Molecule Details

MAR-TRE-aca67d11-41 View Submission
O=C(CCc1nc2ccccc2[nH]1)c1nc(O)sc1CCl
Molecular Properties
SMILES:
O=C(CCc1nc2ccccc2[nH]1)c1nc(O)sc1CCl
MW: 321.03
Fraction sp3: 0.21
HBA: 5
HBD: 2
Rotatable Bonds: 5
TPSA: 78.87
cLogP: 3.28
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter6_benzyl_halide

Ketone

Alkyl Halide

O=C(O)CCc1nc2ccccc2[nH]1

MAR-TRE-ebcc4ad6-45
0.565

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O=C(CCc1nc2ccccc2[nH]1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-66
0.487

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O=C(CCc1c[nH]cn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-45
0.486

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O=C(CCc1cccc(O)c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-76
0.479

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O=C(CCc1ccco1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-33
0.479

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O=C(O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-72
0.462

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O=C(O)CCC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-21
0.443

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NCC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-68
0.435

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NC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-77
0.433

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CC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-75
0.433

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NCc1[nH]cc(CCC(=O)c2nc(O)sc2CCl)c1CC(=O)O

MAR-TRE-aca67d11-19
0.422

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COCCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-90
0.420

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CC(=O)CC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-55
0.417

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COC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-64
0.408

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O=C(CS(=O)(=O)O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-60
0.397

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O=C(Cc1ccccn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-6
0.395

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O=C(O)CSCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-59
0.394

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CC(C)OC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-79
0.392

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CCOC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-47
0.392

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O=C(O)CC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-46
0.388

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Oc1nc(Cc2nc3ccccc3[nH]2)c(CCl)o1

MAR-TRE-8a25d817-28
0.380

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O=C(O)COCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-20
0.375

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O=C(O)CC(O)(CC(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-40
0.375

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NC(CC(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-100
0.375

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O=C(CCc1nc2ccccc2[nH]1)N1CCC(CCc2ccccc2)CC1

RED-RED-10c9212c-19
0.370

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O=C(O)CC(CC(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-63
0.365

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O=C(Cc1c[nH]cn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-14
0.364

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NCC(=O)NC(CCC(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-66
0.362

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CCCCOC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-44
0.362

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O=C(CNC(=O)NCCc1nc2ccccc2[nH]1)Nc1ccccc1

AAR-UNI-c25c2f1e-52
0.360

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O=C(c1cnc2ccccc2n1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-18
0.358

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CS(=O)(=O)Cc1nc2ccccc2[nH]1

AAR-POS-0daf6b7e-39
0.357

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O=C(c1cnc2ccccc2c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-28
0.357

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O=C(c1nc(O)sc1CCl)c1cnnc2ccccc12

MAR-TRE-aca67d11-49
0.357

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Cl[Au+]=c1n(Cc2nc3ccccc3[nH]2)ccn1Cc1nc2ccccc2[nH]1

MAR-TRE-d3c2bf0e-16
0.351

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CCOC(=O)CC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-16
0.347

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CC(=O)NC(CC(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-97
0.346

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O=C(O)CSC(=S)SCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-11
0.346

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COCCOCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-94
0.342

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CNC(CC(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-95
0.342

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O=C(c1cccc(O)c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-12
0.338

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C=CC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1

SAD-SAT-f0a2747f-6
0.337

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ClCc1ncc(NCc2nc3ccccc3[nH]2)[nH]1

MAR-TRE-87acfbcc-73
0.333

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O=C(c1ccc(Cl)nc1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-81
0.333

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NC(CCC(=O)NC(CCC(=O)c1nc(O)sc1CCl)C(=O)O)C(=O)O

MAR-TRE-aca67d11-36
0.333

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O=C(O)C(C(=O)c1nc(O)sc1CCl)c1ccccc1

MAR-TRE-aca67d11-10
0.329

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NC(CSCC(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-26
0.329

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O=C(O)c1cccc(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-34
0.329

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COc1cccc(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-8
0.325

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O=C(O)c1ccc(C(=O)c2nc(O)sc2CCl)cn1

MAR-TRE-aca67d11-83
0.325

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CC(O)CNCc1nc2ccccc2[nH]1

MAK-UNK-3ae66343-1
0.325

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O=C(O)CCC(=O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-65
0.324

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O=C(CCCNC(=O)c1ccccc1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-41
0.322

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ClCc1n[nH]cc1NCc1nc2ccccc2[nH]1

MAR-TRE-423310b6-61
0.321

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COc1cc(OC)cc(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-69
0.321

