Molecule Details

EDG-MED-a20b5824-2 View Submission
O=C1N(c2nncn2C2CC2)CCO[C@@]12CCOc1ccc(Cl)cc12
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C1N(c2nncn2C2CC2)CCO[C@@]12CCOc1ccc(Cl)cc12
MW: 360.1
Fraction sp3: 0.47
HBA: 6
HBD: 0
Rotatable Bonds: 2
TPSA: 69.48
cLogP: 2.31
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C1N(c2nncn2C2CC2)CC[C@@]12CCOc1ccc(Cl)cc12

EDG-MED-fe7487f8-12
0.621

View
O=C1N[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1nncn1C1CC1

ADA-UCB-b1b30a00-4
0.505

View
O=C1C[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1nncn1C1CC1

VLA-UCB-53bdeed6-4
0.505

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

EDG-MED-fe7487f8-6
0.404

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

BRU-THA-a358fbdd-4
0.404

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

MIK-NEW-9ae4bfeb-1
0.404

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

JOH-UNI-766085ab-1
0.390

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

EDG-MED-fe7487f8-7
0.379

View
O=C1[C@H](c2cccc(Cl)c2)CCCN1c1nncn1C1CC1

PET-UNK-fcd64629-1
0.375

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

PAU-WIS-d4065696-3
0.370

View
O=C(Nc1nncn1C1CC1)[C@]1(Cc2ccccc2)CCOc2ccc(Cl)cc21

MIC-UNK-4ce148f7-2
0.367

View
O=C(Nc1nncn1C1CC1)[C@]1(Cc2ccc(F)cc2)CCOc2ccc(Cl)cc21

MIC-UNK-4ce148f7-3
0.367

View
O=C1Nc2cncc3cccc(c23)OCCO[C@]12CCOc1ccc(Cl)cc12

JOH-UNI-df8adf26-2
0.361

View
O=C1Nc2cncc3cccc(c23)CCCO[C@]12CCOc1ccc(Cl)cc12

JOH-UNI-df8adf26-3
0.357

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O=C(Nc1nncn1C1CC1)[C@]1(CC2CCCCC2)CCOc2ccc(Cl)cc21

MIC-UNK-4ce148f7-1
0.357

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Cc1cncc2c1/C=C\CCO[C@]1(CCOc3ccc(Cl)cc31)C(=O)N2

JOH-UNI-df8adf26-5
0.352

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O=C(Nc1nncn1C1CC1)[C@]1(CCC2CCCCC2)CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-1
0.348

View
O=C(Nc1nncn1C1CC1)[C@]1(CCC2CCCCC2)CCOc2ccc(Cl)cc21

ADA-UCB-b1b30a00-5
0.348

View
O=C(Nc1cncn1C1CC1)C1(F)CCOc2ccc(Cl)cc21

JOH-UNI-04a01eac-2
0.343

View
O=C(Nc1nncn1C1CC1)[C@]1(CCc2ccccc2CC2CC2)CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-8
0.342

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O=C(Nc1nncn1C1CC1)[C@]12CCC[C@H]1COc1ccc(Cl)cc12

JAN-GHE-299e5c7e-2
0.339

View
O=C(Nc1nncn1C1CC1)[C@]1(CCc2ccccc2)CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-2
0.339

View
O=C(Nc1nncn1C1CC1)[C@]1(CCc2ccc(F)cc2)CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-3
0.339

View
O=C(Nc1nncn1C1CC1)[C@]1(Cc2cccc(F)c2)CCOc2ccc(Cl)cc21

MIC-UNK-4ce148f7-4
0.336

View
O=C(Nc1nncn1C1CC1)[C@]1(CCc2cccc(F)c2)CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-4
0.333

View
O=C1C[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1nn[nH]c1C1CC1

VLA-UCB-53bdeed6-6
0.330

View
O=C1Nc2cnccc2C/C=C\CO[C@]12CCOc1ccc(Cl)cc12

JOH-UNI-df8adf26-4
0.330

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O=C(Nc1nncn1C1CC1F)[C@]1(F)CCOc2ccc(Cl)cc21

JOH-UNI-d0d90dc1-2
0.330

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O=C1O[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-ec6d90b7-1
0.327

View
O=C1OC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-90505e2b-1
0.327

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O=C1N(c2cnccc2C2CC2)CCCC12CCOc1ccc(Cl)cc12

ALP-POS-e0fe77e5-9
0.327

View
O=C1O[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-ec6d90b7-2
0.327

View
CC(C)Cc1ccccc1CC[C@@]1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-9
0.323

View
O=C(Nc1nncn1C1CC1)[C@]12C[C@H]1COc1ccc(Cl)cc12

JAN-GHE-299e5c7e-1
0.318

View
O=C1C[C@@H](c2cccc(Cl)c2)C(=O)N1c1nncn1C1CC1

VLA-UCB-53bdeed6-1
0.313

View
O=C1C[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cn[nH]c1C1CC1

VLA-UCB-53bdeed6-5
0.309

View
O=C1Nc2cncc3cccc(c23)/C=C/CO[C@]12CCOc1ccc(Cl)cc12

JOH-UNI-df8adf26-1
0.308

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

BRU-THA-a358fbdd-6
0.308

View
N#C[C@H]1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1nncn1C1CC1

PET-UNK-67cd1298-1
0.301

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Cc1ncc(NC(=O)C2(F)CCOc3ccc(Cl)cc32)n1C1CC1

