Molecule Details

EDJ-MED-c7fc9efa-1 View Submission
O=C1NCC(C(=O)Nc2cncc3c2CCC3)c2cccc(Cl)c21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C1NCC(C(=O)Nc2cncc3c2CCC3)c2cccc(Cl)c21
MW: 341.09
Fraction sp3: 0.28
HBA: 3
HBD: 2
Rotatable Bonds: 2
TPSA: 71.09
cLogP: 2.69
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCC2

MAT-POS-199e2e7c-1

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O=C1NCC(C(=O)Nc2cncc3c2COC3)c2cccc(Cl)c21

EDJ-MED-c7fc9efa-3
0.723

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CN1CC(C(=O)Nc2cncc3c2CCC3)c2cccc(Cl)c2C1=O

EDJ-MED-c7fc9efa-2
0.622

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CC1(C)Oc2cncc(NC(=O)C3CNC(=O)c4c(Cl)cccc43)c2O1

EDJ-MED-c7fc9efa-4
0.604

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

JUL-TUD-06b2044f-49
0.495

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O=C(Nc1cncc2c1CCCC2)[C@H]1CNS(=O)(=O)c2ccc(Cl)cc21

MIK-UNK-58cd43d0-1
0.441

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O=C(Nc1cncc2c1CCCC2)[C@@H]1CNS(=O)(=O)c2ccc(Cl)cc21

MIK-UNK-78dbf1b8-1
0.441

View
O=C(Nc1cncc2c1CCCC2)C1CNS(=O)(=O)c2ccc(Cl)cc21

ALP-POS-4483ae88-4
0.441

View
O=C(Nc1cncc2c1CCCC2)C1CCNc2ccccc21

ALF-EVA-a24cc7ce-3
0.424

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

ALP-UNI-8d415491-2
0.416

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCC2

MAT-POS-199e2e7c-1
0.409

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21

DAR-DIA-9f765dc6-2
0.402

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O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21

DAR-DIA-9f765dc6-5
0.402

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O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c21

DAR-DIA-9f765dc6-6
0.402

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3c2CCCC3)C1

ALP-POS-e6e0c683-3
0.383

View
O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21

DAR-DIA-9f765dc6-1
0.368

View
O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21

DAR-DIA-9f765dc6-3
0.368

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O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c21

DAR-DIA-9f765dc6-4
0.368

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CNC(=O)CN1CC(C(=O)Nc2cncc3c2CCCC3)c2cc(Cl)ccc2C1=O

ALP-POS-4483ae88-3
0.365

View
O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(F)cc(F)c21

ALP-POS-f1807566-1
0.358

View
O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(F)cc(F)c21

MAT-POS-acfe5bae-6
0.358

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCC2

EDJ-MED-a364e151-1
0.347

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc21

MIC-UNK-8758c41d-2
0.340

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAT-POS-22e8b45a-1
0.336

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O=C1NC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAT-POS-865c3497-2
0.336

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MIC-UNK-91acba05-1
0.336

View
O=C1NC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAT-POS-865c3497-1
0.336

View
O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

ROB-UNI-322e8f70-3
0.336

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O=C(Nc1cncc2c1CC(O)CC2)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-d1eb1f41-1
0.336

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O=C(Nc1cncc2c1COCC2)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-d1eb1f41-5
0.336

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O=C(Nc1cncc2c1CNCC2)[C@@H]1CCNc2ccc(Cl)cc21

DAR-DIA-06c53477-6
0.330

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O=C1NC[C@@H](C(=O)Nc2cncc3occc23)c2cc(Cl)ccc21

PET-UNK-b38839dc-12
0.330

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O=C1NC[C@@H](C(=O)Nc2cncc3occc23)c2cc(Cl)ccc21

PET-UNK-7279c968-4
0.330

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O=C(Nc1cncc2c1CNCC2)C1CCNc2ccc(Cl)cc21

DAR-DIA-06c53477-4
0.330

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O=C(Nc1cncc2c1CNCC2)[C@H]1CCNc2ccc(Cl)cc21

DAR-DIA-06c53477-5
0.330

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CN(C)c1cc2c(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-7279c968-9
0.327

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Cn1ncc2cncc(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)c21

PET-UNK-7279c968-1
0.327

View
O=C1NCC(C(=O)Nc2cnn3c2CCCC3)c2cc(Cl)ccc21

EDJ-MED-dd2a8363-3
0.327

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CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-41
0.327

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CC1(c2cccc(NC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-35
0.327

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CC1(O)CCc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c2C1

BEN-DND-d1eb1f41-2
0.325

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CS(=O)(=O)c1ccc2cncc(NC(=O)C3CNC(=O)c4c(F)cc(F)cc43)c2c1

EDJ-MED-827e7cb4-4
0.325

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COc1cc2c(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)cncc2cc1Cl

PET-UNK-b38839dc-14
0.325

View
COC1(C(=O)Nc2cncc3c2CCC3)CCOc2ccc(Cl)cc21

ALP-POS-e6e0c683-2
0.324

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

DAR-DIA-06c53477-1
0.324

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

DAR-DIA-06c53477-2
0.324

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

DAR-DIA-06c53477-3
0.324

View
CC1(C(=O)Nc2cncc3c2CCCC3)CNS(=O)(=O)c2ccc(Cl)cc21

ALP-POS-5fe48310-1
0.321

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C[C@@]1(C(=O)Nc2cncc3c2CCCC3)CNS(=O)(=O)c2ccc(Cl)cc21

