Molecule Details

ANT-OPE-3d7cb11b-2 View Submission
CN(C(=O)C1CCOc2ccccc21)c1nncn1C1CC1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CN(C(=O)C1CCOc2ccccc21)c1nncn1C1CC1
MW: 298.14
Fraction sp3: 0.44
HBA: 5
HBD: 0
Rotatable Bonds: 3
TPSA: 60.25
cLogP: 2.14
Covalent Warhead: ✗
Covalent Fragment: ✗

CN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1nncn1C1CC1

ERI-UCB-9c7ec71b-3
0.649

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O=C(Nc1nncn1C1CC1)C1CCOc2ccccc21

EDJ-MED-0e996074-1
0.500

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O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccccc21

EDJ-MED-2c295496-1
0.500

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CN(C(=O)C1CCOc2ccccc21)c1cncc2ccccc12

MAK-UNK-3875bbc8-3
0.483

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O=C(Nc1nncn1C1CCCC1)C1CCOc2ccccc21

ANT-OPE-3d7cb11b-4
0.460

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O=C(Nc1nncn1C1COC1)[C@@H]1CCOc2ccccc21

ANT-OPE-66a89c65-2
0.448

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CC(C)(C)n1cnnc1NC(=O)[C@@H]1CCOc2ccccc21

ANT-OPE-66a89c65-1
0.442

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O=C(Nc1nccn1C1CC1)C1CCOc2ccccc21

ANT-OPE-3d7cb11b-1
0.440

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CC#CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1nncn1C1CC1

PAU-WIS-d4065696-2
0.432

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C=CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1nncn1C1CC1

PAU-WIS-d4065696-1
0.426

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CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21

NAU-LAT-8502cac5-9
0.422

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Cc1ccn2cnnc2c1NC(=O)C1CCOc2ccccc21

NAU-LAT-8502cac5-7
0.419

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O=C(Nc1nncn1C1CC1)[C@@H]1CCCOc2ccccc21

ANT-OPE-06da2058-1
0.416

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CCN(C)c1cccc(N(C(=O)C2CCOc3ccccc32)c2cnccc2C)c1

CHE-UNK-3dacc16b-3
0.379

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CC(C)n1c(NC(=O)C2CCOc3ccccc32)nc2ccccc21

NAU-LAT-8502cac5-1
0.372

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O=C(Nc1cncc2ccccc12)C1CCOc2ccccc21

RAL-THA-05e671eb-1
0.351

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C=CC(=O)c1ccc(N(C(=O)C2CCOc3ccccc32)c2cncc3ccccc23)cc1

CHE-UNK-1fcbaeee-3
0.346

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CCc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2

RAL-THA-6ca1b233-2
0.344

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O=C(Nc1cncc2cc(F)c(F)cc12)[C@H]1CCOc2ccccc21

ROB-UNI-afd54964-1
0.343

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C=CC(=O)c1cccc(N(C(=O)C2CCOc3ccccc32)C2CCNC2)c1

CHE-UNK-1fcbaeee-5
0.343

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C=CC(=O)c1cccc(N(C(=O)C2CCOc3ccccc32)c2cnccc2C)c1

CHE-UNK-1fcbaeee-4
0.343

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CC1(C)CC(C(=O)Nc2nncn2C2CC2)c2ccccc2O1

NAU-LAT-8502cac5-5
0.340

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CC1(C)CC(C(=O)Nc2nncn2C2CC2)c2ccccc2O1

BRU-THA-a358fbdd-5
0.340

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

EDG-MED-a20b5824-1
0.337

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O=C(NCc1cccnc1-n1ccnc1)C1CCOc2ccccc21

TAT-ENA-80bfd3e5-3
0.337

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C=CC(=O)c1cccc(N(C(=O)C2CCOc3ccccc32)C2CNc3ccccc32)c1

CHE-UNK-1fcbaeee-1
0.336

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O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccc(C3CC3)cc21

