Molecule Details

JUL-TUD-06b2044f-60 View Submission
CNc1cncnc1NC(=O)C1Cc2cc(Cl)c(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CNc1cncnc1NC(=O)C1Cc2cc(Cl)c(Cl)cc21
MW: 322.04
Fraction sp3: 0.21
HBA: 4
HBD: 2
Rotatable Bonds: 3
TPSA: 66.91
cLogP: 3.1
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Nc1cncc2c1OCC2)C1Cc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-50
0.458

View
O=C(Nc1cnn2c1CCCC2)C1Cc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-22
0.452

View
CCn1ncc2c(NC(=O)C3Cc4cc(Cl)c(Cl)cc43)nncc21

JUL-TUD-06b2044f-61
0.448

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O=C(Nc1cncc2n[nH]cc12)C1Cc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-44
0.447

View
O=C(Nc1cnn(CC2CCOC2)c1)C1Cc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-5
0.418

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COCCCn1ncc2c(NC(=O)C3Cc4cc(Cl)c(Cl)cc43)nncc21

JUL-TUD-06b2044f-62
0.417

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Cc1cc2c(NC(=O)[C@@H]3CNCc4cc(Cl)c(Cl)cc43)cncc2cn1

BEN-DND-34fc7f90-5
0.351

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O=C(Nc1cncc2cnccc12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-34fc7f90-7
0.333

View
O=C(Nc1cnn2ccncc12)C1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-2
0.330

View
O=C(Nc1cnn2c1CCCC2)C1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-23
0.330

View
CS(=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CNCc4cc(Cl)c(Cl)cc43)c2c1

BEN-DND-a02b439d-10
0.324

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CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3cnccc23)C1

BEN-DND-34fc7f90-4
0.323

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Cc1cc2ncc(NC(=O)C3CCc4cc(Cl)c(Cl)cc43)n2nc1C

JUL-TUD-06b2044f-3
0.323

View
CC(=O)Nc1ccncc1NC(=O)C1Cc2ccc(F)cc21

BAR-COM-0f94fc3d-59
0.322

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O=C(Nc1cncc2ccccc12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-14
0.320

View
O=C(Nc1cncc2cnccc12)[C@@H]1COCc2cc(Cl)c(Cl)cc21

BEN-DND-34fc7f90-1
0.320

View
O=C(Nc1cnc2ccc(F)cn12)C1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-ba2aea69-1
0.316

View
O=C(Nc1cnc2ccc(F)cn12)C1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-1
0.316

View
O=C(Nc1cncc2ccncc12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-34fc7f90-6
0.313

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CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-a02b439d-15
0.310

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CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-34fc7f90-8
0.310

View
O=C(Nc1cnc2ccccn12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-9
0.309

View
CS(=O)(=O)N1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-1b5395f9-5
0.305

View
CS(=O)(=O)N1Cc2cc(Cl)c(Cl)cc2[C@@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-1b5395f9-6
0.305

View
CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)C1

BEN-DND-a02b439d-11
0.305

View
CS(=O)(=O)N1Cc2cc(Cl)c(Cl)cc2C(C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-1b5395f9-4
0.305

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CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccncc23)C1

BEN-DND-34fc7f90-3
0.304

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O=C(Nc1cncc2ccncc12)[C@@H]1COCc2cc(Cl)c(Cl)cc21

BEN-DND-34fc7f90-2
0.300

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CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cnc3ccccn23)C1

BEN-DND-a02b439d-8
0.300

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COCCN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-a02b439d-3
0.296

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

BEN-DND-a02b439d-7
0.296

View
CC(C)(O)CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-a02b439d-2
0.295

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COc1ccc2c(c1)C(C(=O)Nc1cncnc1C)CCC2

BAR-COM-0f94fc3d-50
0.295

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CC(C)CN1CC(C(=O)Nc2cncc3cnccc23)c2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-46
0.294

View
O=C(Nc1ncc2ccccn12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-5
0.293

View
CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2ncc3ccccn23)C1

BEN-DND-a02b439d-4
0.290

View
COc1ccc2cncc(NC(=O)[C@@H]3CN(S(C)(=O)=O)Cc4cc(Cl)c(Cl)cc43)c2c1

EDJ-MED-1b5395f9-2
0.284

View
COc1ccc2cncc(NC(=O)[C@H]3CN(S(C)(=O)=O)Cc4cc(Cl)c(Cl)cc43)c2c1

EDJ-MED-1b5395f9-3
0.284

View
COc1ccc2cncc(NC(=O)C3CN(S(C)(=O)=O)Cc4cc(Cl)c(Cl)cc43)c2c1

EDJ-MED-1b5395f9-1
0.284

View
O=C(NCCOc1cncc2cccnc12)C1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-42
0.283

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(CC(F)(F)F)Cc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-1
0.280

View
O=C(Nc1ncc2ccccn12)[C@@H]1COCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-6
0.280

View
O=C(Nc1cnccc1C1CC1)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-1
0.278

