Molecule Details

ALF-EVA-5b152d2f-7 View Submission
O=C(Nc1cncc2ccc(C3CCC3)cc12)[C@@H]1CCOc2ccc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cncc2ccc(C3CCC3)cc12)[C@@H]1CCOc2ccc(Cl)cc21
MW: 392.13
Fraction sp3: 0.3
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 51.22
cLogP: 5.66
Covalent Warhead: ✗
Covalent Fragment: ✗

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

MAT-POS-b3e365b9-1

View

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

ALF-EVA-5b152d2f-5
0.750

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

ALP-POS-ce760d3f-7
0.721

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

EDG-MED-5d232de5-1
0.721

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

EDG-MED-5d232de5-2
0.721

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

ALP-POS-696356e4-1
0.721

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

BEN-DND-c852c98b-4
0.721

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

ALF-EVA-5b152d2f-2
0.705

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

MAK-UNK-8be7dca9-7
0.697

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

MAT-POS-f9802937-7
0.689

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

BEN-DND-c852c98b-5
0.689

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

BEN-DND-c852c98b-3
0.689

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

BEN-DND-c852c98b-1
0.681

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

BEN-DND-c852c98b-7
0.681

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

MAK-UNK-8be7dca9-8
0.674

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

MAT-POS-f7918075-1
0.670

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15
0.670

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

MAT-POS-b3e365b9-1
0.670

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

MAT-POS-b3e365b9-2
0.670

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

BEN-DND-c852c98b-6
0.667

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

ALP-POS-ce760d3f-3
0.663

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

BEN-DND-4f474d93-2
0.663

View
O=C(Nc1cncc2ccc(N3CCNCC3)cc12)C1CCOc2ccc(Cl)cc21

MAK-UNK-8be7dca9-4
0.660

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

BEN-DND-c852c98b-2
0.660

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

ALF-EVA-5b152d2f-3
0.652

View
O=C(Nc1cncc2cc3c(cc12)OCO3)[C@@H]1CCOc2ccc(Cl)cc21

WIL-UCB-7ba4ac3a-1
0.641

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

ALP-POS-ce760d3f-2
0.633

View
O=C(Nc1cncc2cnccc12)C1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-3
0.633

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

BEN-DND-4f474d93-1
0.633

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

MAK-UNK-8be7dca9-9
0.613

View
O=C(Nc1cncc2cc(CC3CC3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-8
0.598

View
NCc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

MAK-UNK-8be7dca9-5
0.594

View
NC(=O)Cc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

MAK-UNK-8be7dca9-2
0.582

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-1
0.579

View
O=C(Nc1cncc2c(Cl)cccc12)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-dc2b944c-8
0.579

View
O=C(Nc1cncc2cccc(Cl)c12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-3
0.568

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(C3CC3)cc21

DAR-DIA-6a508060-8
0.562

View
COc1c(Cl)ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c12

ALF-EVA-ced740bd-1
0.561

View
O=C(Nc1cnoc1C1CCC1)[C@@H]1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-11
0.559

View
COc1cc(Cl)c2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

ALF-EVA-ced740bd-2
0.556

View
NCc1cccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc12

NAU-LAT-b7d8c353-8
0.556

View
NCc1cccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc12

MAK-UNK-8be7dca9-6
0.556

View
O=C(Nc1oncc1C1CCC1)[C@H]1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-9
0.554

View
O=C(Nc1cncc2cccc(F)c12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-5
0.552

View
O=C(Nc1cncc2cccc(O)c12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-2
0.552

View
O=C(Nc1cnccc1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-9c7ec71b-2
0.548

View
O=C(Nc1cnccc1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-e9694d2b-1
0.548

View
Cc1ccncc1NC(=O)[C@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-3
0.543

View
Cc1ccncc1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-4
0.543

View
Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

BRU-CON-c4e3408a-1
0.543

View
Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-6
0.543

View
Cc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-13
0.543

View
O=C(Nc1cncc2cc(CN3CCNCC3)ccc12)C1CCOc2ccc(Cl)cc21

MAK-UNK-8be7dca9-1
0.542

View
Cc1cccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c12

BEN-DND-a7517465-1
0.541

View
O=C(Nc1cnccc1CO)C1CCOc2ccc(Cl)cc21

LON-WEI-0a73fcb8-7
0.532

View
CS(=O)(=O)c1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

MAK-UNK-919546f0-1
0.532

View
CS(=O)(=O)c1ccncc1NC(=O)[C@H]1CCOc2ccc(Cl)cc21

MAK-UNK-f481d203-2
0.532

View
CS(=O)(=O)c1ccncc1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21

MAK-UNK-f481d203-1
0.532

View
O=C(Nc1cnc(C(F)F)c2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-3
0.531

