Molecule Details

JUL-TUD-06b2044f-149 View Submission
N#Cc1c(F)ccc(CC(=O)NCc2ccc(Cl)c(F)c2-n2cncn2)c1Cl
Molecular Properties
SMILES:
N#Cc1c(F)ccc(CC(=O)NCc2ccc(Cl)c(F)c2-n2cncn2)c1Cl
MW: 421.03
Fraction sp3: 0.11
HBA: 5
HBD: 1
Rotatable Bonds: 5
TPSA: 83.6
cLogP: 3.58
Covalent Warhead: ✗
Covalent Fragment: ✗

high halogen content (>3)

O=C(Cc1cc(F)cc(F)c1)NCc1cc(Cl)c(Cl)cc1-n1cncn1

JUL-TUD-06b2044f-120
0.327

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O=C(COCc1cc(F)cc(F)c1)NCc1cc(Cl)cc(Cl)c1-n1cncn1

JUL-TUD-06b2044f-150
0.315

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O=C(Cn1cncn1)NCc1cc(F)c(Cl)cc1Cl

JUL-TUD-06b2044f-98
0.278

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O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1Cl

DAR-DIA-6a49afbe-7
0.275

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N#Cc1cccc(NCC(=O)NCc2ccc(-n3cncn3)cc2)c1

AAR-UNI-c25c2f1e-102
0.271

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O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1F

DAR-DIA-6a49afbe-8
0.262

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CCn1cnnc1CNC(=O)Cc1cc(F)c(Cl)cc1Cl

JUL-TUD-06b2044f-115
0.255

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Cc1ccc(CNC(=O)c2cncnc2)c(-n2cncn2)n1

MAR-TRE-a9136c7b-100
0.252

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CCc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-24
0.250

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Cc1nc(CC(=O)NCc2ccc(Cl)c(Cl)c2-c2cnco2)cs1

JUL-TUD-06b2044f-139
0.243

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CSc1nc(N)nc(SCC(=O)Nc2ccc(Cl)cc2)c1C#N

MAR-TRE-6c5ef77a-74
0.243

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CCc1nccn1CCC(=O)NCc1cc(Cl)c(Br)cc1F

JUL-TUD-06b2044f-127
0.239

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CCn1cc(CC(=O)NCc2cc(Cl)c(Cl)cc2OC)c2cnccc21

JUL-TUD-06b2044f-129
0.236

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O=C(Cc1cncc2ccccc12)NCc1ccc(Cl)c(Cl)c1

DAR-DIA-6a49afbe-9
0.235

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COc1cc(Cl)c(Cl)cc1CNC(=O)Cc1cn(C)c2cccc(F)c12

JUL-TUD-06b2044f-35
0.234

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O=C(Cc1cc(Cl)c(Cl)cc1F)NCCC(O)c1cncnc1

JUL-TUD-06b2044f-117
0.233

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N#CC(NC(=O)c1cncnc1)c1ccc(Cl)cc1

MAR-TRE-4f781e27-70
0.232

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CCn1nc(C)c(CC(=O)NCc2cc(Cl)c(Cl)cc2OC)c1C

JUL-TUD-06b2044f-28
0.231

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O=C(NCc1cc(Cl)c(Cl)cc1-n1cncn1)C1COc2ncccc2C1

JUL-TUD-06b2044f-143
0.230

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Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)NCc1ccc(Cl)cc1

AUS-ARG-7cfdce8f-14
0.228

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O=C(CNC(=O)C(=O)Nc1ccc(F)c(Cl)c1)Nc1cccnc1

WIL-UNI-1faa9b10-8
0.226

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O=C(Cc1cc(Cl)c(F)cc1Cl)Nc1ncnc2c(F)c(F)cc(F)c12

JUL-TUD-06b2044f-19
0.226

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O=C(Cc1cc(C(=O)N2CCOCC2)[nH]n1)NCc1cc(Cl)cc(F)c1Cl

JUL-TUD-06b2044f-151
0.226

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COCc1cc(C)nc(SCC(=O)NCc2ccccc2)c1C#N

MAR-TRE-a3327163-30
0.225

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N#CCSCC(=O)Nc1ccc(Cl)cc1

MAR-TRE-a3327163-48
0.222

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O=C(Cc1cccc(Cl)c1)Nc1cncn1-c1ccccc1F

BEN-DND-1e24cf73-5
0.222

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N#Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-21
0.222

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N#Cc1cccc(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)c1

MAR-TRE-9d18ae8c-92
0.222

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Nc1ncncc1CNC(=O)C(=O)Nc1ccc(F)c(F)c1

WIL-UNI-1faa9b10-3
0.221

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N#Cc1cccnc1SCC(=O)Nc1ccc(F)c(Cl)c1

MAR-TRE-6c5ef77a-51
0.220

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O=C(Cc1cc(Cl)cc(Cl)c1F)Nc1cnn2ccncc12

JUL-TUD-06b2044f-96
0.220

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COCc1cc(C)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-6c5ef77a-17
0.219

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CNC(=O)N1CCOCC1

PET-SGC-276eba5a-1
0.218

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

SAD-SAT-f25ee457-3
0.218

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CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-f5c2d31c-6
0.218

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CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-6c5ef77a-47
0.218

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N#Cc1c(F)cccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-15
0.218

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O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)NCc1ccccc1Cl

MAR-TRE-d0525fbf-29
0.217

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O=C(NCc1cc(O)ccc1Cl)c1cncnc1

MAR-TRE-be9ff7d2-90
0.216

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Cn1c([C@@H](NC(=O)Cc2ccncc2)c2ccc(Cl)cc2)nc2ccccc21

BAR-COM-655b106d-4
0.214

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O=C(Cn1ncc2cccnc21)NCc1cc(F)c(Cl)cc1Cl

JUL-TUD-06b2044f-82
0.214

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O=C(O)c1ccc(F)c(CNC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-42
0.214

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O=C(Cc1c[nH]c2ncccc12)NCc1ccc(Cl)cc1

TRY-UNI-1fd04853-7
0.214

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CNC[C@@H](C)C(=O)Nc1cccnc1-n1cncn1

MAR-TRE-9c797165-34
0.214

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N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(-n5cncn5)cc34)C2)CC1

EDJ-MED-378a25ea-5
0.213

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N#Cc1cc(CC(=O)Nc2cncc3ccccc23)cc(Cl)c1F

VLA-UNK-b9c208fe-1
0.212

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccccc1Cl

MAR-TRE-4b834d9a-76
0.212

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O=C(NCc1nnc2ccc(Cl)cn12)c1cncnc1

MAR-TRE-be9ff7d2-89
0.212

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Cc1nc(CC(=O)NCc2ccc(F)c(Cl)c2)no1

JUL-TUD-06b2044f-138
0.212

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N#CCNC(=O)CNCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-10
0.211

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N#Cc1ccc(CNC(=O)Cc2c[nH]c3ncccc23)nc1

TRY-UNI-1fd04853-12
0.211

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Cc1cc(Cl)c(CNC(=O)CCCc2ccc(F)nc2)cc1Cl

JUL-TUD-06b2044f-137
0.211

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Cc1ccn(-c2cc(NCCNC(=O)Cc3ccc(F)cc3)ncn2)n1

MAR-TRE-f5c2d31c-24
0.211

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COCCn1cc(CC(=O)NCc2ccccc2F)c2cccnc21

MAR-TRE-3159af1a-5
0.211

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N#Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1Cl

MAR-TRE-8190bb11-60
0.210

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N#Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-1
0.210

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O=C(Cc1cncc2ccccc12)NCc1cccc(Cl)c1

DAR-DIA-6a49afbe-1
0.210

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Cc1nc(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)no1

MAR-TRE-66ac689e-64
0.210

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CCc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-36
0.209

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Cc1ccncc1CC(=O)NCc1ccc2c(c1)CN(C(=O)C(C)(C)F)C2

BAR-COM-0f94fc3d-11
0.209

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccccc1Cl

MAR-TRE-04c86cea-69
0.209

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O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.208

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O=C(Cn1cnc2ccccc2c1=O)NCCc1c[nH]c2ccc(Cl)cc12

MAR-TRE-fd17a9b8-41
0.208

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N#Cc1ncc(CNC(=O)CCl)c(CNC(=O)CCl)n1

MAK-UNK-72659d64-11
0.208

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccc(F)cc1Cl

MAR-TRE-b77b7921-43
0.208

View
N#CCN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-5
0.208

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N#CCN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-1
0.208