JOH-UNI-04a01eac-4
0.300

View
COC(=O)C1(O)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-1
0.300

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

JAN-GHE-f4ca5a00-4
0.298

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

JOH-UNI-9ad7e798-1
0.298

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

ERI-UCB-9c7ec71b-1
0.298

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

MAT-POS-968e8d9c-1
0.295

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

JAG-UCB-119787ef-1
0.295

View
O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)cc21

JAG-UCB-a3ef7265-20
0.295

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CO[C@@]1(C(=O)Nc2[nH]nc3ccsc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-9
0.295

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O=C1N(c2cncc3ccccc23)CCC[C@]12CCOc1ccc(Cl)cc12

MAT-POS-e20a5dfb-1
0.293

View
O=C1N(c2cncc3ccccc23)CCC[C@@]12CCOc1ccc(Cl)cc12

MAT-POS-e20a5dfb-2
0.293

View
O=C1N(c2cncc3ccccc23)CCCC12CCOc1ccc(Cl)cc12

ALP-POS-477dc5b7-5
0.293

View
O=C1N(c2cncc3ccccc23)CCCC12CCOc1ccc(Cl)cc12

ALP-POS-e0fe77e5-7
0.293

View
O=C1N(c2cncc3ccncc23)CCCC12CCOc1ccc(Cl)cc12

ALP-POS-e0fe77e5-8
0.293

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@H](O)C1

EDJ-MED-d203f206-43
0.292

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@@H](O)C1

EDJ-MED-d203f206-26
0.292

View
O=C1N(c2cncc3ccccc23)CCC12CCOc1ccc(Cl)cc12

ALP-POS-477dc5b7-4
0.292

View
O=C1N(c2cncc3ccccc23)CCC12CCOc1ccc(Cl)cc12

MAT-POS-983b399a-1
0.292

View
O=C1N(c2cncc3ccccc23)CC[C@@]12CCOc1ccc(Cl)cc12

EDJ-MED-159244ea-1
0.292

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CO[C@@]1(C(=O)Nc2cncc3cnoc23)CCOc2ccc(Cl)cc21

PET-UNK-0df12184-4
0.292

View
O=C1CN(c2cncc3ccccc23)C(=O)C12CCOc1ccc(Cl)cc12

DAR-DIA-0f7b7cd9-9
0.292

View
O=C1N(c2cncc3ccccc23)N=CC12CCOc1ccc(Cl)cc12

BRU-THA-73c97d88-1
0.292

View
COC(=O)C1(N)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-2
0.290

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

ERI-UCB-9c7ec71b-4
0.290

View
C[C@@]1(C(=O)N2CCCc3c(N)cncc32)CCOc2ccc(Cl)cc21

DAR-DIA-5a24bef0-3
0.289

View
COC(=O)C1(CCN)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-9
0.289

View
COC(=O)C1(CC(=O)O)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-11
0.289

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Clc1ccc2c(c1)[C@@H](CNc1nncn1C1CC1)CCO2

EDG-MED-fe7487f8-13
0.288

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COC(=O)C1(C=O)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-3
0.287

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O=C(CN1CCOc2ccc(Cl)cc21)Nc1nncn1C1CC1

JAG-UCB-c61058a9-12
0.287

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

EDJ-MED-d2def222-2
0.287

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

EDG-MED-fe7487f8-15
0.286

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C=CCC1(C(=O)OC)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-4
0.286

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COC(=O)C1(CO)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-5
0.284

View
O=C1N[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-34f3ed0c-11
0.283

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O=C1NC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-29506327-1
0.283

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

JAN-GHE-299e5c7e-4
0.283

View
O=C1N[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-cf7facf1-1
0.283

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O=C1C[C@]2(CCOc3ccc(Cl)cc32)CN1c1cncc2ccccc12

EDJ-MED-159244ea-3
0.283

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O=C1CC2(CCOc3ccc(Cl)cc32)CN1c1cncc2ccccc12

MAT-POS-983b399a-3
0.283

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O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc2C1

NAU-LAT-8502cac5-3
0.283

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

ERI-UCB-9c7ec71b-3
0.283

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

EDG-MED-fe7487f8-14
0.283

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COC(=O)C1(CCCN)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-10
0.283

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COC(=O)C1(CCC(=O)O)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-12
0.283

View
O=C(CN1CCN(C2CC2)C1=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-dbbfd3db-3
0.282

View
O=C(CN1CCN(C2CC2)C1=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-8a629cb0-13
0.282

View
O=C1CC[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-05e51b3f-6
0.282

View
O=C1CC[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-50c39ae8-3
0.282

View
O=C1CN[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UNK-ba665ac8-1
0.282

View
COC1(C(=O)Nc2cncc(N)c2C)CCOc2ccc(Cl)cc21

ALP-POS-5de921e7-1
0.282

View
COC(=O)C1(CN)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-8
0.281

View
CN(C)C1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-2905de8c-3
0.279

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

JAG-UCB-c61058a9-18
0.279

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

NAU-LAT-8502cac5-2
0.279

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

MIC-UNK-deda7a44-5
0.279

View
O=C(CN1CCC1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-61
0.279

View
O=C1CC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-94643566-1
0.278

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O=C1C[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-05e51b3f-5
0.278

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O=C1C[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-50c39ae8-2
0.278

View
O=C1CC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

BEN-BAS-c2bc0d80-6
0.278

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Discussion:

Contributor: Ed Griffen, MedChemica Ltd - Thu, 25 Jun 2020 09:30:52 +0000