Molecule Details

JUL-TUD-06b2044f-88 View Submission
Cc1nnc2cncc(NC(=O)C3COc4ccc(Cl)c(Cl)c43)n12
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
Cc1nnc2cncc(NC(=O)C3COc4ccc(Cl)c(Cl)c43)n12
MW: 363.03
Fraction sp3: 0.2
HBA: 6
HBD: 1
Rotatable Bonds: 2
TPSA: 81.41
cLogP: 2.85
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Nc1cncn1CC1CC1)C1COc2ccc(Cl)c(Cl)c21

JUL-TUD-06b2044f-87
0.527

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CO[C@@]1(C(=O)Nc2cncc3nnc(C)n23)CCOc2ccc(Cl)cc21

EDJ-MED-d2def222-1
0.427

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)c(Cl)c21

RAL-THA-f8a0f917-1
0.350

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)c(Cl)c21

EDJ-MED-e4b030d8-10
0.330

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)c(Cl)c21

RAL-THA-05e671eb-27
0.330

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CN1CCc2c(NC(=O)C3CCc4ccc(Cl)c(Cl)c43)cncc21

JUL-TUD-06b2044f-12
0.299

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O=C(Nc1cncn1C1CC1)C1CCOc2ccc(Cl)c(F)c21

JOH-UNI-04a01eac-3
0.287

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CCn1nncc1NC(=O)C1c2cc(Cl)c(Cl)cc2OCC1C

JUL-TUD-06b2044f-8
0.283

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Cc1c(Cl)ccc2c1C(C(=O)Nc1nncn1C1CC1)CCO2

RAL-THA-f8a0f917-2
0.280

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Cc1nnc(NC(=O)C2CCOc3ccc(Cl)c(F)c32)n1C1CC1F

JOH-UNI-d0d90dc1-4
0.279

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O=C(Nc1cnnn1C1CC1)[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-c61058a9-27
0.279

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CO[C@@]1(C(=O)Nc2cncc3nncn23)CCOc2ccc(Cl)cc21

EDJ-MED-d2def222-2
0.278

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O=C(Nc1nncn1C1CC1F)C1CCOc2ccc(Cl)c(F)c21

JOH-UNI-d0d90dc1-1
0.278

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O=C(Nc1cncc2c1CCN2CCO)C1COc2c(Cl)cc(Cl)cc21

JUL-TUD-06b2044f-103
0.274

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Cc1nnc(NC(=O)[C@@H]2COc3ccc(Cl)cc32)n1C1CC1

JAG-UCB-c61058a9-1
0.274

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Cc1nnc(NC(=O)C2COc3ccc(Cl)cc32)n1C1CC1

JAG-UCB-47403a7c-1
0.274

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Cc1c(Cl)ccc2c1[C@H](C(=O)Nc1cncc3ccccc13)CCO2

EDJ-MED-e4b030d8-8
0.268

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Cc1c(Cl)ccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-29
0.268

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Cc1cccc2ncc(NC(=O)C3CCOc4ccc(Cl)cc43)n12

MAT-POS-51833a24-3
0.268

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O=C(Nc1cnnn1C1CC1)[C@@H]1COc2ccc(Br)cc21

JAG-UCB-c61058a9-28
0.267

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Cc1ccn2c(NC(=O)C3CCOc4ccc(Cl)cc43)cnc2c1

MAT-POS-51833a24-5
0.265

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Cn1ncc(NC(=O)C2COc3cc(Cl)c(Cl)cc32)c1C1CC1

JUL-TUD-06b2044f-10
0.264

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O=C(Nc1ccc2cncc(F)c2c1)C1COc2ccc(Cl)cc21

ALF-EVA-a24cc7ce-4
0.261

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COc1c(Cl)ccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-30
0.261

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O=C(CC1CCCCC1)Nc1cncc2nccn12

SID-ELM-2583a2cd-2
0.260

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)c(F)c21

JOH-UNI-04a01eac-1
0.259

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CC(C)n1cc(NC(=O)[C@@H]2COc3ccc(Cl)cc32)nn1

