Molecule Details

ALP-POS-e2fddb0f-2 View Submission
Nc1nn(C(=O)C2CCOc3ccc(Cl)cc32)c2cc(F)ccc12
Molecular Properties
SMILES:
Nc1nn(C(=O)C2CCOc3ccc(Cl)cc32)c2cc(F)ccc12
MW: 345.07
Fraction sp3: 0.18
HBA: 5
HBD: 1
Rotatable Bonds: 1
TPSA: 70.14
cLogP: 3.62
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
IC50 (µM) - RapidFire: 53.2515909038562
Order Status
Shipped: 2020-10-28

N-Acyl substituted azoheterocycles

aniline

Nc1nn(C(=O)C2CCOc3ccc(Cl)cc32)c2cc(F)ccc12

ALP-POS-e2fddb0f-2
1.000

View
COc1ccc2c(N)nn(C(=O)C3CCOc4ccc(Cl)cc43)c2c1

ALP-POS-79636100-2
0.714

View
Nc1nn(C(=O)C2CCOc3ccc(Cl)cc32)c2ccncc12

ALP-POS-902f21bb-2
0.628

View
Nc1nn(C(=O)C2CCOc3ccc(Cl)cc32)c2cccc(F)c12

ALP-POS-6495d03e-5
0.616

View
Nc1nn(C(=O)C2CCOc3ccc(Cl)cc32)c2cccnc12

ALP-POS-6495d03e-4
0.567

View
Cc1nn(C)c2c1c(N)nn2C(=O)C1CCOc2ccc(Cl)cc21

ALP-POS-6495d03e-1
0.533

View
COc1ccc2c(N)n(C(=O)C3CCOc4ccc(Cl)cc43)nc2c1

ALP-POS-e2fddb0f-1
0.526

View
Cc1cc(C(F)(F)F)nc2c1c(N)nn2C(=O)C1CCOc2ccc(Cl)cc21

ALP-POS-6495d03e-6
0.526

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

PET-UNK-03fd2068-1
0.474

View
NC1=NN(C(=O)C2CCOc3ccc(Cl)cc32)C2C=CC=C(F)C12

ALP-POS-6495d03e-2
0.469

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

JOH-SUS-a69c159d-5
0.469

View
O=C(Nc1[nH]nc2cc(F)ccc12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-9
0.454

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

ALP-POS-696356e4-1
0.454

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

ALP-POS-ce760d3f-7
0.454

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

EDG-MED-5d232de5-2
0.454

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

EDG-MED-5d232de5-1
0.454

View
O=C(Nc1[nH]nc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-4
0.449

View
Nc1cncc2c1CCCN2C(=O)[C@@H]1CCOc2ccc(Cl)cc21

DAR-DIA-5a24bef0-1
0.440

View
O=C(Nc1c(F)nc(F)c2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-7
0.440

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

JOH-SUS-a69c159d-2
0.439

View
C=C(C(=O)C1CCOc2ccc(Cl)cc21)c1cncn1C1CC1

JAG-UCB-c61058a9-36
0.432

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

JOH-UNI-1b27fa5e-7
0.432

View
COC1=CC2C(C=C1)C(N)=NN2C(=O)C1CCOc2ccc(Cl)cc21

ALP-POS-6495d03e-8
0.431

View
Cn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-4
0.430

View
O=C(Nc1nc2ccc(F)cn2n1)C1CCOc2ccc(Cl)cc21

LON-WEI-0a73fcb8-3
0.430

View
O=C(Nc1cncn2cncc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-51d3200d-4
0.423

View
CN(C(=O)C1CCOc2ccc(Cl)cc21)c1ccc(Cl)cn1

LON-WEI-0a73fcb8-5
0.418

View
Cc1c(N)cncc1NC(=O)C1CCOc2ccc(Cl)cc21

MAT-POS-7ddaf7de-4
0.417

View
O=C1CN(C(=O)C2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-64bf4c5d-2
0.417

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

MAT-POS-b3e365b9-1
0.414

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

MAT-POS-f7918075-1
0.414

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

VLA-UCB-1dbca3b4-15
0.414

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

MAT-POS-b3e365b9-2
0.414

View
O=C(Nc1c(F)nc(F)c2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-6
0.414

View
O=C(Nc1cncn2nccc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-51d3200d-3
0.414

View
O=C(Nc1cncc2cc(F)cc(F)c12)C1CCOc2ccc(Cl)cc21

MIC-UNK-7574fcc6-2
0.414

View
O=C(Nc1snc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UNK-0ffe3317-7
0.412

