Molecule Details

ALF-EVA-5b152d2f-1 View Submission
O=C(Nc1cncc2ccccc12)[C@@H]1CCCOc2ccc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cncc2ccccc12)[C@@H]1CCCOc2ccc(Cl)cc21
MW: 352.1
Fraction sp3: 0.2
HBA: 3
HBD: 1
Rotatable Bonds: 2
TPSA: 51.22
cLogP: 4.78
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-1

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

MAT-POS-f7918075-1
0.810

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15
0.810

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O=C(Nc1cncc2ccccc12)[C@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-2
0.810

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-1
0.810

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O=C(Nc1cncc2ccc(Cl)cc12)[C@@H]1CCCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-3
0.765

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O=C(Nc1cncc2ccccc12)[C@@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-1
0.695

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O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-bbbbc21a-2
0.695

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O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-f7918075-2
0.695

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O=C(Nc1cncc2ccccc12)[C@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-2
0.695

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)ccc21

RAL-THA-05e671eb-3
0.625

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O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2ccc(Cl)cc21

EDG-MED-5d232de5-2
0.618

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Br)cc21

MAT-POS-11b63608-1
0.618

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O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCOc2ccc(Cl)cc21

EDG-MED-5d232de5-1
0.618

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O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-696356e4-1
0.618

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O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-7
0.618

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CC1(C)C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

ADA-UCB-dc2b944c-16
0.611

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C[C@H]1CCOc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

ALF-EVA-5b152d2f-6
0.609

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(F)cc21

RAL-THA-05e671eb-4
0.607

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O=C(Nc1cncc2ccccc12)C1CCCc2ccc(Cl)cc21

MIC-UNK-91acba05-4
0.607

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O=C(Nc1cncc2ccccc12)C1CCCc2ccc(Cl)cc21

ALP-POS-477dc5b7-1
0.607

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(F)cc21

ADA-UCB-dc2b944c-7
0.607

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C[C@@H]1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

MAT-POS-8a69d52e-2
0.604

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O=C(NNc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-4
0.604

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C[C@@H]1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

ALP-POS-d3acb8cc-4
0.604

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C[C@@H]1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

EDJ-MED-e4b030d8-2
0.604

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C[C@H]1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

ALP-POS-d3acb8cc-1
0.604

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C[C@H]1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

EDJ-MED-e4b030d8-3
0.604

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CC1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

MAT-POS-8a69d52e-1
0.604

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C[C@@H]1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

ALP-POS-d3acb8cc-2
0.604

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C[C@H]1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

MAT-POS-8a69d52e-3
0.604

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C[C@H]1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

ALP-POS-d3acb8cc-3
0.604

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O=C(Nc1cncc2ccccc12)[C@H]1CCNc2ccc(Cl)cc21

EDJ-MED-92e193ae-2
0.600

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O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

ALP-POS-477dc5b7-2
0.600

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O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

MIC-UNK-91acba05-5
0.600

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Cc1ccc2c(c1)[C@H](C(=O)Nc1cncc3ccccc13)CCO2

ADA-UCB-dc2b944c-5
0.600

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O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2ccc(Cl)cc21

EDJ-MED-92e193ae-1
0.600

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O=C(Nc1cncc2ccc(O)cc12)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-4
0.600

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Cc1ccc2c(c1)C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-5
0.600

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O=C(O)C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

MAK-UNK-8be7dca9-10
0.598

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

RAL-THA-05e671eb-2
0.596

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

ALP-POS-869ac754-1
0.596

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

RAL-THA-05e671eb-11
0.593

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

ALP-UNI-3735e77e-3
0.593

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CS(=O)(=O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

BEN-DND-c852c98b-5
0.591

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O=C(Nc1cncc2ccccc12)C1CCSc2ccc(Cl)cc21

MAT-POS-78e1d523-1
0.589

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O=C(Nc1cncc2cnccc12)C1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-3
0.589

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O=C(Nc1cncc2ccccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

MAT-POS-66a736cf-1
0.589

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O=C(Nc1cncc2ccccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

MIC-UNK-91acba05-3
0.589

View
O=C(Nc1cncc2cnccc12)[C@H]1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-2
0.589

