Molecule Details

ANT-OPE-7b52af4b-1 View Submission
O=C(Nc1nncn1C1CC1)C1CCCc2ccccc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1nncn1C1CC1)C1CCCc2ccccc21
MW: 282.15
Fraction sp3: 0.44
HBA: 4
HBD: 1
Rotatable Bonds: 3
TPSA: 59.81
cLogP: 2.67
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Nc1nncn1C1CC1)C1CCCc2ccc(Cl)cc21

RAL-THA-5ed3c24e-1
0.640

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

ANT-OPE-06da2058-1
0.557

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

NAU-LAT-8502cac5-8
0.538

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

EDJ-MED-2c295496-1
0.538

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O=C(Nc1nncn1C1CC1)C1CCOc2ccccc21

EDJ-MED-0e996074-1
0.538

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O=C(Nc1nncn1C1CC1)C1CCOc2c(F)cccc21

BRU-THA-a358fbdd-7
0.500

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O=C(Nc1nncn1C1CCCC1)C1CCOc2ccccc21

ANT-OPE-3d7cb11b-4
0.494

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

NAU-LAT-8502cac5-5
0.482

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O=C(Nc1nncn1C1CC1)[C@H]1CCNc2ccc(Cl)cc21

EDG-MED-fe7487f8-4
0.482

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

BRU-THA-a358fbdd-5
0.482

View
O=C(Nc1nncn1C1CC1)C1c2ccccc2Oc2ccccc21

NAU-LAT-8502cac5-4
0.481

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O=C(Nc1nncn1C1CC1)[C@@H]1CC[C@@H](O)c2ccc(Cl)cc21

JAN-GHE-299e5c7e-3
0.463

View
O=C(Nc1nncn1C1CC1)[C@@H]1CCc2ccccc2O1

JAG-UCB-c61058a9-15
0.463

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

EDG-MED-fe7487f8-3
0.448

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

RAL-THA-6ca1b233-2
0.448

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

ANT-OPE-66a89c65-2
0.447

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(O)cc21

JAG-UCB-c61058a9-34
0.447

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(OC3CC3)cc21

JAG-UCB-c61058a9-35
0.444

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

RAL-THA-6ca1b233-4
0.443

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(CO)cc21

RAL-THA-6ca1b233-3
0.442

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)cc21

JAG-UCB-a3ef7265-20
0.442

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

MAT-POS-968e8d9c-1
0.442

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

EDG-MED-a20b5824-1
0.442

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

JAG-UCB-c61058a9-17
0.442

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O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Br)cc21

BRU-THA-a358fbdd-3
0.442

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

JAG-UCB-119787ef-1
0.442

View
O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc21

NAU-LAT-8502cac5-2
0.440

View
O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc21

MIC-UNK-deda7a44-5
0.440

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

JAG-UCB-c61058a9-18
0.440

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

JAG-UCB-c61058a9-19
0.440

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O=C(Nc1nncn1C1CC1)[C@H]1CCN(CCO)c2ccc(Cl)cc21

EDG-MED-fe7487f8-5
0.438

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

RAL-THA-6ca1b233-1
0.432

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

ERI-UCB-9c7ec71b-4
0.432

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O=C(Nc1nncn1C1CC1)[C@H]1OCCc2ccc(Cl)cc21

EDG-MED-fe7487f8-10
0.430

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

EDG-MED-4b32601a-2
0.427

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

EDG-MED-fe7487f8-1
0.427

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

ANT-OPE-3d7cb11b-3
0.427

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O=C(Nc1nncn1C1CC1)[C@@H]1CCOc2c(C3COC3)cc(Cl)cc21

BAR-COM-ace1b61b-1
0.418

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CN1CC(C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc2C1=O

RAL-THA-5ed3c24e-2
0.416

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CC1(C)Oc2ccc(Cl)cc2[C@@H](C(=O)Nc2nncn2C2CC2)O1

EDG-MED-fe7487f8-11
0.411

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O=C1NCC(C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc21

RAL-THA-5ed3c24e-3
0.409

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

RAL-THA-f8a0f917-1
0.409

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O=C(CSc1ccccc1)NCCCNC(=O)[C@@H]1CCCc2ccccc21

AAR-UNI-c25c2f1e-1
0.407

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

JAG-UCB-c61058a9-37
0.406

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

JOH-UNI-04a01eac-1
0.404

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CS(=O)(=O)Nc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1nncn1C1CC1

BAR-COM-ace1b61b-4
0.404

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COc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1nncn1C1CC1

MAT-POS-e478a234-1
0.402

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C[C@@H]1C[C@@H](C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc2O1

MIK-NEW-7f99bfc4-1
0.396

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C[C@H]1C[C@H](C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc2O1

RAL-THA-f8a0f917-3
0.396

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CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2nncn2C2CC2)C1

EDJ-MED-fb79a796-1
0.392

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CC(C(N)=O)c1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1nncn1C1CC1

BAR-COM-ace1b61b-2
0.385

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

RAL-THA-f8a0f917-2
0.385

View
O=C(Nc1nncn1C1CC1)[C@@H]1CCOc2c(OC3COC3)cc(Cl)cc21

BAR-COM-ace1b61b-3
0.381

View
O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc2C1

NAU-LAT-8502cac5-3
0.378

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O=C(/C=C/c1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-3
0.376

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

ROB-UNI-569bc02e-1
0.375

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

ADA-UCB-b1b30a00-7
0.375

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N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3nncn3C3CC3)C2)CC1

EDJ-MED-fb79a796-3
0.373

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Cn1c(=O)n(CCNC(=O)Nc2nncn2C2CC2)c2ccccc21

ADA-UCB-b1b30a00-9
0.371

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O=C1CC(Oc2cc(Cl)cc3c2OCCC3C(=O)Nc2nncn2C2CC2)N1

BAR-COM-df4db19c-1
0.370

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O=C1CC(Oc2cc(Cl)cc3c2OCCC3C(=O)Nc2nncn2C2CC2)N1

JAG-UCB-c61058a9-40
0.370

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O=C1CC(Oc2cc(Cl)cc3c2OCC[C@H]3C(=O)Nc2nncn2C2CC2)N1

ALP-POS-beec22ab-1
0.370

View
O=C1CC(Oc2cc(Cl)cc3c2OCC[C@H]3C(=O)Nc2nncn2C2CC2)N1

ADA-UCB-b1b30a00-10
0.370

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O=C1CC(Cc2cc(Cl)cc3c2OCCC3C(=O)Nc2nncn2C2CC2)N1

JAG-UCB-c61058a9-39
0.370

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

EDG-MED-fe7487f8-8
0.370

View
O=C(Nc1nncn1C1CC1)c1cccc2ccccc12

ANT-OPE-bf404da3-1
0.365

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CNC(=O)CN1CC(C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc2C1=O

EDJ-MED-fb79a796-2
0.364

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O=C(Nc1nncn1C1CC1)C1(c2cccc(Cl)c2)CCCCC1

NAU-LAT-e1818702-6
0.364

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-1
0.361

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O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

JAN-GHE-f4ca5a00-12
0.361

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O=C(Nc1nncn1C1CC1)C(F)(F)c1cccc(Cl)c1

NAU-LAT-e1818702-4
0.360

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

ERI-UCB-a38d41be-1
0.358

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CC(C)(C)S[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1nncn1C1CC1

JAN-GHE-299e5c7e-5
0.357

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O=C1CC(Oc2cc(Cl)cc3c2OCC3C(=O)Nc2nncn2C2CC2)N1

JAG-UCB-c61058a9-38
0.354

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CC1(C(=O)Nc2nncn2C2CC2)CCOc2ccccc21

BRU-THA-a358fbdd-2
0.352

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C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1nncn1C1CC1

EDG-MED-fe7487f8-2
0.351

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CC1COc2ccc(Cl)cc2C1C(=O)Nc1nncn1C1CC1

EDG-MED-4b32601a-1
0.351

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COc1cc(Cl)cc(OC(=O)Nc2nncn2C2CC2)c1

JAN-GHE-f4ca5a00-6
0.349

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O=C(C[C@H]1Cc2cc(Cl)ccc2O1)Nc1nncn1C1CC1

JAG-UCB-c61058a9-8
0.348

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CC(C(=O)Nc1nncn1C1CC1)c1cccc(Cl)c1

BRU-CON-67e07230-1
0.345

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O=C(CCc1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-2
0.345

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

ANT-OPE-66a89c65-1
0.344

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O=C(Nc1nncn1C1CC1)C1(c2cccc(Cl)c2)CCOCC1

NAU-LAT-e1818702-5
0.341

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O=C(Nc1nncn1C1CC1O)C1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-21
0.333

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NC1(C(=O)Nc2nncn2C2CC2)CCOc2ccccc21

BRU-THA-a358fbdd-1
0.333

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

BRU-THA-a358fbdd-6
0.333

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CCC[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1nncn1C1CC1

JAN-GHE-299e5c7e-4
0.330

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O=C(Nc1nncn1C1CC1F)C1CCOc2ccc(Cl)cc21

JOH-UNI-d0d90dc1-3
0.326

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O=C(Nc1nccn1C1CC1)C1CCOc2ccccc21

ANT-OPE-3d7cb11b-1
0.326

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Cc1nn(C(C)C)c(C)c1CC(=O)Nc1nncn1C1CC1

JAG-UCB-a3ef7265-19
0.326

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O=C(Nc1nncn1C1CC1)N1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-4
0.323

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O=C(Nc1nncn1C1CC1)N1CCOc2ccc(Cl)cc21

JOH-UNI-9ad7e798-1
0.323

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CCCCN(C(=O)Nc1nncn1C1CC1)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-11
0.323

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O=C(Nc1nncn1C1CC1)N1CCOc2ccc(Cl)cc21

ERI-UCB-9c7ec71b-1
0.323

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O=C(Nc1cncc2ccccc12)C1CCCc2ccc(Cl)cc21

ALP-POS-477dc5b7-1
0.316

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O=C(Nc1cncc2ccccc12)C1CCCc2ccc(Cl)cc21

MIC-UNK-91acba05-4
0.316

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O=C(Nc1ccns1)[C@@H]1CCCc2ccc(Cl)cc21

PET-UNK-158bee2a-6
0.315

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O=C(Nc1ncns1)[C@@H]1CCCc2ccc(Cl)cc21

PET-UNK-158bee2a-8
0.315

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C[C@]1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

EDG-MED-fe7487f8-6
0.309

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CC1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

BRU-THA-a358fbdd-4
0.309

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Discussion:

Contributor: Anthony Sama, OpenSourcemycetoma - Wed, 08 Jul 2020 03:18:06 +0000