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

EDJ-MED-611d11e7-6
0.531

View
O=C(NNc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-4
0.531

View
O=C(Nc1cncc2nc[nH]c12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-fb4b7746-2
0.531

View
Cc1c(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)cncc1-c1ccccc1F

BEN-DND-a7517465-11
0.530

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1COc2ccc(Cl)cc21

MAR-UCB-6ab2ec87-5
0.526

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Br)cc21

MAT-POS-11b63608-1
0.526

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

BEN-DND-a7517465-10
0.526

View
Cc1ncc(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)c2ccccc12

ADA-UCB-dc2b944c-12
0.526

View
Cc1ncc(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc12

JOH-SUS-a69c159d-1
0.526

View
O=C(Nc1cnc(F)c2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-2
0.526

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

BEN-DND-c852c98b-8
0.526

View
O=C(Nc1cnc(F)c2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-5
0.525

View
COc1cccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c12

BEN-DND-a7517465-6
0.525

View
Cn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-4
0.522

View
O=C(Nc1cnoc1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-7
0.521

View
O=C(Nc1cnc(Br)c2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-dc2b944c-11
0.520

View
Cn1c(=O)[nH]c2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21

EDG-MED-0e5afe9d-1
0.520

View
CN1CCN(c2ccncc2NC(=O)C2CCOc3ccc(Cl)cc32)CC1

NAU-LAT-b7d8c353-6
0.520

View
Cn1c(=O)[nH]c2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c21

EDJ-MED-fb4b7746-4
0.520

View
O=C(Nc1oncc1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-6
0.516

View
O=C(Nc1cn[nH]c1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

VLA-UCB-53bdeed6-3
0.516

View
O=C(Nc1cnc(C(F)(F)F)c2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-4
0.515

View
O=C(Nc1cnnc2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-UNI-1b27fa5e-1
0.515

View
O=C(Nc1cncc2[nH]c(=O)[nH]c12)C1CCOc2ccc(Cl)cc21

EDG-MED-0e5afe9d-2
0.515

View
O=C(Nc1cncc2[nH]c(=O)[nH]c12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-fb4b7746-3
0.515

View
O=C(Nc1cnc(C(F)F)c(Cl)c1Cl)C1CCOc2ccc(Cl)cc21

JOH-UNI-1b27fa5e-6
0.510

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

BEN-DND-a7517465-8
0.510

View
O=C(Nc1cnccc1-c1ccccc1)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-7
0.510

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

BEN-DND-c852c98b-10
0.510

View
O=C(Nc1cnc(C(F)F)cc1Cl)C1CCOc2ccc(Cl)cc21

JOH-UNI-1b27fa5e-7
0.505

View
COc1ncc(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc12

JOH-UNI-f51e3bbc-2
0.505

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

NAU-LAT-b7d8c353-2
0.505

View
COCCOc1ccc2cncc(NC(=O)[C@@H]3COc4ccc(Cl)cc43)c2c1

ERI-UCB-b3e6b0c2-7
0.505

View
NCc1ccc2cncc(NC(=O)[C@@H]3COc4ccc(Cl)cc43)c2c1

ERI-UCB-b3e6b0c2-1
0.500

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

RAL-THA-05e671eb-4
0.500

View
Cn1cnc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21

MAT-POS-2bb0cf2b-2
0.500

View
O=C(Nc1cccc2cn[nH]c12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-13
0.500

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

ADA-UCB-dc2b944c-7
0.500

View
O=C(Nc1nncc2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-UNI-1b27fa5e-2
0.500

View
Cn1cnc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c21

EDJ-MED-fb4b7746-1
0.500

View
O=C(Nc1c[n+]([O-])cc2ccccc12)[C@H]1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-4
0.495

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

RAL-THA-05e671eb-6
0.495

View

Discussion:

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