View
O=C(Nc1cnccc1C(F)(F)F)C1CCNc2cc(Cl)c(Cl)cc21

EDJ-MED-ee742daa-2
0.278

View
O=C(Nc1cncc2ccccc12)C1CCS(=O)(=O)c2cc(Cl)c(Cl)cc21

MIC-UNK-8758c41d-1
0.277

View
Cc1ccncc1NC(=O)[C@@H]1CCc2ccc(Cl)cc21

ADA-UCB-6c2cb422-2
0.277

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CNc1ccc2c(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)cncc2c1

ALF-EVA-82cf4849-6
0.276

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCS(=O)(=O)c2cc(Cl)c(Cl)cc21

BEN-DND-f06bfa8e-4
0.276

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

MAT-POS-afb6844f-1
0.276

View
O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1

ALP-POS-fe871b40-16
0.275

View
O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1

VLA-UNK-56836b69-1
0.275

View
O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1

MIC-UNK-8758c41d-3
0.275

View
CNc1cc2c(cc1Cl)[C@H](C(=O)Nc1cncc3ccccc13)CCN2

ALF-EVA-82cf4849-1
0.272

View
O=C(Nc1cncc2cnncc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

ALF-EVA-82cf4849-9
0.270

View
O=C(Nc1cncc2cnccc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-3
0.270

View
O=C1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2N1

ALF-EVA-b701bd13-6
0.269

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

JUL-TUD-06b2044f-10
0.268

View
O=C(Nc1cncc2c1CCC2)C1Cc2c(Cl)cc(Cl)cc21

JUL-TUD-06b2044f-49
0.268

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

VLA-UNK-56836b69-4
0.267

View
Cc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-14f31916-1
0.267

View
Cc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-d8472c4f-6
0.267

View
O=C(NCc1ncccc1F)NC1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-157
0.265

View
O=C(Nc1cncc2c1CNCC2)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

DAR-DIA-06c53477-2
0.262

View
O=C(Nc1cncc2c1CNCC2)[C@H]1CCNc2cc(Cl)c(Cl)cc21

DAR-DIA-06c53477-3
0.262

View
O=C(Nc1cncc2c1CNCC2)C1CCNc2cc(Cl)c(Cl)cc21

DAR-DIA-06c53477-1
0.262

View
O=C(Nc1cncc2c1CCCC2)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-2
0.262

View
CC(=O)Nc1ccc2c(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)cncc2c1

ALF-EVA-b701bd13-2
0.262

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CS(=O)(=O)c1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

MAK-UNK-919546f0-1
0.260

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CS(=O)(=O)c1ccncc1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21

MAK-UNK-f481d203-1
0.260

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CS(=O)(=O)c1ccncc1NC(=O)[C@H]1CCOc2ccc(Cl)cc21

MAK-UNK-f481d203-2
0.260

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CC1(C)CCc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21

MIC-UNK-b904ca85-2
0.260

View
CS(=O)(=O)c1ccc2cncc(NC(=O)C3CCNc4cc(Cl)c(Cl)cc43)c2c1

ALP-UNI-8d415491-5
0.259

View
CS(=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1

EDJ-MED-611d11e7-2
0.259

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(F)cc2C1=O

EDJ-MED-015fb6b4-3
0.259

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2S1(=O)=O

MIC-UNK-54748b58-3
0.259

View
CN1C(=O)CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MIC-UNK-45817b9b-2
0.257

View
O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-ec6d90b7-5
0.257

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

EDJ-MED-611d11e7-5
0.257

View
O=C(Nc1cncc2ccc(F)cc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-6
0.257

View
Cc1cc2c(cc1C)[C@H](C(=O)Nc1cncnc1-n1cccn1)CO2

JAG-UCB-a3ef7265-24
0.255

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

RYA-UNI-6d7114fd-1
0.255

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

RAL-THA-05e671eb-2
0.255

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

ALP-POS-869ac754-1
0.255

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

BEN-DND-f06bfa8e-1
0.255

View
O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(F)cc2N1

ALP-POS-fe871b40-15
0.255

View
CS(=O)(=O)N1Cc2cc(F)c(Cl)cc2[C@H](C(=O)Nc2cncc3cnccc23)C1

PET-UNK-f4e47ebd-14
0.255

View
C#Cc1cccc2cncc(CCNC(=O)C3CCc4cc(Cl)c(Cl)cc43)c12

JUL-TUD-06b2044f-40
0.255

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

MAT-POS-b3e365b9-3
0.253

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

MAT-POS-b3e365b9-4
0.253

View
Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-13
0.253

View
Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-6
0.253

View
Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

BRU-CON-c4e3408a-1
0.253

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

MAT-POS-afb6844f-3
0.252

View
O=C(Nc1cncc2ccccc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-f9802937-9
0.252

View
O=C(Nc1cncc2ccccc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-3735e77e-4
0.252

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-f9802937-8
0.252

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-78e1d523-5
0.252

View
O=C(Nc1cncc2ccccc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-78e1d523-6
0.252

View
O=C(Nc1cncc2ccncc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

EDJ-MED-611d11e7-11
0.252

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

ROB-UNI-6ee2df8c-1
0.252

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Discussion:

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