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O=C(O)c1cc(C(=O)c2nc(O)sc2CCl)ccn1

MAR-TRE-aca67d11-29
0.317

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O=C(O)CC(C(=O)c1nc(O)sc1CCl)c1ccccc1

MAR-TRE-aca67d11-30
0.317

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O=C(c1nc(=O)[nH]c(=O)[nH]1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-42
0.316

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Nc1ccc(C(=O)c2nc(O)sc2CCl)cn1

MAR-TRE-aca67d11-89
0.312

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O=C(O)c1cccc(C(=O)c2nc(O)sc2CCl)n1

MAR-TRE-aca67d11-23
0.312

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Cc1ccc(C(=O)c2nc(O)sc2CCl)cn1

MAR-TRE-aca67d11-85
0.312

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CCC(C(=O)O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-53
0.311

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O=C(CCCNC(=O)c1cccc(Cl)c1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-57
0.309

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O=C(O)c1cncc(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-56
0.309

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O=C(NCCSc1ccccc1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-58
0.308

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O=C(O)C(Br)C(Br)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-71
0.307

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COc1ccc(OC)c(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-5
0.306

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O=C(O)c1cc(=O)cc(C(=O)c2nc(O)sc2CCl)o1

MAR-TRE-aca67d11-73
0.301

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O=C(O)C(C(=O)c1nc(O)sc1CCl)c1ccsc1

MAR-TRE-aca67d11-7
0.301

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N#CCCSCc1nc2ccccc2[nH]1

MAR-TRE-14ce9fd6-30
0.300

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Cc1cnc(C(=O)c2nc(O)sc2CCl)cn1

MAR-TRE-aca67d11-70
0.300

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Cc1ccncc1NC(=O)Cc1nc2ccccc2[nH]1

GAB-REV-70cc3ca5-9
0.300

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O=C(c1cc(=O)c2ccccc2o1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-48
0.300

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O=C(c1ccc2c(c1)OCO2)c1nc(O)sc1CCl

MAR-TRE-aca67d11-9
0.299

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COc1ccc(C(=O)c2nc(O)sc2CCl)cc1OC

MAR-TRE-aca67d11-4
0.298

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CC(C(=O)O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-27
0.297

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O=C(CCCNC(=O)c1cccc(F)c1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-83
0.296

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NC(CC(C(=O)O)C(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-74
0.295

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O=C(O)C(O)C(O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-78
0.293

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O=C(O)CC(Br)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-37
0.293

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O=C(O)c1cc(C(=O)c2nc(O)sc2CCl)n[nH]1

MAR-TRE-aca67d11-82
0.293

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O=C(c1cncc(Br)c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-86
0.293

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O=C(c1cnc(Cl)c(Cl)c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-31
0.293

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Cc1nc(C)c(C(=O)c2nc(O)sc2CCl)cc1C(=O)O

MAR-TRE-aca67d11-67
0.293

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COc1cc(C(=O)c2nc(O)sc2CCl)cc(OC)c1OC

MAR-TRE-aca67d11-39
0.293

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NC(=O)NCC(N)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-52
0.291

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O=C(NCc1nc2ccccc2[nH]1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-7
0.290

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O=C(O)CC(Cl)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-38
0.289

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CCCCC(C(=O)O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-54
0.287

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O=C(c1cnccn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-93
0.287

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CC(C)(C)c1cc(C(=O)O)cc(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-22
0.286

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NC(CCC(=O)Nc1cccc2ccccc12)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-62
0.286

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NC(=O)NC(NC(N)=O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-58
0.286

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COc1cc(N)c(C(=O)c2nc(O)sc2CCl)cc1OC

MAR-TRE-aca67d11-3
0.282

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O=C(O)c1cc(C(=O)c2nc(O)sc2CCl)cc(S(=O)(=O)O)c1

MAR-TRE-aca67d11-2
0.282

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CC(N)(CCCN)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-96
0.278

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O=C(O)C1CC(C(=O)O)CC(C(=O)c2nc(O)sc2CCl)C1

MAR-TRE-aca67d11-13
0.278

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N#CC(Cc1cccc(O)c1)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-84
0.278

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O=C(CCl)n1cc(-c2nc3ccccc3[nH]2)c2ccc(O)cc21

SEB-HKI-06b43755-1
0.277

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CC(=O)NCCc1c[nH]c2c(Cc3nc4ccccc4[nH]3)cc(F)cc12

GAB-REV-4a4e2ff3-3
0.275

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sun, 02 Aug 2020 13:51:17 +0000