Molecule Details

GIA-UNK-3f36037a-2 View Submission
O=C(CC(=O)N1CCOCC1)Nc1ccccc1
Molecular Properties
SMILES:
O=C(CC(=O)N1CCOCC1)Nc1ccccc1
MW: 248.282
Fraction sp3: 0.38
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 58.64
cLogP: 0.873999999999999
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
MolPort: MolPort-043-227-004
Order Status
Ordered: 2020-03-31
Synthesis Location: enamine
Shipped: 2020-05-07

beta-keto/anhydride

O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

VIR-GIT-7b3d3065-2

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

GIA-UNK-3f36037a-6
0.542

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O=C(CC(=O)N1CCOCC1)NC1CCCCC1

GIA-UNK-3f36037a-1
0.424

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O=C(CCl)CNC(=O)CC(=O)Nc1ccccc1

GIA-UNK-3f36037a-4
0.417

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.412

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O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.411

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O=C(CN1CCNCC1)Nc1ccccc1

WIL-LEE-23e8b574-6
0.393

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2)CC1

AHN-SAT-de2502ba-7
0.387

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O=C(Nc1ccccc1)C1CCN(C(=O)CB(O)O)CC1

JAG-SYN-9c2cd0bd-8
0.373

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O=C(CCl)N1CCOCC1

MAK-UNK-f983951f-21
0.373

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O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1cncnc1

MAR-TRE-8190bb11-7
0.365

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-86
0.364

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-15
0.364

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N#CCSCC(=O)Nc1ccccc1

MAR-TRE-14ce9fd6-61
0.361

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O=C(CNC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1)N1CCOCC1

LUI-IND-a1be81af-2
0.359

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Cc1nc(N)nc(C)c1CC(=O)N1CCOCC1CC(=O)Nc1ccccc1

MAR-TRE-dab8f6ea-3
0.345

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CN1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-44
0.344

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NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-32
0.344

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O=C(CC(=O)N1CCN(Cc2cccs2)CC1)Nc1ccc(Oc2ncccn2)cc1

MAK-UNK-b1d4dcd7-2
0.337

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N#Cc1ncc(N2CCOCC2)cc1C(=O)Nc1ccccc1

JOH-UNI-522b0723-10
0.329

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C#CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-4
0.328

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O=C(Nc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-8
0.328

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O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)N1CCOCC1

DAR-DIA-03336633-10
0.326

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

PAT-GYR-de8eec61-4
0.324

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CC(=O)N1CCN(c2cccc(NC(=O)N3CCOCC3)c2)CC1

WIL-LEE-23e8b574-8
0.324

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O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1

GIA-UNK-eaadd1d4-3
0.324

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O=C(NCc1ccc(C#Cc2ccccc2CO)cc1)N1CCOCC1

PAT-GYR-de8eec61-7
0.321

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O=C(Nc1cnn(CC(=O)N2CCOCC2)c1)c1cncnc1

MAR-TRE-c317dd82-7
0.316

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O=C(Nc1ccccc1)C1CCN(C(=O)C2CO2)CC1

JAG-SYN-9c2cd0bd-7
0.314

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccccc12

DUN-NEW-f8ce3686-13
0.313

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

PAT-GYR-de8eec61-1
0.312

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

AHN-SAT-de2502ba-4
0.311

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N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.311

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

MAR-TRE-6a44bbf2-100
0.311

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O=C(Cc1cncc2ccccc12)Nc1ccccc1

DAR-DIA-23aa0b97-20
0.310

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NCCc1ccncc1CC(=O)Nc1ccccc1

DAR-DIA-03336633-15
0.310

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O=C(Nc1ccccc1)C1CCN(CCCl)CC1

JAG-SYN-9c2cd0bd-9
0.309

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O=C(Nc1ccccc1)C1CCN(CB(O)O)CC1

JAG-SYN-9c2cd0bd-14
0.309

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O=C(C1CCCN1C(=O)c1ccccc1)N1CCOCC1

GIA-UNK-d2defdc3-6
0.306

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C=CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-3
0.304

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1

MAR-TRE-4f781e27-49
0.304

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O=C(Nc1ccccc1)c1ccccc1

CHR-SOS-7098f804-9
0.304

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O=C(Nc1ccccc1)N1CCc2sccc2C1

JAG-SYN-9c2cd0bd-6
0.301

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O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1

CUN-WAB-25b584ee-2
0.300

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NC(=O)/C=C/CN1CCC(C(=O)Nc2ccccc2)CC1

BEN-DND-031a96cc-4
0.297

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CC(=O)/C=C/CN1CCC(C(=O)Nc2ccccc2)CC1

BEN-DND-031a96cc-5
0.297

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

TAM-UNI-d1c3dd9f-21
0.296

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O=C(NC1CCCCC1C(=O)N1CCOCC1)c1ccccc1

GIA-UNK-d2defdc3-5
0.295

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CC(=O)Nc2cccnc2)c1

SAD-SAT-f25ee457-3
0.293

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O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)c1cncnc1

MAR-TRE-c317dd82-13
0.293

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O=C(NC(C(=O)N1CCOCC1)c1ccccc1)c1cncnc1

