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