Molecule Details

O=C(NC1CCCCC1NC(=O)c1ccncc1)c1ccccc1
Assayed Check Availability on Manifold
Molecular Properties
SMILES:
O=C(NC1CCCCC1NC(=O)c1ccncc1)c1ccccc1
MW: 323.396
Fraction sp3: 0.32
HBA: 3
HBD: 2
Rotatable Bonds: 4
TPSA: 71.09
cLogP: 2.5526
Covalent Warhead:
Covalent Fragment:
Source
Enamine REAL: Z2648338340
Activity Data
Average Inhibition @ 50 µM - Fluorescence: -22.36972
Relative Solubility @ 20 µM: 1.0
Relative Solubility @ 100 µM: 1.0
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)C1CCCCC1)c1ccncc1

GIA-UNK-d2defdc3-1
0.621

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

GIA-UNK-d2defdc3-4
0.531

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

GIA-UNK-d2defdc3-5
0.443

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

SIM-SYN-7db9eb24-1
0.395

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

MAK-UNK-3f402c2b-18
0.377

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

ZAC-WAB-b0242612-1
0.365

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

MAR-TRE-9d18ae8c-93
0.357

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O=C(NC1CCN(C(=O)CCl)CC1)c1ccccc1

AAR-POS-0daf6b7e-5
0.348

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

MAR-TRE-c8530538-51
0.314

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

MAR-TRE-92684b97-57
0.309

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O=C(N[C@H]1CCN2C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]12)c1ccccc1

BRU-UNI-248b30bc-12
0.309

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O=C(NC1COCC1C(=O)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-41
0.307

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O=C(NC1CC1)N(C(=O)c1ccccc1)c1cccnc1

MIC-SGC-657978c3-8
0.306

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O=C(Nc1ccccc1)c1ccccc1

CHR-SOS-7098f804-9
0.304

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

MAR-TRE-92684b97-39
0.293

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O=C(NC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-2
0.286

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Cc1cc(CN(C)C(=O)N2CCC(NC(=O)c3ccccc3)CC2)no1

SIM-SYN-7db9eb24-2
0.282

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

GIA-UNK-595fac82-3
0.282

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

GIA-UNK-5ec6c2b8-1
0.281

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

MAR-TRE-92684b97-62
0.278

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

GIA-UNK-3f36037a-7
0.274

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1ccccc1

STE-KUL-2e0d2e88-1
0.274

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O=C(NCC1CCCCC1)c1cccnc1

SAN-PRS-52b81272-1
0.271

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N=C(N)Cc1cnccc1CC(=O)c1ccccc1

ERI-WAB-56c49854-1
0.271

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CNC(=O)OC1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-595fac82-2
0.268

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CN(C(=O)NC1CC1)c1ncc2ccc(NC(=O)c3ccccc3)cc2n1

NIC-UNI-80385019-1
0.267

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O=C(NC1CCCC1Oc1cnn(Cc2ccccc2)c1)c1cncnc1

MAR-TRE-92684b97-70
0.266

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O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12
0.264

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Cc1nn(C)cc1-c1c(-c2ccccc2)ncn1CCNC(=O)c1ccncc1

MAT-POS-ea426761-86
0.264

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

PET-SGC-a9e9d4f4-1
0.263

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O=C(NCC1CC1)N(C(=O)c1ccccc1)c1cccnc1

MIC-SGC-657978c3-6
0.260

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O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1

CHR-SOS-7098f804-6
0.258

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O=C(C1CCN(c2ccncc2)CC1)N1CCCCC1

GIA-UNK-30c7cb75-1
0.257

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O=C(NC(c1ccccc1)C1CCOCC1)c1cncnc1

MAR-TRE-8190bb11-56
0.256

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O=C(NC1C2CC(C1NCc1ccccc1)N(C(=O)CCl)C2)c1ccccc1

MAK-UNK-10799360-2
0.256

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COc1cccc(C2OCCCC2NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-92
0.256

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O=C(NCCc1ccncc1)c1ccccc1F

AAR-POS-d2a4d1df-10
0.254

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Cc1ccc(C2OCCCC2NC(=O)c2cncnc2)cn1

MAR-TRE-a9136c7b-96
0.253

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O=C(SCF)C1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-995df016-10
0.250

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O=C(c1ccc(C(F)(F)F)cc1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-14
0.250

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O=C(NCc1csc(CNC(=O)c2ccccc2)n1)c1cncnc1

MAR-TRE-8190bb11-40
0.250

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COc1ccccc1O[C@H]1CCCC[C@H]1NC(=O)c1cc(=O)[nH]c2ccccc12

ADA-UCB-b1b30a00-2
0.247

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O=C(c1ccccc1)N(CC1CCCCC1)S(=O)(=O)c1ccccc1F

WAR-XCH-bdd24732-37
0.247

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O=C(c1ccccc1)N1CCC(Nc2ccccc2)C1

ZAC-WAB-0847d168-1
0.247

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O=C(NCC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-4
0.244

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O=C(O)c1ccnc(N2CCC(NC(=O)c3cncnc3)CC2)c1

MAR-TRE-c317dd82-80
0.244

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O=C(CCNC(=O)c1conc1CCl)c1ccccc1