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O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-1
0.589

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N#Cc1ccc2c(c1)C(C(=O)Nc1cncc3ccccc13)CCO2

DAR-DIA-6a508060-3
0.587

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Cc1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2c1

ALF-EVA-5b152d2f-2
0.587

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

ALP-POS-fe871b40-9
0.587

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

ALP-POS-d91e0300-1
0.587

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

RAL-THA-05e671eb-10
0.587

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O=C(Nc1cncc2ccccc12)[C@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-a13804f0-2
0.587

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-a13804f0-3
0.587

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N#Cc1ccc2c(c1)C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-7
0.587

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(C3CC3)cc21

DAR-DIA-6a508060-8
0.587

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N#Cc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

BEN-DND-c852c98b-1
0.585

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O=C(Nc1cncc2ccncc12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-2
0.582

View
O=C(Nc1cncc2ccncc12)[C@H]1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-3
0.582

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O=C(O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

MAK-UNK-8be7dca9-7
0.581

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(C(F)(F)F)cc21

RAL-THA-05e671eb-6
0.581

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COc1ccc2c(c1)C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-8
0.581

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O=C(Nc1cncc2ccc(C3CCC3)cc12)[C@@H]1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-7
0.579

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COc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

MAT-POS-f9802937-7
0.574

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(C3COC3)cc(Cl)cc21

EDJ-MED-e4b030d8-5
0.574

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CC(C)(O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

BEN-DND-c852c98b-3
0.574

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ncc(Cl)cc21

EDJ-MED-12f7f543-1
0.571

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O=C(Nc1cncc2ccccc12)C1CCOc2ncc(Cl)cc21

ALP-POS-fe871b40-5
0.571

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O=C(Nc1cncc2ccccc12)C1CCOc2ncc(Cl)cc21

RAL-THA-05e671eb-25
0.571

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Cc1cc2c(cc1Cl)C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-9
0.570

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O=C(O)c1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

MAK-UNK-8be7dca9-9
0.570

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O=C(Nc1cncc2ccccc12)C1CCOc2c(F)cc(Cl)cc21

RAL-THA-05e671eb-17
0.570

View
O=C(Nc1cncc2ccc(C(F)F)cc12)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-7
0.568

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccccc21

RAL-THA-05e671eb-1
0.568

View
O=C(Nc1cncc2ccc(OC(F)(F)F)cc12)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-2
0.567

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(Cl)cc(Cl)cc21

RAL-THA-05e671eb-16
0.565

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(Cl)cc(Cl)cc21

ALP-UNI-3735e77e-2
0.565

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O=C1COc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

VLA-UCB-1dbca3b4-16
0.565

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NC(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-4aa06b95-1
0.564

View
O=C(Nc1cncc2cc(C3CCC3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-5
0.562

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O=C(O)Cc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

MAK-UNK-8be7dca9-8
0.562

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CN1CC[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

EDG-MED-5d232de5-5
0.559

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C[C@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

MAT-POS-8a69d52e-5
0.559

View
C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

MAT-POS-8a69d52e-6
0.559

View
CN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-8416115c-2
0.559

View
CC1(C)COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-3
0.559

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C[S+]([O-])N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-12
0.559

View
CN1CC[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

EDG-MED-5d232de5-6
0.559

View
C[C@@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

MAT-POS-8a69d52e-7
0.559

View
CC1COc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

MAT-POS-8a69d52e-4
0.559

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C[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

EDJ-MED-e4b030d8-11
0.559

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C[C@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

ADA-UCB-dc2b944c-14
0.559

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C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

ADA-UCB-dc2b944c-13
0.559

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C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

BRU-THA-01b12488-1
0.559

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CN1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MIC-UNK-91acba05-6
0.559

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CC1(C)COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

ADA-UCB-dc2b944c-15
0.559

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O=C(Nc1cncc2ccccc12)C1CCOc2c(O)cc(Cl)cc21

ALP-POS-ce760d3f-1
0.559

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Discussion:

Contributor: Alfie Brennan, Evariste Technologies - Tue, 12 Jan 2021 17:40:43 +0000