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O=C(NC(C(=O)O)c1ccc(F)c(Cl)c1F)c1cncnc1

MAR-TRE-a9136c7b-36
0.208

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N#Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-3
0.207

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N#Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-28
0.207

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N#Cc1ccnc(CNC(=O)Cc2c[nH]c3ncccc23)c1

TRY-UNI-1fd04853-10
0.207

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CCOc1c(Cl)cc(Cl)cc1CC(=O)Nc1nnc(C)cc1C#N

JUL-TUD-06b2044f-9
0.207

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O=C(Cc1cc(Cl)cc(Cl)c1F)Nc1nccn2ncnc12

JUL-TUD-06b2044f-20
0.207

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O=C(Cc1ccc(F)c(F)c1)NCC1(c2ccc(Cl)c(Cl)c2)CCOCC1

JUL-TUD-06b2044f-118
0.207

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CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCCCC1

PET-SGC-0ecb2cfe-1
0.207

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CCc1nc(SCC(=O)Nc2ccccc2Cl)[nH]c(=O)c1C#N

MAR-TRE-a3327163-92
0.207

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

SAD-SAT-bc31ec01-10
0.207

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O=C(Cc1ccccc1Cl)NCCn1c(=O)n(Cc2ccc(F)cc2)c2cccnc21

MAR-TRE-04c86cea-88
0.207

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N#CCNC(=O)COc1ccc(Cl)cc1

MAR-TRE-6c5ef77a-57
0.207

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1F

JAG-UCB-a3ef7265-2
0.206

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Cc1c(NC(=O)Cc2cccc(Cl)c2F)cnn1C

JAG-UCB-a3ef7265-5
0.206

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CC(=O)NCc1cc(C#N)ccc1CNC(=O)N1CCOCC1

WIL-LEE-1f71e281-1
0.206

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O=C(Cc1cc(Cl)ccc1Cl)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-2
0.206

View
O=C(Cc1cc(Cl)ccc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-24
0.206

View
O=C(Cc1c[nH]c2ncccc12)NCc1ccc(Cl)cn1

TRY-UNI-1fd04853-11
0.206

View
CC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(O)c1c(F)cccc1F

UNK-CYC-68f84b31-14
0.205

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O=C(c1cncc2ccc(F)cc12)N1CCN(Cc2ccc(Cl)cc2Cl)CC1

JUL-TUD-06b2044f-72
0.205

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O=C(Cn1nnnc1CN1CCOCC1)NCc1cc(Cl)c(Cl)cc1F

JUL-TUD-06b2044f-152
0.205

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N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(-n5cncn5)ccc34)C2)CC1

EDJ-MED-378a25ea-3
0.204

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O=C(NCc1ccccc1Cn1cncn1)c1cncnc1

MAR-TRE-8190bb11-82
0.204

View
O=C(NCc1cocn1)NCc1c(F)cc(F)cc1Cl

JUL-TUD-06b2044f-156
0.204

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Cc1ccc(SCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1

AAR-UNI-c25c2f1e-63
0.204

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N#Cc1ccc(CN2CCN(c3cncnc3)C2=O)c(Cl)c1

JUL-TUD-06b2044f-91
0.204

View
O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1

TRY-UNI-1fd04853-9
0.204

View
COCc1cc(C)nc(SCC(=O)Nc2ccc(F)cc2)c1C#N

MAR-TRE-6c5ef77a-32
0.204

View
O=C(NCc1cc(F)c(F)cc1-c1ccncc1)C1(c2ccc(Cl)c(Cl)c2)CC1

JUL-TUD-06b2044f-135
0.204

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O=C(CC1C=CS(=O)(=O)C1)NCc1ccccc1Cl

MAK-UNK-752736de-4
0.202

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NS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc(F)c(F)c2)c1

WIL-UNI-1faa9b10-33
0.202

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CCn1cc(CCNC(C)=O)c2cc(C#N)ccc21

PET-SGC-708ec5d8-1
0.202

View
N#Cc1cccc(NC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-23aa0b97-19
0.202

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Discussion:

Contributor: Julien Hazemann, TU-Dortmund & Idorsia Pharmaceuticals Ltd - Wed, 14 Jul 2021 12:04:53 +0000