MAR-TRE-a78003aa-29
0.244

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

DAR-DIA-03336633-2
0.242

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O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2cnccc12

CAR-INS-33b3c115-3
0.241

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O=C(N[C@H](CN1N=CC(O)C1=O)c1cc(O)on1)c1ccccc1

JAR-IMP-dd656357-4
0.241

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O=C(NCc1cccc(NC(=O)c2ccccc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-18
0.241

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O=C(NCc1cccc(NC(=O)c2ccncc2)c1)c1cncnc1

MAR-TRE-799db12b-2
0.241

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O=C(c1ccccc1)N(C1CCC(O)CC1)S(=O)(=O)c1ccccc1F

WAR-XCH-bdd24732-40
0.241

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Cc1cc(NC2CCCC2)cc(C(=O)Nc2ccccc2)c1

CAS-DEP-167c18e3-2
0.241

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccccc1

DRA-CSI-3ab97369-14
0.240

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O=C(NCCC(c1ccccc1)c1ccccc1)c1cnccn1

AUS-ARG-7cfdce8f-13
0.240

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccccc1

DRA-CSI-13f611db-2
0.240

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

HAN-NEW-5f56c3bc-3
0.239

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

DAR-DIA-03336633-1
0.239

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O=C(NC1CC1)C1CCCN(c2ccccc2)C(=O)N1c1cccnc1

SIM-SYN-a98e6a07-6
0.239

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O=C(NC1CCCOC1c1cncc(F)c1)c1cncnc1

MAR-TRE-e82e6c98-53
0.238

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

MAR-TRE-fd17a9b8-23
0.238

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

MAR-TRE-a9136c7b-47
0.238

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O=C(CC1CCCCC1)Nc1cnccc1CO

CHA-KIN-ceadbd93-2
0.237

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O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-7
0.237

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NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1

MAR-TRE-e86a56b5-69
0.236

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.236

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CC(NC(=O)c1cncnc1)c1cccc(NC(=O)c2ccccc2)c1

MAR-TRE-9d18ae8c-9
0.235

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Cc1ccncc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1

BEN-DND-6de5dfa0-2
0.235

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N#Cc1cccnc1SCC(=O)NC1CCCCC1

MAR-TRE-14ce9fd6-1
0.235

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COc1ccccc1O[C@H]1CCC[C@@H]1NC(=O)c1cc(=O)[nH]c2ccccc12

MAT-UCB-70f7c0f7-3
0.234

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O=C(Nc1cnccc1CO)C(O)C1CCCCC1

CHA-KIN-ceadbd93-3
0.234

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O=C(/C=C/c1cnc2ccccc2n1)c1ccncc1

DRV-DNY-ae159ed1-15
0.234

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COc1cc(O)cc(OC)c1C[C@H](NC(=O)c1ccccc1)C(=O)O

MAR-TRE-e86a56b5-94
0.234

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COCCn1cc(CCNC(=O)c2ccncc2)c2cccnc21

MAR-TRE-3159af1a-27
0.233

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.233

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.233

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.233

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Cn1c([C@@H](NC(=O)Cc2ccncc2)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-2
0.233

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Cc1ccncc1CC(=O)N(Cc1ccn(C)c1)c1ccc(NC(=O)c2ccccc2)cc1

RUT-UNI-630c5802-7
0.232

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O=C(Sc1cncc(Br)c1)c1ccccc1

JON-UIO-d041ac75-1
0.232

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C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)CCl

MAR-TRE-6a44bbf2-71
0.232

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O=C(O)CC1COCCC1NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-69
0.231

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O=C(CC1(c2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-4
0.231

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COc1cncc(C2OCCCC2NC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-86
0.230

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

MAR-TRE-a9136c7b-86
0.230

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O=C(c1ccccc1)N1CCN(C(=O)C2CCOCC2)CC1

GIA-UNK-eaadd1d4-1
0.230

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O=C(C[C@H]1CCCC[C@H]1O)Nc1cccnc1

MED-UNK-e6e8ef8a-5
0.230

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Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.230

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Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.230

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CC(C(=O)Nc1cnccc1O)c1ccccc1

BEN-DND-93268d01-15
0.230

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COC(=O)C1c2ccccc2CC1NC(=O)c1cncnc1

MAR-TRE-92684b97-28
0.229

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O=C(CN(C(=O)Nc1ccccc1)c1cccnc1)NC1CC1

SIM-SYN-a98e6a07-2
0.229

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C=C(C(=O)Nc1ccccc1)c1cccnc1

BEN-DND-031a96cc-8
0.229

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CC(C(=O)N(C(=O)C(C)c1ccccc1)C1CCC(O)CC1)c1ccccc1

WAR-XCH-bdd24732-1
0.229

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O=C(Sc1cncc(F)c1)c1ccccc1

JON-UIO-d041ac75-2
0.229

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O=C(Nc1cccnc1)C(C1CCCCC1)S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-5
0.228

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Cc1ccncc1CC(=O)N(Cc1csc(F)c1)c1ccc(NC(=O)c2ccccc2)cc1

RUT-UNI-630c5802-11
0.228

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CC(OCC1CCCCO1)C(=O)N(CCc1ccccc1)Cc1cccnc1

BAR-COM-4e090d3a-55
0.227

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Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.227

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Discussion: