Molecule Details

JUL-TUD-06b2044f-95 View Submission
O=C(Cc1cc(Cl)c(F)cc1F)Nc1cncc2c1cnn2CC1CCO1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Cc1cc(Cl)c(F)cc1F)Nc1cncc2c1cnn2CC1CCO1
MW: 392.09
Fraction sp3: 0.28
HBA: 5
HBD: 1
Rotatable Bonds: 5
TPSA: 69.04
cLogP: 3.33
Covalent Warhead: ✗
Covalent Fragment: ✗

halogenated ring

Oxetanes, thietanes

O=C(Cc1cc(Cl)c(F)cc1F)NC1CCOc2cc(Cl)c(F)cc21

JUL-TUD-06b2044f-32
0.340

View
Cn1ncc2c(NC(=O)Cc3cccc(Cl)c3)cncc21

RUB-POS-1325a9ea-15
0.337

View
Cc1nn(CC2CC2)cc1NC(=O)Cc1cc(Cl)c(Cl)cc1F

JUL-TUD-06b2044f-18
0.327

View
O=C(Cc1cc(Cl)c(F)cc1F)NC1COc2nccc(Cl)c21

JUL-TUD-06b2044f-37
0.324

View
O=C(Cc1cc(Cl)c(F)cc1F)NC1COc2cc(Cl)cc(F)c21

JUL-TUD-06b2044f-36
0.324

View
O=C(Cc1cc(Cl)ccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-25
0.314

View
O=C(Cc1cc(Cl)ccc1F)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-1
0.314

View
COc1ccncc1NC(=O)Cc1cc(F)c(F)cc1F

BAR-COM-0f94fc3d-34
0.303

View
O=C(Cc1ccc(F)c(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-6
0.298

View
CS(=O)(=O)NCc1cc(Cl)c(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-df536be7-5
0.294

View
O=C(Cc1cc(Cl)c(F)cc1Cl)Nc1cnnn1CC1CC1

JUL-TUD-06b2044f-86
0.292

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c(F)cccc12

JIN-POS-6dc588a4-13
0.291

View
O=C(Cc1cc(F)ccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-26
0.291

View
Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-27
0.288

View
O=C(Cc1ccc(Cl)c(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-9
0.286

View
O=C(Cc1cc(F)c(F)c(Cl)c1)Nc1cncc2ccccc12

VLA-UNK-9a7dc93f-1
0.283

View
Cc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

RUB-POS-1325a9ea-4
0.283

View
O=C(Cc1cccc(Cl)c1Cl)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-3
0.282

View
O=C(Cc1cc(Cl)c(F)c(Cl)c1)Nc1cncc2ccccc12

VLA-UNK-b9c208fe-2
0.282

View
Cn1ncc2c(NC(=O)C3Cc4c(ccc(Cl)c4Cl)O3)cncc21

JUL-TUD-06b2044f-93
0.281

View
O=C(Cc1cc(Cl)cc(CC2CC(=O)N2)c1)Nc1cncc2ccccc12

EDJ-MED-50011917-1
0.278

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

EDJ-MED-50011917-3
0.277

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O=C(Cc1cc(Cl)ccc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-24
0.276

View
O=C(Cc1cccc(Cl)c1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-19
0.276

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

PET-UNK-dd44aeb6-2
0.276

View
Cc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1OC1CC(=O)N1

EDJ-MED-50011917-2
0.275

View
O=C(Cc1cc(Cl)ccc1CNCC(=O)NC1CC1)Nc1cncc2ccccc12

ALP-POS-d7944b10-8
0.275

View
CS(=O)(=O)Nc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F

PET-UNK-c6bcc80b-7
0.274

View
CC(CSC1CCOC1C)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAK-UNK-ffc90da7-9
0.273

View
O=C(Cc1cc(Cl)cc2c1OCC2)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-3
0.272

View
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2cnccc12

VLA-UNK-82501c2c-1
0.272

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Cc1ccc2c(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)cncc2c1

ALF-EVA-0b412456-3
0.270

View
COC(=O)Nc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MIC-UNK-df9dcda8-4
0.270

View
O=C(Cc1ccncc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-34
0.269

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c(Cl)cccc12

MAT-POS-bb423b95-9
0.269

View
CS(=O)(=O)Nc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MIC-UNK-df9dcda8-1
0.268

View
O=C(Cc1ccccc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-36
0.267

View
O=C(Cc1ccccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-37
0.267

View
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2ccncc12

VLA-UNK-82501c2c-2
0.267

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2sccc12

JIN-POS-6dc588a4-22
0.267

View
O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccc(Cl)cc12

ALF-EVA-0b412456-1
0.267

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1OCO2

EDJ-MED-a364e151-3
0.267

View
NC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-1
0.266

View
NC(=O)Nc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MIC-UNK-df9dcda8-3
0.266

