Molecule Details

JOH-UNI-522b0723-9 View Submission
CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCN1C
Molecular Properties
SMILES:
CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCN1C
MW: 335.411
Fraction sp3: 0.32
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 72.26
cLogP: 2.34588
Covalent Warhead: ✔️
Covalent Fragment: ✗

N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCO1

JOH-UNI-522b0723-11
0.718

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CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCN1

JOH-UNI-522b0723-8
0.705

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

JOH-UNI-522b0723-10
0.649

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

JOH-UNI-522b0723-12
0.622

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CC1OCCN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)C1C

JOH-UNI-522b0723-13
0.576

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CC1NCCN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)C1C

JOH-UNI-522b0723-7
0.552

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N#Cc1ncc(N2CCCOCC2)cc1C(=O)Nc1cccnc1

JOH-UNI-abdb2f0c-2
0.468

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N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(N)=O

MAR-TRE-0fda4e82-84
0.330

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N#Cc1ccc(Nc2cncc(NC(=O)Nc3ccccc3)c2)nc1

MAK-UNK-30aad1f1-16
0.316

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O=C(Nc1ccccc1)c1ccccc1O

CLI-UNI-032f7715-2
0.316

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CCNc1ncc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-1
0.315

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Cc1c(C(=O)Nc2ccccc2)cnc2nc(SCC#N)nn12

MAR-TRE-a3327163-66
0.310

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N#Cc1cc(C(=O)Nc2ccccc2)c(NC(=O)c2cncnc2)nc1SCC(=O)O

MAR-TRE-4f781e27-98
0.302

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O=C(Nc1ccccc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-7
0.301

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O=C(Nc1ccccc1)c1cc(Cl)ccc1CNC1=CC=CC1

CAS-DEP-e179b1f5-3
0.296

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N#Cc1ccc(Nc2ccc(NC(=O)Nc3ccccc3)cn2)nc1

MAK-UNK-30aad1f1-17
0.293

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O=C(Nc1ccccc1)C1CCN(CCCl)CC1

JAG-SYN-9c2cd0bd-9
0.291

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CN(C)c1cnc(Cl)c(NC(=O)Nc2ccccc2)c1

SID-ELM-8b394441-7
0.286

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N#Cc1ccc(NCc2cncc(NC(=O)Nc3ccccc3)c2)nc1

MAK-UNK-30aad1f1-3
0.283

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CCNc1ccc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-2
0.283

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CN1CCN(c2ccc(NC(=O)c3cc(=O)[nH]c4ccccc34)cc2)CC1

KRI-MAR-d2e3ef86-15
0.282

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

JAG-SYN-9c2cd0bd-7
0.281

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CN(C)c1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-7
0.279

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CNc1cnc(Cl)c(NC(=O)Nc2ccccc2)c1

SID-ELM-8b394441-6
0.278

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

JAG-SYN-9c2cd0bd-4
0.276

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.272

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CNc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-6
0.271

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N#Cc1ccc(NCc2ccc(NC(=O)Nc3ccccc3)cn2)nc1

MAK-UNK-30aad1f1-2
0.270

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Nc1cnc(Cl)c(NC(=O)Nc2ccccc2)c1

SID-ELM-8b394441-5
0.270

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COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)Nc2cccnc2)c1OC

MAR-TRE-2fd8122f-55
0.269

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CN1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-44
0.268

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O=C(Nc1ccccc1)Nc1cncc(N2CCN(C(=O)Cc3c[nH]c4ncccc34)CC2)c1

MAK-UNK-de8f6d00-7
0.267

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O=C(Nc1ccccc1)c1ccccc1

CHR-SOS-7098f804-9
0.267

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N#Cc1ccc(NCc2ccncc2NC(=O)Nc2ccccc2)nc1

MAK-UNK-30aad1f1-4
0.267

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O=C(Nc1ccccc1)c1cccc(Cl)c1

CHR-SOS-7098f804-8
0.265

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N#Cc1ccc(Nc2ncccc2NC(=O)Nc2ccccc2)nc1

MAK-UNK-30aad1f1-9
0.265

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

CAS-DEP-167c18e3-2
0.263

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

JOH-SUS-bab12148-1
0.263

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COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-53
0.262

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Nc1ccccc1C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-4b834d9a-64
0.260

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Nc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-5
0.259

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

JAG-SYN-9c2cd0bd-3
0.258

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O=C(Nc1ccccc1)C1CCN(C(=O)C2OC2c2cccnc2)CC1

BEN-DND-031a96cc-3
0.257

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Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-13
0.257

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CC(Br)NC(=O)Nc1ccccc1

MAX-MCD-16e3709a-1
0.256

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N#Cc1cncc(NC(=O)Nc2cccnc2)c1

CHR-SOS-363cfb78-1
0.256

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

BEN-DND-031a96cc-5
0.255

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N#Cc1ncc(N2CCCOCC2)cc1Cl

JOH-UNI-9dc98897-6
0.253

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N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.253

