Molecule Details

GIA-UNK-d2defdc3-1 View Submission
O=C(NC1CCCCC1NC(=O)C1CCCCC1)c1ccncc1
Molecular Properties
SMILES:
O=C(NC1CCCCC1NC(=O)C1CCCCC1)c1ccncc1
MW: 329.444
Fraction sp3: 0.63
HBA: 3
HBD: 2
Rotatable Bonds: 4
TPSA: 71.09
cLogP: 2.8191
Covalent Warhead: ✗
Covalent Fragment: ✗
Order Status
Ordered: 2020-03-31
Synthesis Location: enamine
Shipped: synthesis in progress

O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12

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O=C(NC1CCCCC1NC(=O)c1ccncc1)c1ccccc1

GIA-UNK-d2defdc3-2
0.621

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CN1CCC(C(=O)NC2CCCCC2NC(=O)c2ccccc2)CC1

GIA-UNK-d2defdc3-4
0.486

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CN1CCC(C(=O)NC2CCCCC2NC(=O)C2CCCCC2)CC1

GIA-UNK-d2defdc3-3
0.468

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O=C(NC1CCCCC1NS(=O)(=O)C1CC1)c1cncnc1

MAR-TRE-9d18ae8c-93
0.329

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O=C(NCCCNC(=O)C1CCCCC1)c1ccc2c(c1)CCCC2

AAR-UNI-c25c2f1e-95
0.294

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O=C(NCc1cccc(NC(=O)C2CCCCC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-16
0.292

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

GIA-UNK-d2defdc3-5
0.289

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CP(C)(=O)C1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-57
0.284

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O=C(NCCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-9
0.276

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O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12
0.276

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O=C(N/N=C/c1c[nH]cn1)C1CCCCC1

ROD-LAS-d5538ff9-3
0.276

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O=C(NCCCNC(=O)C1CCCCC1)N[C@@H]1CCCC[C@H]1CO

AAR-UNI-c25c2f1e-88
0.268

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O=C(NCc1cccc(NC(=O)C2CCCCC2)c1)NC1CCCCC1

AAR-UNI-c25c2f1e-3
0.267

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O=C(NC1CCC(NC(=O)c2cnc3ccccn3c2=O)C1)c1ccncc1

MAR-TRE-c8530538-51
0.266

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O=C(CC1CCCCC1)Nc1cnccc1CO

CHA-KIN-ceadbd93-2
0.266

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O=C(Nc1cnccc1CO)C(O)C1CCCCC1

CHA-KIN-ceadbd93-3
0.263

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Nc1ccc(NC(=O)c2ccc(CNC(=O)C3CCCC3)cc2)cn1

MAR-TRE-f6f5f473-77
0.261

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O=C(NC(=O)c1ccccc1)NC1CCCCC1

ZAC-WAB-b0242612-1
0.260

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CNC(=O)OC1CCN(C(=O)c2ccncc2)CC1

GIA-UNK-595fac82-3
0.260

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O=C(NC1CCN(C(=O)CCl)CC1NCc1ccccc1)c1ccccc1

SIM-SYN-7db9eb24-1
0.258

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CN(C)C(=O)CC1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-39
0.256

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O=C(NCc1cccc(NC(=O)C2CCCC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-34
0.256

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O=C(C1CCN(c2ccncc2)CC1)N1CCCCC1

GIA-UNK-30c7cb75-1
0.253

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COCc1nc2c(NC(=O)C3CCCCC3)cccn2n1

MAR-TRE-04c86cea-82
0.253

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O=C(CCNCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-10
0.250

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CN1C(=O)CC(NC(=O)c2cncnc2)C1c1cccnc1

MAR-TRE-a9136c7b-47
0.250

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O=C(NCC1CCCCC1)c1cccnc1

SAN-PRS-52b81272-1
0.250

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Cc1cc(NC2CCCCC2NC(=O)C2CCC(=O)NC2)n2ncnc2n1