JAG-UCB-c61058a9-14
0.257

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Cn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-4
0.255

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Cc1ccc2ncc(NC(=O)C3CCOc4ccc(Cl)cc43)n2c1

MAT-POS-51833a24-2
0.252

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Cc1cccn2c(NC(=O)C3CCOc4ccc(Cl)cc43)cnc12

MAT-POS-51833a24-4
0.250

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CC(C)n1ncnc1NC(=O)[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-c61058a9-5
0.250

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N#Cc1c(Cl)ccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-31
0.248

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O=C(NCCOc1cncc2cnccc12)C1COc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-41
0.246

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)c(F)c21

RAL-THA-05e671eb-28
0.246

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O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc21

MIC-UNK-deda7a44-5
0.245

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O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc21

NAU-LAT-8502cac5-2
0.245

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O=C(Nc1nncn1C1CC1)[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-c61058a9-18
0.245

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CC(C)n1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-2
0.243

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CCn1cncc1NC(=O)C1c2cc(Cl)cc(Cl)c2OCC1C

JUL-TUD-06b2044f-55
0.243

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CCn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-3
0.243

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O=C(Nc1cncc2ccccc12)C1COc2c(Cl)cccc21

FRA-DIA-c7e803f4-1
0.243

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O=C(Nc1cncc2ccccc12)[C@H]1COc2c(Cl)cccc21

FRA-DIA-0fa076fe-1
0.243

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O=C(Nc1cncs1)C1COc2c(F)c(Cl)cc(Cl)c21

JUL-TUD-06b2044f-76
0.243

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O=C(Nc1nccc2cnccc12)C1COc2ccc(Cl)cc21

ALF-EVA-a24cc7ce-8
0.241

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O=C(Nc1cnc2ccccn12)[C@@H]1CCOc2cc(Cl)c(Cl)cc21

BEN-DND-02317c5c-2
0.239

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Cc1ccc2c(c1)[C@@H](C(=O)Nc1nncn1C1CC1)CCO2

EDG-MED-a20b5824-1
0.239

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Cn1c(NC(=O)[C@@H]2COc3ccc(Cl)cc32)nnc1C1CC1

JAG-UCB-c61058a9-3
0.239

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Cc1cc2c(cc1C)[C@H](C(=O)Nc1cccnc1)CO2

JAG-UCB-a3ef7265-7
0.238

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O=C(Nc1cncn1-c1ncccn1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-6
0.237

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CC1COc2cc(Cl)c(Cl)cc2C1C(=O)Nc1cnnn1CC1CC1

JUL-TUD-06b2044f-7
0.237

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

JUL-TUD-06b2044f-93
0.237

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Cc1c(C(F)F)ncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1Cl

JOH-UNI-1b27fa5e-5
0.237

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O=C(Nc1cnnn1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-22
0.236

View
CNc1cncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1C

MAT-POS-afb6844f-1
0.236

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O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-bbbbc21a-2
0.236

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O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-f7918075-2
0.236

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O=C(Nc1cncc2ccccc12)[C@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-2
0.236

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O=C(Nc1cncc2ccccc12)[C@@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-1
0.236

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Cc1c(N)cncc1NC(=O)C1CCOc2ccc(Cl)cc21

MAT-POS-7ddaf7de-4
0.236

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O=C(Nc1cncn1C1CC1)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-1
0.236

View
O=C(Nc1cncn1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-3e029fdc-1
0.236

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COc1ccn2c(NC(=O)C3CCOc4ccc(Cl)cc43)cnc2c1

MAT-POS-51833a24-6
0.235

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O=C(Nc1cncn1-c1cncnc1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-3
0.235

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Cc1nnc(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)n1C1CC1

JAG-UCB-c61058a9-44
0.234

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O=C(Nc1nncn1C1CC1)[C@@H]1COc2ccc(Br)cc21