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N#Cc1ccc(Nc2ccncc2NC(=O)Nc2ccccc2)nc1

MAK-UNK-30aad1f1-15
0.252

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O=C(Nc1ccccc1)c1cccc2[nH]c(NCc3ccccc3O)nc12

SWA-SYN-40d44a84-3
0.252

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br

KEI-TRE-d5e2018a-10
0.252

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CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)CC1

MAR-TRE-fd17a9b8-56
0.252

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CNc1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-2
0.250

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

JOH-UNI-c7afdb96-12
0.250

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N#Cc1ccc(NC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-9
0.250

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CC1COCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-1
0.250

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O=C(Nc1cccnc1)c1cc(Cl)ccc1-c1ccccc1

CHR-SOS-7098f804-14
0.250

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O=C(Nc1cccnc1)c1cc(Cl)ccc1Oc1ccccc1

CHR-SOS-7098f804-16
0.250

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N#CCSCC(=O)Nc1ccccc1

MAR-TRE-14ce9fd6-61
0.250

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CCNc1ncc(C#N)cc1N(CN1CCC(C)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-23
0.248

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1O

KEI-TRE-d5e2018a-61
0.248

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CN(C)c1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-3
0.247

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

JAG-SYN-9c2cd0bd-14
0.247

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Cc1ncncc1NC(=O)Nc1ccccc1

HAN-NEW-5f56c3bc-1
0.247

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F

KEI-TRE-d5e2018a-9
0.245

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Cc1cnc2c(c1)N(C(=O)Nc1ccccc1)N(C(=O)NC1CC1)C2

ASH-UNK-40b46b30-12
0.245

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O=C(Nc1cccnc1)c1cc(Cl)cc(-c2ccccc2)c1O

CHR-SOS-7098f804-13
0.245

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CC(=O)Nc1cccc(N2CCC(CCl)C2)c1

MAK-UNK-c8c8f7e2-23
0.245

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CC(=O)Nc1cccc(N2CCC(O)C2)c1

MAK-UNK-c8c8f7e2-27
0.244

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

MAR-TRE-6a44bbf2-86
0.244

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

LON-WEI-120e5cf5-15
0.244

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CCNc1ncc(C#N)cc1N(CCN1CCC(O)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-25
0.244

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O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1cccnc1

SAD-SAT-135344c3-8
0.243

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O=C(Nc1cccnc1)c1cnc(C2CCOCC2)[nH]c1=O

MAR-TRE-2fd8122f-7
0.243

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N#Cc1ncc(N2CCCOCC2)cc1-c1ncco1

JOH-UNI-abdb2f0c-4
0.242

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

BEN-DND-031a96cc-4
0.242

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N#Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-15
0.242

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O=C(Nc1ccccc1)Nc1cncn2nccc12

SID-ELM-2583a2cd-22
0.242

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O=C(c1ccccc1)N1CCC(Nc2ccccc2)C1

ZAC-WAB-0847d168-1
0.242

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

AAR-POS-0daf6b7e-32
0.241

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(Cl)cc1Cl

MAR-TRE-2fd8122f-86
0.241

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O=C(Nc1ccccc1)Nc1ccc(N2CCN(C(=O)Cc3c[nH]c4ncccc34)CC2)nc1

MAK-UNK-de8f6d00-8
0.241

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N#Cc1ncc(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc12

RAL-THA-b00e3cbf-1
0.241

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)cs1

KEI-TRE-d5e2018a-52
0.240

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O=C(Nc1cccnc1)c1ccc(N2CCCOCC2)cn1

JOH-UNI-abdb2f0c-1
0.240

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Cc1ccncc1NC(=O)c1ccncc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-15
0.240

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CCNc1ncc(C#N)cc1N(CN1CCC(O)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-6
0.239

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O=C(Nc1ccccc1)c1ccc2[nH]ccc2c1

NAU-LAT-64f4b287-8
0.239

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

JAG-SYN-9c2cd0bd-8
0.239

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Nc1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-1
0.239

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COC(=O)CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3F)cn2)CC1

MAR-TRE-74c6519b-96
0.239

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O=C(Nc1ccccc1)Nc1cccnc1Cl

SID-ELM-8b394441-3
0.239

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

MAR-TRE-dab8f6ea-3
0.239

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Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

MAR-TRE-67513f76-51
0.238

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CCNc1ncc(C#N)cc1NC(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-1
0.238

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N#Cc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-24
0.238

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CC1CN(c2ccccc2F)CCN1C(=O)c1c(Cl)cncc1Cl

UNK-UNK-2ede4078-97
0.238

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CC(=O)Nc1cnccc1-c1ccc(NC(=O)Nc2ccccc2)cn1

MAK-UNK-129dcd6f-8
0.238

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Cc1ccncc1NC(=O)c1ccc(NC(=O)Nc2ccccc2)cn1

MAK-UNK-129dcd6f-17
0.238

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Discussion:

Contributor: John SPENCER, University of Sussex - Wed, 25 Mar 2020 12:15:35 +0000