Molecule Details

JUL-TUD-06b2044f-9 View Submission
CCOc1c(Cl)cc(Cl)cc1CC(=O)Nc1nnc(C)cc1C#N
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CCOc1c(Cl)cc(Cl)cc1CC(=O)Nc1nnc(C)cc1C#N
MW: 364.05
Fraction sp3: 0.25
HBA: 5
HBD: 1
Rotatable Bonds: 5
TPSA: 87.9
cLogP: 3.54
Covalent Warhead: ✗
Covalent Fragment: ✗

CCOc1c(Cl)cc(Cl)cc1CNc1cncc(C2CC2)c1

JUL-TUD-06b2044f-56
0.309

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

JUL-TUD-06b2044f-20
0.293

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CCOc1cnc(-c2c(C)cc(F)nc2F)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-15
0.258

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CCOc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-fce787c2-1
0.255

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CCOc1cnc(-c2c(C)cc(Cl)nc2F)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-19
0.250

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CCOc1cnc(-c2c(C)ccnc2F)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-18
0.246

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

JUL-TUD-06b2044f-96
0.245

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CCOc1cnc(-c2cnc(F)cc2C)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-17
0.244

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

RAL-THA-2d450e86-28
0.243

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

PET-UNK-dd44aeb6-3
0.243

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CCOc1cc(Cl)c(Cl)cc1CNC(=O)Cc1nc(C)c(C)s1

JUL-TUD-06b2044f-33
0.242

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N#Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

MAK-UNK-6ca90168-23
0.242

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O=C(NCc1cc(Cl)cc(Cl)c1O)c1cncnc1

MAR-TRE-e82e6c98-57
0.242

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CCOc1cnc(-c2c(C)cc(F)nc2Cl)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-16
0.242

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCC(=O)c2ccc(C#N)c([N+](=O)[O-])c2)c1

CHO-MSK-6e55470f-23
0.242

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CCOc1cnc(-c2cnccc2C)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-14
0.241

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-3fc3434e-8
0.238

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-ee5ed7c8-8
0.238

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CCOc1cc(Cl)c(Cl)cc1CNC(=O)CCn1nc(C)cc1C

JUL-TUD-06b2044f-34
0.238

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CCOc1cnc(-c2cnc(Cl)cc2C)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-20
0.237

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Cc1ccnn1-c1cc(Cl)cc(Cl)c1OCC(=O)Nc1cncc2cnccc12

JUL-TUD-06b2044f-84
0.237

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

JUL-TUD-06b2044f-150
0.236

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

VLA-UNK-b9c208fe-1
0.236

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

RAL-THA-2d450e86-21
0.235

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CCCCOc1ccc(Cl)cc1CC(=O)Nc1cnccc1C

EDG-MED-0da5ad92-7
0.233

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Cc1cc(Cl)ccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-6c5ef77a-96
0.233

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O=C(Cc1cc(Cl)cc(Cl)c1)Nc1nncs1

JAG-UCB-cedd89ab-3
0.233

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

JIN-POS-6dc588a4-24
0.230

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CCOC(=O)COc1nc2c(cc1C#N)CCC2

MAR-TRE-1c920f6f-68
0.229

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CCNc1ccc(C#N)c(Cc2cc(OCC(=O)Nc3cccnc3)ccc2Cl)n1

BEN-VAN-ed886787-11
0.229

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Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1

EDG-MED-0da5ad92-13
0.228

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Cc1ccnc(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-2
0.228

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Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

ALP-POS-95b75b4d-9
0.227

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COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1CC1CC(=O)N1

EDJ-MED-50011917-3
0.226

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CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-1
0.225

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N#Cc1ccsc1NC(=O)CCCOc1ccc(Cl)cc1Cl

MAR-TRE-6c5ef77a-43
0.225

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CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

PET-SGC-175e168c-1
0.225

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CC(=O)c1cc(Cl)cc(NC(=O)Cc2cnccc2C)c1

NAU-LAT-3f5f3993-6
0.224

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Cc1ccncc1CC(=O)Nc1cc(Cl)cc(C(N)=O)c1

NAU-LAT-3f5f3993-7
0.224

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N#Cc1cc(Cl)ccc1OCC(=O)O

MAR-TRE-6c5ef77a-77
0.224

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Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-15
0.223

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N#Cc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

PET-UNK-6314f867-3
0.223

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COC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-8
0.223

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1Cl

MAR-TRE-1c920f6f-26
0.223

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CCNc1ccc(C#N)c(NC(=O)Cc2c[nH]c3ncccc23)c1

ANT-DIA-3c79be55-3
0.222

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc2oc(S(N)(=O)=O)cc12

NAU-LAT-0543f7f2-8
0.222

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COc1c(Cl)cc(Cl)cc1CN(CC1COC1)C(=O)Cn1nnc2c1CCCC2

JUL-TUD-06b2044f-70
0.222

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

JUL-TUD-06b2044f-139
0.222

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COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)noc2c1