KUS-THE-322b9b63-19
0.245

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CCN(C)C(=O)CC1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-62
0.244

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Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.244

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Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.244

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Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.241

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Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.241

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Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.241

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CC(=O)Nc1cnccc1CNC(=O)C(NC(C)=O)NC(=O)NC1CCCCC1

MAK-UNK-f2409524-31
0.240

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O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CCc2ccccc21

AAR-UNI-c25c2f1e-4
0.239

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O=C(C1CCCN(c2ccncc2)C1)N1CCCCC1

GIA-UNK-30c7cb75-4
0.237

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CC(=O)Nc1cnccc1CCC/N=C(\N)NC1CCCCC1

MAK-UNK-f2409524-2
0.237

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CC(=O)Nc1cnccc1CCCCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-15
0.237

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Cc1ccc(C2OCCCC2NC(=O)c2cncnc2)cn1

MAR-TRE-a9136c7b-96
0.236

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

PET-SGC-c429dc17-1
0.236

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

CES-WAB-18e74d70-1
0.236

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O=C(NC(c1cccnc1)C1CCCCC1)c1cncnc1

MAR-TRE-9d18ae8c-57
0.235

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.234

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O=C(NCc1ncco1)Nc1cncc(NC(=O)c2ccncc2)c1

IAN-BAS-e945b602-1
0.233

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N#Cc1cccnc1SCC(=O)NC1CCCCC1

MAR-TRE-14ce9fd6-1
0.233

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O=C(CC1CCCCC1)Nc1cncc2[nH]ccc12

SID-ELM-2583a2cd-1
0.233

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O=C(CC1CCCCC1)Nc1cncc2[nH]ncc12

SID-ELM-2583a2cd-12
0.233

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.231

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.231

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.231

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O=C(CC1CCCCC1)Nc1cnccc1CNC(=O)NCO

CHA-KIN-ceadbd93-6
0.231

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O=C(Cc1ccccc1)Nc1c[nH]c2nccc(NC(=O)C3CCCCC3)c12

DAR-DIA-03336633-14
0.229

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Cc1cc(CN(CNC(=O)C2CCCCC2)C(=O)N/C=C/CC(C)C)no1

ALI-DIA-59c2fdb0-7
0.229

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C=CC(=O)NCc1cnccc1CCNC(=O)NC1CCCCC1

LON-WEI-af038623-1
0.228

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CC(=O)Nc1cnccc1CCC/C=C(\C)NC1CCCCC1

MAK-UNK-f2409524-27
0.228

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CCN1C(=O)CC(NC(=O)c2cncnc2)C1c1cccnc1

MAR-TRE-a9136c7b-86
0.228

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CC(=O)Nc1cnccc1NCC(=O)C(=O)NC1CCCCC1

MAK-UNK-f2409524-20
0.227

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O=C(CC1CCCCC1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-5
0.227

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CCn1ccnc1C1NC(=O)CCC1NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-75
0.226

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CC(=O)Nc1cnccc1CCC/N=C/NC1CCCCC1

MAK-UNK-f2409524-1
0.226

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CC(=O)Nc1cnccc1CC1CCCN(C(=O)NC2CCCCC2)C1

MAK-UNK-f2409524-28
0.224

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CC(=O)Nc1cnccc1NC1CCC(C2CCCCC2)CC1

MAK-UNK-f2409524-22
0.224

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C=CCN[C@H]1C[C@@H]1NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-5
0.223

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N#Cc1ccc(-c2ccncc2)nc1SCC(=O)NC1CC1

MAR-TRE-fd17a9b8-23
0.222

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCCC1

DRA-CSI-3ab97369-15
0.222

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCCC1

DRA-CSI-13f611db-3
0.222

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC1CCCCC1)c1cccnc1

NIM-NMI-8bb27a2b-15
0.220

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CC(=O)Nc1cncc2c1CCN(C(=O)NC1CCCCC1)C2

