Molecule Details

JAN-GHE-bf40f168-7 View Submission
C=CC(=O)NC1CN(S(=O)(=O)c2c(F)cccc2OCCCNc2ccc(C#N)cn2)C1
Molecular Properties
SMILES:
C=CC(=O)NC1CN(S(=O)(=O)c2c(F)cccc2OCCCNc2ccc(C#N)cn2)C1
MW: 459.503
Fraction sp3: 0.29
HBA: 7
HBD: 2
Rotatable Bonds: 10
TPSA: 124.42
cLogP: 1.64848
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Aliphatic long chain

Activated haloaromatics

Hetero_hetero

O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

LON-WEI-8f408cad-2

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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C=CC(=O)N1C[C@H]2CN(S(=O)(=O)c3c(F)cccc3OCCCNc3ccc(C#N)cn3)C[C@H]2C1

JAN-GHE-bf40f168-3
0.763

View
C=CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2OCCCNc2ccc(C#N)cn2)CC1

JAN-GHE-bf40f168-1
0.722

View
C=CC(=O)N1CC(NS(=O)(=O)c2c(F)cccc2OCCCNc2ccc(C#N)cn2)C1

JAN-GHE-bf40f168-8
0.638

View
C=CC(=O)NC1CN(S(=O)(=O)c2ccccc2-c2ccc(Nc3ccc(C#N)cn3)cc2)C1

JAN-GHE-bf40f168-6
0.443

View
CC1OC(CN2CCN(C(=O)CCl)CC2)C(O)C1OCCCNc1ccc(C#N)cn1

MAK-UNK-af83ef51-25
0.347

View
C=CC(=O)N1C[C@H]2CN(S(=O)(=O)c3ccccc3-c3ccc(Nc4ccc(C#N)cn4)cc3)C[C@H]2C1

JAN-GHE-bf40f168-4
0.320

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COC1CN(C(=O)CCNc2ccc(C#N)cn2)CC1CN1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-26
0.315

View
CC1CC(CN2CCN(C(=O)CCl)CC2)CC(NCCNc2ccc(C#N)cn2)C1

MAK-UNK-af83ef51-23
0.304

View
N#Cc1ccc(NCCNCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)nc1

MAK-UNK-148caf23-8
0.301

View
C=CC(=O)N1CC(NS(=O)(=O)c2ccccc2-c2ccc(Nc3ccc(C#N)cn3)cc2)C1

JAN-GHE-bf40f168-5
0.297

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1CNc1ccc(C#N)cn1

MAK-UNK-148caf23-12
0.295

View
CNC(CNc1ccc(C#N)cn1)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-10
0.291

View
N#Cc1ccc(NCCOc2nc(NCN3CCN(C(=O)CCl)CC3)ccc2C#N)nc1

MAK-UNK-af83ef51-32
0.288

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CNCC1=CC(CNc2ccc(C#N)cn2)(S(=O)(=O)c2cccnc2)C(c2ccccc2F)=C1

MAK-UNK-148caf23-13
0.288

View
CNCc1cc(-c2c(F)cccc2CNc2ccc(C#N)cn2)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-23
0.286

View
C=CC(=O)N1CCN(S(=O)(=O)c2ccccc2-c2ccc(Nc3ccc(C#N)cn3)cc2)CC1

JAN-GHE-bf40f168-2
0.286

View
C=CC(=O)N1CCO[C@@H](c2ccc(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-10
0.284

View
C=CC(=O)N1CCO[C@@H](c2cc(F)c(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-11
0.284

View
CC(CNc1ccc(C#N)cn1)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-9
0.284

View
CNCc1cn(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)c1CNc1ccc(C#N)cn1

MAK-UNK-148caf23-11
0.282

View
C=CC(=O)N1CCO[C@@H](c2ccc(F)c(F)c2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-12
0.281

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

MAK-UNK-30aad1f1-2
0.281

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc(CNc3ccc(C#N)cn3)nc2)c1

MAK-UNK-148caf23-17
0.278

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(CNc3ccc(C#N)cn3)c2)c1

MAK-UNK-148caf23-18
0.278

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cnccc2CNc2ccc(C#N)cn2)c1

MAK-UNK-148caf23-15
0.278

View
C=CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

JAG-SYN-9c2cd0bd-1
0.277

View
O=C(CCl)C1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

BEN-DND-76ad4ac9-2
0.275

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=CCNc2ccc(C#N)cn2)c2cccnc2)c1

MAK-UNK-148caf23-14
0.272

View
CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.272

View
N#Cc1ccc(Nc2ccccc2NC(=O)Nc2cccnc2)nc1

MAK-UNK-30aad1f1-14
0.270

View
N#Cc1ccc(NCNCCOC2CNCC2NC(=O)Nc2cccnc2)nc1

MAK-UNK-51bb34f9-1
0.267

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(CNc3ccc(C#N)cn3)c2)c1

MAK-UNK-148caf23-16
0.267

View
CNCc1cc(-c2cc(CNc3ccc(C#N)cn3)ccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-22
0.267

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

MAK-UNK-30aad1f1-15
0.265

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2CNc2ccc(C#N)cn2)c1

MAK-UNK-148caf23-19
0.265

View
CNCc1cc(-c2ccc(CNc3ccc(C#N)cn3)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-21
0.265

View
CNCc1cc(-c2cccc(CNc3ccc(C#N)cn3)c2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-20
0.263

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N#Cc1ccc(NCc2ccc(NC(=O)Nc3cccnc3)cc2)nc1

MAK-UNK-30aad1f1-7
0.263

View
CC(NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)Nc1ccc(C#N)cn1

MAK-UNK-148caf23-7
0.259

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

MAK-UNK-30aad1f1-3
0.259

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

MAK-UNK-30aad1f1-4
0.256

View
N#Cc1ccc(NC(=O)CC2(c3cccc(Cl)c3)CCCCC2)nc1

WAR-XCH-72a8c209-1
0.254

View
N#Cc1ccc(NCc2ccccc2NC(=O)Nc2cccnc2)nc1

MAK-UNK-30aad1f1-1
0.254

View
N#Cc1ccc(NCc2cccc(NC(=O)Nc3cccnc3)c2)nc1

MAK-UNK-30aad1f1-6
0.254

View
CC1CC(CNCNc2ccc(C#N)cn2)CC(CN2CCN(C(=O)CCl)CC2)C1

MAK-UNK-af83ef51-24
0.254

View
C=CC(=O)NC1CN(Cc2cccc3c(CCNC(=O)c4ccc[nH]4)c[nH]c23)C1

JAN-GHE-6413aaf8-3
0.252

View
O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

LON-WEI-8f408cad-2
0.250

View
O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

AAR-POS-d2a4d1df-32
0.250

View
O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

MAR-TRE-6a44bbf2-4
0.250

View
N#CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

MAK-UNK-10dfa458-27
0.250

View
CC(=O)N1CCO[C@@H](c2cc(F)c(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-8
0.248

View
CC(=O)N1CCO[C@@H](c2ccc(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-7
0.248

View
N#Cc1ccc(NS(=O)(=O)/C=C/c2ccc(Cl)cc2)nc1

MAK-UNK-752736de-7
0.245

View
CC(=O)N1CCO[C@@H](c2ccc(F)c(F)c2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-9
0.244

View
C=CC(=O)NC1CN(CC2=CNC3C=CC(C#N)=CC23)C1

JAN-GHE-bf40f168-11
0.244

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

MAK-UNK-30aad1f1-17
0.243

View
O=C(Cc1c[nH]c2ncccc12)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

SWA-SYN-d2e6fa14-4
0.242

View
O=C(Cc1c[nH]c2ncccc12)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

SWA-SYN-6423ea73-4
0.242

View
N#Cc1c(F)cccc1-c1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

SAD-SAT-bc31ec01-10
0.242

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C#N)c1

LON-WEI-babf2c61-3
0.241

View
Cc1ccc(OCC(=O)Nc2ccc(C#N)cn2)cc1

PET-SGC-cb62ec31-1
0.241

View
C=CC(=O)NC1CN(c2cc(C)cc(F)c2)C(=O)N(c2cnccc2C)C1

AGN-NEW-63f62ae9-2
0.240

View
N#Cc1cccc2c(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc12

ALE-ALC-3d276b90-1
0.239

View
N#Cc1ccc(NCC2(C#Cc3ccccn3)CCCCC2)nc1

WAR-XCH-b0339bbe-16
0.239

View
N#CC1(CS(=O)(=O)N2Cc3ccc(F)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1

BRU-THA-4b053743-1
0.239

View
N#CC1(CS(=O)(=O)N2Cc3ccc(F)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1

ALP-POS-c56c1477-1
0.239

View
CCNc1ncc(C#N)cc1CCN[C@H]1CN(C(C)=O)CCN1S(=O)(=O)c1cccc(Cl)c1

BEN-DND-362d364a-3
0.237

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cnc(F)c4ccccc34)C2)CC1

JOH-UNI-2440d4f3-4
0.236

View
N#Cc1ccc(Nc2cccc(NC(=O)Nc3cccnc3)c2)nc1

MAK-UNK-30aad1f1-8
0.235

View
O=C(CCl)N1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1

BEN-DND-03406596-2
0.234

View
O=C(CCl)N1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1

BEN-DND-76ad4ac9-12
0.234

View
Cc1ccc(/C=C/S(=O)(=O)Nc2ccc(C#N)cn2)cc1

MAK-UNK-752736de-11
0.234

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

MAK-UNK-30aad1f1-9
0.233

View
C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1cc(NCCOC)ncc1C#N

BEN-VAN-d2b455e2-10
0.232

View
N#CC1(CS(=O)(=O)N2Cc3c(F)cc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1

PET-UNK-2337ec19-1
0.232

View
N#CC1(CS(=O)(=O)N2Cc3c(F)cc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1

PET-UNK-2337ec19-3
0.232

View
O=C(C1CO1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

JAG-SYN-9c2cd0bd-12
0.231

View
COC(=O)c1cccc2c(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc12

ALE-ALC-159be365-1
0.231

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

MAK-UNK-30aad1f1-16
0.231

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)cc(Cl)c34)C2)CC1

MAT-POS-81ae2990-8
0.231

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4c(C(=O)O)cccc34)C2)CC1

ALE-ALC-b4762a05-1
0.231

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@H](C(=O)Nc3cncc4c(C(=O)O)cccc34)C2)CC1

ALE-ALC-1b189c66-1
0.231

View
O=S(=O)(c1c(F)cccc1F)N1CCN(CCCl)CC1

JAG-SYN-9c2cd0bd-11
0.231

View
C=CC(=O)NC1CCN(Cc2ccc(F)cc2)CC1

AHN-SAT-02ef6d10-2
0.229

View
COS(=O)(=O)c1cccc2c(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc12

ALE-ALC-6d799671-1
0.228

View
COS(=O)(=O)c1cccc2c(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc12

ALE-ALC-40a91b97-1
0.228

View
CCC(NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)c1ccc(C#N)cn1

MAK-UNK-148caf23-6
0.227

View
*c1ncc(NC(=O)[C@@H]2CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)c2ccccc12

JOH-UNI-7e3f498e-3
0.227

View
O=C(CCl)N1CCN(S(=O)(=O)c2c(F)cccc2F)[C@H](c2ccccc2)C1

JOE-SYG-2c9a1216-1
0.227

View
C#CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

JAG-SYN-9c2cd0bd-2
0.226

View
C=CC(=O)NCCCNc1cccc2cnccc12

LON-WEI-af038623-9
0.226

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4c(C=O)cccc34)C2)CC1

ALE-ALC-e1a61ec1-1
0.226

View
CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

MAK-UNK-6435e6c2-6
0.225

View
N#CC1(CS(=O)(=O)N2Cc3c(F)cc(F)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1

ALP-POS-c56c1477-2
0.225

View
O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1c(F)cccc1F

MAK-UNK-3f402c2b-9
0.225

View
N#Cc1cccc(NC2CCN(C(=O)CCl)C2)c1

TAT-ENA-80bfd3e5-10
0.224

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cnc(C(F)F)c4ccccc34)C2)CC1

JOH-UNI-2440d4f3-2
0.224

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cccc(Cl)c34)C2)CC1

MAT-POS-81ae2990-7
0.224

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cccc(Cl)c34)C2)CC1

MAT-POS-b4d6b7fc-8
0.224

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)CC1

MAT-POS-b4d6b7fc-9
0.224

View

Discussion:

Contributor: Jan, Ghent university - Wed, 01 Apr 2020 08:20:28 +0000