MIK-ENA-5d9157e9-6
0.321

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C[C@]1(C(=O)Nc2cncc3c2CCCC3)CNS(=O)(=O)c2ccc(Cl)cc21

MIK-ENA-5d9157e9-5
0.321

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3c2CCOC3)C1

BEN-DND-f06bfa8e-8
0.316

View
O=C1NC[C@@H](C(=O)Nc2cncc3cn[nH]c23)c2cc(Cl)ccc21

PET-UNK-7279c968-2
0.315

View
O=C(Nc1cccc(C2(Cl)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-36
0.314

View
CC1(c2cccc(CC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-31
0.314

View
CS(=O)(=O)Nc1cc2c(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-e9bc7c59-2
0.314

View
O=C1NCC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc21

ALP-POS-6f6ae286-1
0.312

View
O=C1NC[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc21

PET-UNK-7279c968-5
0.312

View
O=C(Nc1cncc2c1COCC2)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-8
0.312

View
O=C(Nc1cncc2c1COCC2)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-10
0.312

View
O=C(Cc1cccc(C2(Cl)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-32
0.311

View
COc1cc2c(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-7279c968-8
0.310

View
COc1cc2c(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-13
0.310

View
Cc1cccn2ncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)c12

EDJ-MED-dd2a8363-4
0.310

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3c2COCC3)C1

BEN-DND-f06bfa8e-9
0.307

View
CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-40
0.306

View
CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)c2c1

EDJ-MED-d9f3798e-1
0.305

View
COc1ccc2cncc(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)c2c1

PET-UNK-fe31e24a-1
0.304

View
CS(=O)(=O)c1ccc2cncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)c2c1

EDJ-MED-827e7cb4-1
0.304

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COc1cc2c(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)cncc2cn1

PET-UNK-7279c968-6
0.304

View
CN(C)c1ccc2cncc(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)c2c1

PET-UNK-fe31e24a-2
0.304

View
COc1ccc2cncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)c2c1

ALP-POS-f1807566-2
0.304

View
O=C(Nc1cncc2c1CNCC2)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-8
0.304

View
O=C(Nc1cncc2c1CNCC2)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-10
0.304

View
O=C1NC[C@@H](C(=O)Nc2cncc3sccc23)c2cc(Cl)ccc21

PET-UNK-7279c968-3
0.304

View
CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-42
0.303

View
CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-44
0.303

View
O=C(Nc1cccc(C2(F)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-37
0.302

View
O=C1NCc2c(NC(=O)N3CCc4c(Cl)ccc(Cl)c43)cncc21

JUL-TUD-06b2044f-113
0.302

View
O=C(Cc1cccc(C2(F)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-33
0.302

View
O=C(Nc1cccc(C2(I)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-38
0.302

View
CN(C)c1cc2c(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)cncc2cn1

PET-UNK-7279c968-7
0.302

View
O=C(Nc1cncc2c1CCNC2)C1CCOc2ccc(Cl)cc21

NAU-LAT-b7d8c353-2
0.301

View
CS(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2c1CCCC2

ALP-POS-df536be7-2
0.300

View
CN(c1cc2c(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)cncc2cc1F)S(C)(=O)=O

PET-UNK-e9bc7c59-3
0.300

View
O=C(Cc1cccc(C2(I)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-34
0.299

View
O=C(Nc1cncc2ccccc12)C1CNc2cc(Cl)c(Cl)cc21

ALF-EVA-b701bd13-4
0.299

View
O=C(Nc1cncc2ccccc12)C1COCc2c(Cl)cccc21

ALP-UNI-c3ef0aba-1
0.299

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3c2CCC(F)(F)C3)C1

BEN-DND-f06bfa8e-7
0.297

View
N#CC1(c2cccc(NC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-39
0.296

View
O=C(Nc1cncc2ccccc12)[C@@H]1CNc2ccc(Cl)cc21

MAR-UCB-6ab2ec87-1
0.296

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CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-43
0.295

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

BEN-DND-a02b439d-14
0.294

View
O=C(Nc1cncc2cccc(Cl)c12)C1CNS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-f9b78f78-3
0.292

View
N#CC1(c2cccc(CC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-45
0.291

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

BEN-DND-a7517465-9
0.291

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

BEN-DND-c852c98b-9
0.291

View
CN(c1ccc2cncc(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)c2c1)S(C)(=O)=O

PET-UNK-e9bc7c59-1
0.289

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3c2CC(F)(F)CC3)C1

BEN-DND-f06bfa8e-10
0.288

View
COC1(C(=O)Nc2cncc3c2CCCC3)CCOc2ccc(Cl)cc21

ALP-POS-e6e0c683-1
0.287

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

FRA-DIA-0fa076fe-1
0.286

View
O=C(Nc1cncc2ccccc12)C1COc2c(Cl)cccc21

FRA-DIA-c7e803f4-1
0.286

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Discussion:

Contributor: Ed J Griffen, MedChemica Ltd - Tue, 22 Jun 2021 10:39:17 +0000