JAG-UCB-c61058a9-19
0.234

View
O=C(Nc1cncn1-c1cccnc1)C1CCOc2ccc(Cl)cc21

MAT-POS-a54ce14d-1
0.233

View
O=C(Nc1cncn1-c1cccnc1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-4
0.233

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1COc2ccc(Cl)cc21

MAR-UCB-6ab2ec87-5
0.232

View
O=C(Nc1cnc2ccccn12)[C@@H]1COCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-7
0.232

View
O=C(Nc1cnccc1CO)[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-a3ef7265-3
0.231

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CN1CCc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2C1

BEN-DND-a7517465-9
0.231

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CN1CCc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2C1

BEN-DND-c852c98b-9
0.231

View
O=C(Nc1nncn1-c1ccccc1)C1COc2ccc(Cl)cc21

NAU-LAT-8502cac5-6
0.230

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O=C(Nc1cccc2cnccc12)C1COc2ccc(Cl)cc21

ALF-EVA-a24cc7ce-1
0.230

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CC(=O)NCC[C@H]1COc2c1cc(Cl)cc2N(CCC1CCCCC1)C(=O)Nc1cnccc1C

MIC-UNK-ea979c74-4
0.229

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CCNc1cncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1C

MAT-POS-afb6844f-3
0.228

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O=C(Nc1cncc2cnoc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-b1ef24dc-5
0.228

View
O=C(Nc1cnc2ccccn12)C1CCOc2ccc(Cl)cc21

MAT-POS-51833a24-1
0.228

View
O=C(Nc1cnc2ccccn12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-02317c5c-3
0.228

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Nc1cncc2c1CCCN2C(=O)[C@@H]1COc2ccc(Cl)cc21

DAR-DIA-5a24bef0-13
0.228

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COCCOc1ccc2c(NC(=O)[C@@H]3COc4ccc(Cl)cc43)cncc2c1

ERI-UCB-b3e6b0c2-15
0.228

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COCCOc1ccc2cncc(NC(=O)[C@@H]3COc4ccc(Cl)cc43)c2c1

ERI-UCB-b3e6b0c2-7
0.228

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Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-13
0.227

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Cc1ccncc1NC(=O)[C@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-3
0.227

View
Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-6
0.227

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Cc1ccncc1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-4
0.227

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Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

BRU-CON-c4e3408a-1
0.227

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O=C(Nc1cnnn1C1CC1)N[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-c61058a9-29
0.227

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CCn1ncc2c(NC(=O)C3CCOc4cc(Cl)c(Cl)cc43)nncc21

JUL-TUD-06b2044f-63
0.227

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CO[C@@]1(C(=O)Nc2cncc3cccn23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-8
0.227

View
O=C(Nc1cncn1-c1ccncc1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-5
0.226

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Cc1ccc2c(c1)C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-5
0.226

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Cc1ccc2c(c1)[C@H](C(=O)Nc1cncc3ccccc13)CCO2

ADA-UCB-dc2b944c-5
0.226

View
O=C(Nc1cncn1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-04c5403f-1
0.226

View
Cc1cc(O)ncc1NC(=O)C1CCOc2ccc(Cl)cc21

MAT-POS-8293a91a-1
0.225

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Cc1ccnc(N)c1NC(=O)C1CCOc2ccc(Cl)cc21

MAT-POS-b5c94171-1
0.225

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O=C(Nc1cnnn1C1CC1)[C@@H]1CCOc2ccc(Br)cc21

JAG-UCB-c61058a9-20
0.225

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CC1COc2c(F)cc(Cl)cc2C1C(=O)Nc1cnc2c(F)cccn12

JUL-TUD-06b2044f-6
0.225

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NCc1ccc2c(NC(=O)[C@@H]3COc4ccc(Cl)cc43)cncc2c1

ERI-UCB-b3e6b0c2-10
0.224

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Cc1nnc(CNC(=O)C2CCOc3ccc(Cl)cc32)n1C1CC1

LON-WEI-0a73fcb8-4
0.224

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Discussion:

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