Molecule Details

MAR-TRE-6a44bbf2-67 View Submission
O=C(CCl)NCc1ccc(N2CCOCC2)nc1
Molecular Properties
SMILES:
O=C(CCl)NCc1ccc(N2CCOCC2)nc1
MW: 269.09
Fraction sp3: 0.5
HBA: 4
HBD: 1
Rotatable Bonds: 4
TPSA: 54.46
cLogP: 0.77
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Mcule: MCULE-1011119030
MolPort: MolPort-011-269-479

NC1(C(=O)Nc2ccc(N3CCOCC3)nc2)CC1

MAR-TRE-9c797165-69
0.435

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CC(C)[C@@H](N)C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-67513f76-86
0.408

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Nc1ccc(CC(=O)Nc2ccc(N3CCOCC3)nc2)nc1

MAR-TRE-67513f76-60
0.403

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CC(C)(C)[C@@H](N)C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-9c797165-83
0.397

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Nc1ccccc1C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-4b834d9a-64
0.387

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N[C@@H](C(=O)Nc1ccc(N2CCOCC2)nc1)C1CCOCC1

MAR-TRE-9c797165-58
0.382

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N#Cc1ncc(CNC(=O)CCl)cn1

MAK-UNK-72659d64-2
0.381

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O=C(NCCNc1cc(N2CCOCC2)ncn1)c1ccc(Br)o1

MAR-TRE-fd17a9b8-85
0.365

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-12
0.360

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-20
0.360

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

SAD-SAT-65574d3f-8
0.360

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O=C(CCl)NCc1ccccc1CS(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-34
0.355

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CN[C@@H](C(=O)Nc1ccc(N2CCOCC2)nc1)c1cnn(C)c1

MAR-TRE-9c797165-32
0.354

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N#Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-23
0.349

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccccc1Cl

MAR-TRE-f5c2d31c-74
0.348

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COc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)cc1OC

MAR-TRE-3159af1a-88
0.348

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C[C@H]1CN(c2ccc(CNC(=O)CCl)cc2F)C[C@@H](C)O1

MAR-TRE-6a44bbf2-62
0.346

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(Cl)cc1

MAR-TRE-f5c2d31c-81
0.345

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1Cl

MAR-TRE-f5c2d31c-42
0.344

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CN(C)Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-26
0.344

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

SAD-SAT-65574d3f-2
0.344

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

MAR-TRE-6a44bbf2-73
0.344

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O=C(CCl)NCc1ccc2c(c1)OCO2

AAR-POS-d2a4d1df-31
0.343

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CC(C)NC(=O)Cn1ccc2ccc(N3CCOCC3)nc21

MAR-TRE-3159af1a-17
0.338

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COc1cccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)c1

MAR-TRE-3159af1a-82
0.337

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O=C(CCl)c1ccc(N2CCCOCC2)cn1

JOH-UNI-abdb2f0c-3
0.333

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Cc1nc(NCCNC(=O)c2ccc(Br)o2)cc(N2CCOCC2)n1

MAR-TRE-fd17a9b8-72
0.333

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1

MAR-TRE-f5c2d31c-96
0.333

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Cc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)o1

MAR-TRE-3159af1a-71
0.333

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1cccc(Cl)c1

MAR-TRE-f5c2d31c-36
0.330

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O=C(Cn1ccc2ccc(N3CCOCC3)nc21)NCc1ccco1

MAR-TRE-3159af1a-28
0.330

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(F)cc1

MAR-TRE-f5c2d31c-38
0.330

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O=C(CCl)NCc1cnn(-c2ccccc2)c1

MAR-TRE-6a44bbf2-70
0.329

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c(Cl)c1

MAR-TRE-f5c2d31c-35
0.323

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(F)c(Cl)c1

MAR-TRE-f5c2d31c-13
0.323

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1C

MAR-TRE-f5c2d31c-99
0.322

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CCNc1ccc(CNC(=O)CCCN2CCN(C(=O)CCl)CC2)cn1

MAK-UNK-af83ef51-31
0.322

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CCc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-63
0.319

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c(C)c1

MAR-TRE-f5c2d31c-52
0.319

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Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-18
0.315

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1cccc(F)c1

MAR-TRE-f5c2d31c-20
0.315

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O=C(CC(=O)N1CCOCC1)NCc1ccccc1

GIA-UNK-3f36037a-6
0.315

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Cc1nc(NCCNC(=O)Nc2ccc(C)c(Cl)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-19
0.315

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Cc1cc(CNC(=O)CCl)cc(C)c1O

MAK-UNK-f983951f-11
0.312

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1F

MAR-TRE-fd17a9b8-49
0.312

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1F

MAR-TRE-f5c2d31c-70
0.312

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O=C(CCl)NCc1cn(F)nn1

SAD-SAT-1b030f84-2
0.308

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O=C(NCc1ccc(C#CBr)cc1)N1CCOCC1

PAT-GYR-359dbb24-2
0.307

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CSc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-83
0.305

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COc1ccccc1CNC(=O)Cn1ccc2ccc(N3CCOCC3)nc21