MAR-TRE-66ac689e-61
0.291

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

MAR-TRE-6a44bbf2-34
0.289

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CC(C)c1ccc(CCC(=O)NCCC(=O)Nc2ccccc2)cc1

AAR-UNI-c25c2f1e-33
0.289

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Cc1ccncc1NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1

RED-SAT-26a928c9-1
0.289

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Cc1ccncc1NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-1
0.289

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CC(Br)NC(=O)Nc1ccccc1

MAX-MCD-16e3709a-1
0.288

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

MAR-TRE-67513f76-60
0.287

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NC(=O)c1cccc(Cc2ccc(NC(=O)CN3CCOCC3)cn2)c1

MAR-TRE-3e4e6814-16
0.287

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CC(c1cccc(NC(=O)Cc2cnccc2Cl)c1)N1CCOCC1

BAR-COM-4e090d3a-66
0.284

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccc(Cl)cc12

ROB-UNI-b2e39629-11
0.284

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O=C(CCc1ccccc1)NC1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-9
0.284

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O=C(CCc1cnc(OP(=O)(O)O)nc1)Nc1ccccc1

LIL-FNM-e1865f24-1
0.284

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O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cccnc1

MAR-TRE-2fd8122f-94
0.282

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CNC(=O)C(CCN1CCN(C(=O)CCl)CC1)Nc1ccccc1

MED-COV-dea4df70-1
0.282

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N#CC(C(=O)CN1CCOCC1)c1ccccc1

MAR-TRE-0fda4e82-37
0.282

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

AAR-POS-d2a4d1df-21
0.282

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

PAT-GYR-359dbb24-1
0.282

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O=C(Nc1ccc2c(ccn2CC(=O)N2CCOCC2)c1)c1cncnc1

MAR-TRE-c317dd82-45
0.281

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O=C(Nc1ccccc1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-20
0.280

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O=C(Nc1ccccc1)c1ccccc1O

CLI-UNI-032f7715-2
0.279

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O=C(NCc1cncs1)Nc1cccc(N2CCOCC2)c1

BAR-COM-4e090d3a-58
0.277

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

TAM-UNI-d1c3dd9f-12
0.277

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O=C(CN1CCCC2(CCc3cnc(-c4ccccc4)nc32)C1)N1CCOCC1

MAR-TRE-dab8f6ea-5
0.277

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

AHN-SAT-de2502ba-12
0.276

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

MAR-TRE-6a44bbf2-20
0.276

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

SAD-SAT-65574d3f-8
0.276

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CN(Cc1ccccc1)C(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-de8eec61-3
0.276

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CC1COCCN1c1cnc(C#N)c(C(=O)Nc2ccccc2)c1

JOH-UNI-522b0723-12
0.276

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O=C(CN(Cc1cccnc1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1

SCO-CSI-e30c12ee-1
0.276

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CC(C)(C)CC(=O)C(C#N)C(=O)Nc1ccccc1

JOH-UNI-c7afdb96-12
0.275

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O=C(Nc1ccccc1)NN(C(=O)CCl)c1ccccc1

TAT-ENA-80bfd3e5-23
0.275

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccc(C#N)cc12

ROB-UNI-b2e39629-12
0.275

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C/C(O)=C(/C#N)C(=O)Nc1ccccc1

JOH-SUS-bab12148-1
0.274

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

PAT-GYR-359dbb24-2
0.274

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O=C(NCCNC(=O)Nc1ccccc1)NCc1ccc(Cl)cc1

AAR-UNI-c25c2f1e-51
0.274

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CS(=O)(=O)NCCc1cc(C#N)ccc1NC(=O)N1CCOCC1

ANT-DIA-b7f58f21-9
0.274

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2)CC1

SIM-SYN-f15aaa3a-1
0.273

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O=C(COCC1CCCN1CC(=O)N1CCOCC1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1

SCO-CSI-e56d7cb6-1
0.273

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

MAR-TRE-6a44bbf2-83
0.273

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

AHN-SAT-de2502ba-13
0.273

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O=C(Nc1ccccc1)Nc1c(F)ncn2nccc12

SID-ELM-b654bfa2-5
0.273

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O=C(Nc1cccnc1)N(CN1CCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-1
0.273

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O=C(CN1CCN(C(=O)CCl)CC1)Nc1cccc(F)c1

MAR-TRE-6a44bbf2-3
0.273

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)N1CCCCC1

DAR-DIA-03336633-11
0.273

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCOCC2)CC1

GIA-UNK-20b63697-2
0.273

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O=C(Nc1cccnc1)NC1(Cc2ccccc2)CCOCC1

NAU-LAT-445f63e5-6
0.272

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

MAR-TRE-9c797165-3
0.272

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccs1

JOH-UNI-c7afdb96-3
0.271

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O=C(Cc1cnccc1CCNC(=O)NC1CCCCC1)Nc1ccccc1

DAR-DIA-03336633-2
0.270

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O=C(CCCNC(=O)NCc1ccccc1Cl)Nc1ccccc1

AAR-UNI-c25c2f1e-71
0.269

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.269

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Discussion:

Contributor: Gianfranco Lopopolo - Mon, 23 Mar 2020 07:26:08 +0000