EDG-MED-fe7487f8-3
0.330

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O=C(Nc1nncn1C1CC1)C1c2ccccc2Oc2ccccc21

NAU-LAT-8502cac5-4
0.330

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(O)cc21

JAG-UCB-c61058a9-34
0.326

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)cc21

JAG-UCB-a3ef7265-20
0.323

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O=C(Nc1nncn1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

JAG-UCB-119787ef-1
0.323

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(CO)cc21

RAL-THA-6ca1b233-3
0.323

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Br)cc21

BRU-THA-a358fbdd-3
0.323

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CN(C)C1(C(=O)Nc2nncn2C2CC2)CCOc2ccccc21

BRU-THA-a358fbdd-6
0.323

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O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccc(Cl)cc21

MAT-POS-968e8d9c-1
0.323

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O=C(Nc1nncn1C1CC1)[C@@H]1CCOc2ccc(Br)cc21

JAG-UCB-c61058a9-17
0.323

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CN(C)c1ncccc1N(C)C(=O)C1CCOc2ccc(Cl)cc21

LON-WEI-0a73fcb8-1
0.320

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C=CC(=O)c1cccc(N(C(=O)C2CCOc3ccccc32)c2cncc3ccccc23)c1

CHE-UNK-1fcbaeee-2
0.319

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Cc1ccc2c(c1)C(C(=O)N(C)c1cncc3ccccc13)CCO2

MAK-UNK-3875bbc8-1
0.317

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COc1ncccc1N(C)C(=O)C1CCOc2ccc(Cl)cc21

LON-WEI-0a73fcb8-2
0.316

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C#Cc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2

RAL-THA-6ca1b233-1
0.316

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CN(C(=O)C1CCOc2ccc(Cl)cc21)c1ccc(Cl)cn1

LON-WEI-0a73fcb8-5
0.315

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CN(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

MAK-UNK-3875bbc8-2
0.314

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CN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

WIL-UCB-7ba4ac3a-2
0.314

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N#Cc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2

ANT-OPE-3d7cb11b-3
0.313

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N#Cc1ccc2c(c1)C(C(=O)Nc1nncn1C1CC1)CCO2

EDG-MED-4b32601a-2
0.313

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

EDG-MED-fe7487f8-1
0.313

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(C(F)F)cc21

RAL-THA-6ca1b233-4
0.313

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CC1(C(=O)Nc2nncn2C2CC2)CCOc2ccccc21

BRU-THA-a358fbdd-2
0.312

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O=C(CCl)NC1CCOc2ccccc21

MAT-POS-162a9720-6
0.305

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O=C(NS(=O)(=O)C1CCOc2ccccc21)c1cncnc1

MAR-TRE-92684b97-45
0.304

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(OC3CC3)cc21

JAG-UCB-c61058a9-35
0.304

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O=C(Nc1nncn1C1CCC1)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-9c7ec71b-4
0.303

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O=C(N[C@H]1CCOc2ccc(Cl)cc21)c1nncn1C1CC1

EDG-MED-fe7487f8-15
0.299

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CC(C)n1cnnc1NC(=O)[C@H]1CCOc2ccc(Cl)cc21

EDG-MED-fe7487f8-9
0.296

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O=C(Nc1nccn1C1CC1)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-11
0.296

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CC(C)n1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-3
0.296

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O=C(Nc1nncn1C1CC1)C1CCOc2c(F)cccc21

BRU-THA-a358fbdd-7
0.295

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C=C(C(=O)C1CCOc2ccc(Cl)cc21)c1cncn1C1CC1

JAG-UCB-c61058a9-36
0.293

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

PET-UNK-3e029fdc-1
0.293

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O=C(Nc1cncn1C1CC1)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-1
0.293

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

RAL-THA-f8a0f917-2
0.290

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O=C(Nc1nncn1C1COC1)[C@H]1CCOc2ccc(Cl)cc21

EDG-MED-fe7487f8-8
0.290

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(OCC(F)(F)F)cc21

JAG-UCB-c61058a9-37
0.290

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Cn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-1
0.289

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O=C(Nc1nncn1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21

MAT-UCB-70f7c0f7-6
0.288

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O=C(Nc1nncn1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-04c5403f-2
0.288

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O=C(CC1C=CS(=O)(=O)C1)NC1CCOc2ccccc21

MAK-UNK-752736de-5
0.287

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O=C(Nc1nncn1C1CCNCC1)[C@@H]1CCOc2ccc(Cl)cc21

ROB-UNI-569bc02e-1
0.286

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O=C(Nc1nncn1C1CCNCC1)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-b1b30a00-7
0.286

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Cc1cc(CN(C)C(=O)C2CCOc3ccc(Cl)cc32)no1

DAR-DIA-6a508060-14
0.286

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O=C(CC1C=NS(=O)(=O)C1)NC1CCOc2ccccc21

MAK-UNK-942dcb71-9
0.284

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O=C(CC1CS(=O)(=O)C=N1)NC1CCOc2ccccc21

MAK-UNK-942dcb71-10
0.284

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

RAL-THA-f8a0f917-1
0.283

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O=S(=O)(Nc1nncn1C1CC1)[C@H]1CCOc2ccc(Cl)cc21

EDG-MED-fe7487f8-14
0.283

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O=C(Nc1nncn1C1CC1O)C1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-21
0.283

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NC1(C(=O)Nc2nncn2C2CC2)CCOc2ccccc21

BRU-THA-a358fbdd-1
0.283

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O=C(Nc1nncn1C1CC(O)C1)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-a38d41be-1
0.282

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O=C(Nc1nncn1C1CC1)C1CCS(=O)(=O)c2ccccc21

NAU-LAT-8502cac5-8
0.281

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Cc1ccn2cnnc2c1NC(=O)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-11
0.280

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

JOH-UNI-04a01eac-1
0.280

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

RAL-THA-04c5403f-1
0.279

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Cc1cccc2cncc(N(C)C(=O)[C@@H]3CCOc4cc(F)c(Cl)cc43)c12

BEN-DND-d1eb1f41-12
0.278

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O=C(Nc1nncn1C1CC1F)C1CCOc2ccc(Cl)cc21

JOH-UNI-d0d90dc1-3
0.277

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CCn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-2
0.275

View
CCn1cnnc1NC(=O)[C@@H]1CCOc2ccc(Br)cc21

JAG-UCB-c61058a9-16
0.275

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O=C(Nc1nncn1C1CC1)C1CCCc2ccccc21

ANT-OPE-7b52af4b-1
0.274

View
COC1CC1n1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-32
0.274

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

RAL-THA-9041a04d-4
0.274

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

MAT-POS-a54ce14d-1
0.274

View
O=C(Nc1nncn1C1CC1)N1CCOc2ccc(Cl)cc21

ERI-UCB-9c7ec71b-1
0.273

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CN(C)Cc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-ee5e8e94-1
0.273

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O=C(Nc1nncn1C1CC1)N1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-4
0.273

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O=C(Nc1nncn1C1CC1)N1CCOc2ccc(Cl)cc21

JOH-UNI-9ad7e798-1
0.273

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COc1ncn2cnnc2c1NC(=O)C1CCOc2ccc(Cl)cc21

EDJ-MED-97c1bf5c-4
0.270

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Cc1cc(CN(C)C(=O)C2CCOc3ccc(Cl)cc32)on1

DAR-DIA-6a508060-15
0.270

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O=C(Nn1cnc2ccccc21)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-1
0.269

View
O=C(Nc1nncn1CCO)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-4
0.269

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

JAG-UCB-c61058a9-20
0.267

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

JAG-UCB-c61058a9-22
0.267

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Discussion:

Contributor: Anthony Sama, OpenSourceMycetoma - Tue, 23 Jun 2020 23:52:02 +0000