MAR-TRE-3159af1a-52
0.305

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O=C(NCc1ccc(N2CCCCC2CCO)nc1)c1cncnc1

MAR-TRE-8190bb11-99
0.303

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Cc1c(F)cccc1NC(=O)NCCNc1cc(N2CCOCC2)ncn1

MAR-TRE-f5c2d31c-85
0.302

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COc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)c(OC)c1

MAR-TRE-3159af1a-95
0.299

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N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21
0.297

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C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-359dbb24-1
0.297

View
Cc1nc(NCCNC(=O)Nc2ccccc2C)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-57
0.297

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N#Cc1nccc(CNC(=O)CCl)n1

MAK-UNK-72659d64-4
0.296

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Cc1cc(C)cc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-37
0.295

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CCc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-39
0.295

View
O=C(NCc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

MAR-TRE-fd17a9b8-62
0.294

View
Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-9
0.293

View
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(C)c1

MAR-TRE-f5c2d31c-29
0.293

View
O=C(CCl)N1CCOCC1

MAK-UNK-f983951f-21
0.293

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Cc1ccnc(C)c1NC(=O)NCc1cccc(N2CCOCC2)c1

BAR-COM-0f94fc3d-33
0.292

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(Cl)c1

MAR-TRE-f5c2d31c-22
0.290

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Cc1nc(NCCNC(=O)Nc2ccc(F)cc2F)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-27
0.290

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CCc1ccccc1NC(=O)NCCNc1cc(N2CCOCC2)nc(C)n1

MAR-TRE-f5c2d31c-66
0.290

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Cc1nc(NCCNC(=O)Nc2ccc(C)c(F)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-28
0.290

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Cc1nc(NCCNC(=O)Nc2cccc(Cl)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-11
0.290

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Cc1nc(NCCNC(=O)Nc2cc(F)cc(F)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-7
0.289

View
COC(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-359dbb24-3
0.287

View
O=C(C[C@H](CN1CCOCC1)C(=O)O)Nc1ccc(Cl)nc1

MAR-TRE-9c797165-3
0.286

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O=C(NCc1ccc(C#CCCO)cc1)N1CCOCC1

PAT-GYR-359dbb24-5
0.284

View
N#Cc1ccc(CNC(=O)N2CCOCC2)nc1

PET-SGC-cb83a00c-1
0.282

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O=C(CCl)N1CCN(c2c(F)cc(N3CCOCC3)cc2F)CC1

NIM-UNI-310206f0-7
0.282

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NC(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-359dbb24-4
0.282

View
O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.282

View
O=C(CCl)N1CCN(c2cnccn2)CC1

SAD-SAT-5b1897b2-1
0.282

View
Cc1nc(NCCNC(=O)Nc2cccc(F)c2C)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-54
0.281

View
O=C(C#Cc1ccc(CNC(=O)N2CCOCC2)cc1)NCc1ccccc1

PAT-GYR-de8eec61-1
0.279

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CC(NC(=O)CCl)c1ccccc1CNC(=O)N1CCOCC1

TAM-UNI-d1c3dd9f-21
0.279

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl

AHN-SAT-de2502ba-16
0.278

View
CSc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-33
0.278

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CN(CCNC(=O)NCc1ccc(-n2cccn2)nc1)c1ccccc1

AAR-UNI-c25c2f1e-59
0.278

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O=C(CCl)N1CCN(Cc2cccc(CNC(=O)N3CCOCC3)c2)CC1

TAM-UNI-d1c3dd9f-12
0.276

View
O=C(NCCN1CCOCC1)C(=O)NCc1ccc2c(c1)OCO2

MAR-TRE-fd17a9b8-7
0.276

View
O=C(NCc1cncs1)Nc1cccc(N2CCOCC2)c1

BAR-COM-4e090d3a-58
0.276

View
O=C(CCl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1

MAR-TRE-6a44bbf2-100
0.275

View
O=C(CCl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1

AHN-SAT-de2502ba-4
0.275

View
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCl

AHN-SAT-de2502ba-9
0.275

View
Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.273

View
Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-13
0.272

View
Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-83
0.272

View
O=C(NCc1ccc(C#Cc2ccccc2)cc1)N1CCOCC1

PAT-GYR-de8eec61-4
0.272

View
O=C(C#Cc1ccc(CNC(=O)N2CCOCC2)cc1)NCc1ccc(C(F)(F)F)cc1

PAT-GYR-de8eec61-2
0.270

View
O=C(NCCCN1CCOCC1)C(=O)NCc1ccco1

MAR-TRE-fd17a9b8-68
0.268

View
N#Cc1ncc(CNC(=O)CCl)c(CNC(=O)CCl)n1

MAK-UNK-72659d64-11
0.267

View
O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

AHN-SAT-de2502ba-2
0.266

View
O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

MAR-TRE-6a44bbf2-30
0.266

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Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=O)CCl

MAR-TRE-6a44bbf2-63
0.265

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Mon, 06 Jul 2020 16:28:07 +0000