View
Cc1ccc2occ(CC(=O)Nc3cncc4ccccc34)c2c1

BAR-COM-0f94fc3d-47
0.265

View
O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

PET-UNK-f4e47ebd-6
0.265

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2sncc12

PET-UNK-b1ef24dc-4
0.264

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2oncc12

PET-UNK-b1ef24dc-3
0.264

View
Cc1cccc2c(NC(=O)Cc3cccc(Cl)c3)cncc12

RUB-POS-1325a9ea-5
0.264

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

PET-UNK-dd44aeb6-3
0.264

View
Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2

BAR-COM-0f94fc3d-28
0.264

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

RAL-THA-2d450e86-28
0.264

View
CC(=O)Nc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-4
0.264

View
CNCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

BEN-DND-d1eb1f41-4
0.264

View
CC1(C(=O)Nc2cncc3cc(F)ccc23)CN(CC(=O)NC2CC2)S(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-dac03e7f-6
0.263

View
Cc1ccncc1NC(=O)Cc1cc(F)cc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-2
0.263

View
Cc1ccncc1NC(=O)Cc1ccc(Cl)c(OC2CC(=O)N2)c1

RAL-THA-901e9a10-8
0.263

View
O=C(Nc1cncc2ccncc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

EDJ-MED-611d11e7-12
0.263

View
O=C(Nc1cncc2ccncc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

PET-UNK-f4e47ebd-5
0.263

View
O=C(Nc1cncc2ccncc12)C1CCOc2cc(F)c(Cl)cc21

MAT-POS-a5ef2d74-1
0.263

View
O=C(Nc1cncc2ccncc12)[C@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-ec6d90b7-3
0.263

View
Cc1ccncc1NC(=O)Cc1ccccc1N

JOH-UNI-abfda500-6
0.263

View
Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

EDG-MED-0da5ad92-8
0.263

View
Cc1ccncc1NC(=O)Cc1ccccc1N

ANN-UNI-98d2bf15-1
0.263

View
Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

TRY-UNI-2eddb1ff-2
0.263

View
N#CC1(CS(=O)(=O)NCc2cc(Cl)c(Cl)cc2CC(=O)Nc2cncc3ccccc23)CC1

ALP-POS-bb8a3193-7
0.262

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Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl

RAL-THA-2d450e86-8
0.262

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(F)ccc12

JIN-POS-6dc588a4-11
0.262

View
CN(C)Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

BEN-DND-d1eb1f41-6
0.261

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(C(=O)NC3CC3)ccc12

MAT-POS-90fd5f68-8
0.261

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

PET-UNK-03fd2068-2
0.261

View
CCc1ccc2c(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)cncc2c1

ALF-EVA-0b412456-4
0.260

View
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2ccccc12

MAT-POS-23a8a11a-1
0.260

View
O=C(Cc1cccc(Cl)c1CO)Nc1cncc2ccccc12

MAK-UNK-c749d764-32
0.259

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Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-29385cc1-3
0.259

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Cc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-c20a539d-6
0.259

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CN(C)c1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F

PET-UNK-d899bab6-2
0.259

View
COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F

MAT-POS-29385cc1-2
0.259

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(C(=O)NC3CC3)cc12

MAT-POS-90fd5f68-26
0.259

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CS(=O)(=O)NCc1c(F)cc(F)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-df536be7-1
0.259

View
O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccccc12

ALP-POS-3b848b35-2
0.258

View
O=C(Cc1cc(Cl)ccc1CNS(=O)(=O)C1COC1)Nc1cncc2ccccc12

ALP-POS-d7944b10-17
0.258

View
O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccccc12

MAT-POS-3b92565d-3
0.258

View
O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccccc12

EDJ-MED-7320d5d2-1
0.258

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NCc1ccc2cncc(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)c2c1

ALF-EVA-0b412456-5
0.258

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O=C(Cc1cc(F)ccc1F)Nc1cnccc1O

MAR-TRE-7f7bb9f0-91
0.257

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cnccc12

MAT-POS-bb423b95-1
0.257

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

RAL-THA-2d450e86-21
0.257

View
COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F

MAT-POS-29385cc1-1
0.257

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COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F

PET-UNK-b38839dc-1
0.257

View
Cn1nncc1NC(=O)Cc1c(Cl)ccc(Cl)c1OCC1CCO1

JUL-TUD-06b2044f-94
0.257

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

VLA-UNK-b9c208fe-1
0.257

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(F)cc21

ALP-UNI-3735e77e-3
0.256

View
CS(=O)(=O)Oc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F

PET-UNK-7fb4f80a-4
0.256

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(F)cc21

RAL-THA-05e671eb-11
0.256

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2occc12

PET-UNK-7f7e354d-7
0.255

View
O=C(Cc1cccc(F)c1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-23
0.255

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

JUL-TUD-06b2044f-96
0.255

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

EDJ-MED-611d11e7-6
0.254

View
O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-ec6d90b7-7
0.254

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Discussion:

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