EDJ-MED-c8e7a002-1
0.221

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2F)s1

JAG-UCB-a3ef7265-10
0.221

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Cc1c(Cl)cccc1NC(=O)COc1ccc(C#N)cc1

MAR-TRE-1c920f6f-91
0.221

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Cc1ccnc(N)c1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-18
0.221

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C=C(COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1)c1csc(C(C)C)n1

CHO-MSK-6e55470f-3
0.220

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O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12

MAT-POS-3cc264b0-1
0.220

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O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12

EDJ-MED-50fe53e8-1
0.220

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COc1ccc(Cl)c(C)c1CNC(=O)Cc1cc(Cl)cs1

JUL-TUD-06b2044f-38
0.220

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CCOC(=O)CSc1nc2c(cc1C#N)CCCC2

MAR-TRE-1c920f6f-17
0.220

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CCOc1cc(-c2cnccc2C)cn(-c2cc(Cl)cc(C(=O)Nc3ccco3)c2)c1=O

BEN-VAN-5787f7d3-9
0.220

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N#Cc1nc(NC(=O)CCl)c(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-17
0.220

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CCOC(=O)c1cc(-c2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)n[nH]1

MAT-POS-f42f3716-9
0.219

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COc1ccc2cccc(CC(=O)Nc3c(F)ccnc3F)c2c1

BAR-COM-0f94fc3d-39
0.219

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N#Cc1cc(C#N)c(SCC(=O)Nc2cccnc2Cl)nc1N

MAR-TRE-d0525fbf-93
0.219

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N#Cc1cnc(SCC(=O)Nc2ccc(Cl)c(Br)c2)nc1N

MAR-TRE-6c5ef77a-45
0.219

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N#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-4
0.219

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Cc1cc(N)ncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-17
0.219

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Cc1cc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)ncn1

MAR-TRE-1c920f6f-12
0.218

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N#Cc1ccccc1NC(=O)Cc1c[nH]c2ncccc12

ANT-DIA-3c79be55-1
0.218

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O=C(Cc1cccc(Cl)c1)Nc1nccc2[nH]ncc12

MAT-POS-199e2e7c-2
0.218

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Cc1cc(C(F)(F)F)nc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c12

EDJ-MED-c8e7a002-5
0.217

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Cc1nnc(SCC(=O)Nc2sccc2C#N)s1

MAR-TRE-a3327163-50
0.216

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ncc[nH]2)c1

RAL-THA-6b94ceba-1
0.216

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COC(=O)COc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-60
0.216

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

MAK-UNK-72659d64-9
0.216

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CCOC(=O)CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-1c920f6f-15
0.216

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

JUL-TUD-06b2044f-19
0.216

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Cc1csc(NC(=O)CSc2ncccc2C#N)n1

MAR-TRE-6c5ef77a-14
0.216

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C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc([C@@H](C)O)[nH]n1

LON-WEI-1908424e-5
0.216

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2)n1C

JAG-UCB-a3ef7265-15
0.215

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCS(N)(=O)=O)c1

NAU-LAT-0543f7f2-5
0.215

View
COc1ccncc1NC(=O)Cc1ccc(Cl)c2cccnc12

BAR-COM-0f94fc3d-54
0.215

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2nnc[nH]2)c1

RAL-THA-6b94ceba-10
0.215

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COc1ccc(C(=O)CSc2nc(C)ccc2C#N)cc1OC

MAR-TRE-0fda4e82-82
0.214

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ncn[nH]2)c1

RAL-THA-6b94ceba-2
0.214

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CCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-64
0.214

View
CCNc1cc(CN2CCN(C(=O)CCl)CC2)c(C#N)cn1

DAV-CRI-d1e0885a-2
0.214

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Cc1c(Cl)cccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-0fda4e82-89
0.214

View
Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1

EDG-MED-0da5ad92-12
0.213

View
Cc1ccncc1CC(=O)Nc1cc(Cl)cc(C(=O)O)c1

NAU-LAT-3f5f3993-8
0.212

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

JUL-TUD-06b2044f-138
0.212

View
COc1cc(N)cnc1NC(=O)COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

CHO-MSK-6e55470f-10
0.212

View
N#Cc1nccc(NC(=O)CCl)n1

MAK-UNK-72659d64-1
0.212

View
Cc1nn(C)c2[nH]nc(NC(=O)Cc3cccc(Cl)c3)c12

EDJ-MED-c8e7a002-6
0.212

View
O=C(Cc1c[nH]c2cccc(Cl)c12)Nc1c(F)ccnc1F

BAR-COM-0f94fc3d-22
0.212

View
COC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-6
0.211

View
COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

MAT-POS-c9973a83-1
0.210

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

BRU-LEF-ae0885ba-1
0.210

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-4
0.210

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

PAU-UNI-52c0427f-1
0.210

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C(N)=O)c1

RAL-THA-6b94ceba-6
0.210

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CCOC(=O)c1c(NC(=O)CC#N)sc2c1CCCCC2

MAR-TRE-1c920f6f-69
0.210

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Discussion:

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