DOU-UNK-b5326f8f-3
0.220

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CN1C(=O)CC(NC(=O)c2cncnc2)C1c1ccc(Cl)c(Cl)c1

MAR-TRE-a9136c7b-95
0.220

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O=C(CC1CCCCC1)Nc1c(F)ncc2ncccc12

SID-ELM-b654bfa2-10
0.220

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Cc1ccncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-16
0.220

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NC(=O)c1cc(C(=O)NCC2CCCN2C(=O)c2ccncc2)c[nH]1

WIL-UNI-1faa9b10-55
0.219

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O=C(NC1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-3f402c2b-18
0.217

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CC(=O)Nc1cnccc1COC1CCCCC1CNC(=O)NC1CCCCC1

MAK-UNK-f2409524-32
0.216

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Cc1ccncc1NC(=O)[C@@H]1[C@H]2CCCC[C@H]21

MAT-POS-590ac91e-19
0.215

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O=C(C1CCN(c2ccncc2)CC1)N1CCOCC1

GIA-UNK-30c7cb75-2
0.215

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O=C(Nc1cccnc1)OC1CCCCCC1

JOH-IMS-62aeb97d-1
0.215

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O=C(C1CCN(c2ccncc2)CC1)N1CCS(=O)(=O)CC1

GIA-UNK-30c7cb75-3
0.215

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CN1C(=O)CC(NC(=O)c2cncnc2)C1c1ccc(F)c(F)c1

MAR-TRE-a9136c7b-2
0.215

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

DAR-DIA-03336633-2
0.214

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O=C(C1CCCN(c2ccncc2)C1)N1CCS(=O)(=O)CC1

GIA-UNK-30c7cb75-6
0.214

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CC(=O)Nc1cnccc1CCCn1cc(C2CCCCC2)nn1

MAK-UNK-f2409524-24
0.214

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CC(=O)Nc1cnccc1CC(COC=O)OC(=O)NC1CCCCC1

MAK-UNK-f2409524-21
0.214

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O=C(C1CCCN(c2ccncc2)C1)N1CCOCC1

GIA-UNK-30c7cb75-5
0.214

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CCO/C=C/NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-6
0.214

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O=C(Nc1nnc(-c2ccccn2)o1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1

DRA-CSI-7ec17797-6
0.214

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Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)C1CCCC1

AGN-NEW-95323f67-5
0.213

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Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)C1CCCC1

AGN-NEW-9315dc74-4
0.213

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O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]ccc12

SID-ELM-b654bfa2-11
0.213

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O=C(Nc1ccc(CNC(=O)C2CCC2)cc1)Nc1cccnc1

WIL-UNI-5578df48-17
0.213

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CC(=O)Nc1cnccc1CCC/C=C/NC1CCCCC1

MAK-UNK-f2409524-26
0.213

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COc1cccc(C2OCCCC2NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-92
0.213

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C[C@H](C(=O)Nc1cccnc1)C1CCCCC1

MED-UNK-e6e8ef8a-1
0.212

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O=C(Nc1cccnc1)[C@@H](O)C1CCCCC1

MED-UNK-e6e8ef8a-7
0.212

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-1
0.212

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

HAN-NEW-5f56c3bc-3
0.212

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CC(=O)Nc1cnccc1CNC(=O)C(N)CNC(=O)NC1CCCCC1

MAK-UNK-f2409524-33
0.212

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CC(C)(NC(=O)c1cncnc1)C(=O)NCC1CCCCC1

MAR-TRE-92684b97-83
0.212

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CS(=O)(=O)NCC(CCC(CCNC(=O)NC1CCCCC1)c1ccncc1)c1ccccc1

PET-SGC-a9e9d4f4-1
0.212

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Discussion:

Contributor: Gianfranco Lopopolo - Mon, 23 Mar 2020 18:59:59 +0000