View
O=C(Nc1snc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-158bee2a-5
0.412

View
Cc1cc(N)ncc1NC(=O)C1CCOc2ccc(Cl)cc21

MAT-POS-1f3c8e6f-1
0.412

View
O=C(Nc1n[nH]c2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

JAG-UCB-52b62a6f-18
0.412

View
O=C(Cc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-1
0.410

View
CC(C)n1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-2
0.408

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

JOH-UNI-1b27fa5e-6
0.408

View
NC(=O)c1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-14f31916-2
0.408

View
NC(=O)c1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-acfe5bae-5
0.408

View
O=C(Nc1cncc2sc(CO)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-8040981b-1
0.408

View
O=C(Nc1ncc(CO)o1)[C@@H]1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-41
0.406

View
O=C(Nc1cncc2sc(Cl)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-14f31916-5
0.406

View
Cc1cnsc1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-158bee2a-7
0.404

View
Cn1ncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1C(F)F

MAT-POS-a2421bb6-4
0.404

View
NCc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-a2421bb6-3
0.404

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

EDJ-MED-fb4b7746-1
0.404

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

MAT-POS-2bb0cf2b-2
0.404

View
Cc1ccnc(N)c1NC(=O)C1CCOc2ccc(Cl)cc21

MAT-POS-b5c94171-1
0.402

View
O=C(Nc1cncn1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-3e029fdc-1
0.402

View
O=C(Nc1cncn1C1CC1)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-1
0.402

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

JAG-UCB-c61058a9-7
0.402

View
Cc1cc(NC(=O)C2CCOc3ccc(Cl)cc32)ncc1N

TAT-ENA-0e28ea53-1
0.402

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

ALF-EVA-5b152d2f-2
0.402

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

JOH-SUS-a69c159d-3
0.402

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

JOH-SUS-a69c159d-4
0.402

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

ALF-EVA-5b152d2f-4
0.402

View
O=C(Nc1cncc2sncc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-b1ef24dc-8
0.400

View
O=C(CCl)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-05e51b3f-9
0.400

View
O=C(CCl)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-50c39ae8-6
0.400

View
O=C(Cn1nnc2ccccc21)[C@@H]1CCOc2ccc(Cl)cc21

VLA-UCB-50c39ae8-5
0.400

View
Cn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-1
0.400

View
O=C(Nc1cncc2oncc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-b1ef24dc-7
0.400

View
O=C(Cn1nnc2ccccc21)[C@H]1CCOc2ccc(Cl)cc21

VLA-UCB-05e51b3f-8
0.400

View
Nc1cncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1C1CC1

MAT-POS-afb6844f-4
0.400

View
CC(=O)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-05e51b3f-4
0.398

View
CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-50c39ae8-1
0.398

View
Cc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-14f31916-1
0.398

View
Cc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-d8472c4f-6
0.398

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

LON-WEI-0a73fcb8-7
0.398

View
O=C(Nn1cncc1C1CC1)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-21
0.398

View
COc1ncccc1N(C)C(=O)C1CCOc2ccc(Cl)cc21

LON-WEI-0a73fcb8-2
0.398

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

ERI-UCB-9c7ec71b-2
0.398

View
O=C(Nc1nncn1C1CC1F)C1CCOc2ccc(Cl)cc21

JOH-UNI-d0d90dc1-3
0.398

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

EDJ-MED-e9694d2b-1
0.398

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

BEN-DND-c852c98b-6
0.396

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

ADA-UCB-dc2b944c-12
0.396

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

JOH-SUS-a69c159d-1
0.396

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

JAG-UCB-c61058a9-6
0.396

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

ALP-POS-82da25a3-1
0.394

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

JOH-UNI-f51e3bbc-2
0.394

View
Cc1c(NC(=O)C2CCOc3ccc(Cl)cc32)cncc1N(C)C

MAT-POS-afb6844f-2
0.394

View
CCn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-3
0.394

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

JAG-UCB-c61058a9-11
0.394

View
CC(=O)Nc1cn2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2n1

EDJ-MED-e18764cb-1
0.393

View
CC(=O)Nc1cn2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2n1

MAT-POS-af1eef35-1
0.393

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

BEN-DND-c852c98b-9
0.393

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

BEN-DND-a7517465-9
0.393

View
O=C(Nc1cncc2sccc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-7f7e354d-1
0.392

View
Cn1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c21

PET-UNK-e274cad4-7
0.392

View
CN(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

MAK-UNK-3875bbc8-2
0.392

View
CN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

WIL-UCB-7ba4ac3a-2
0.392

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

BEN-DND-a7517465-5
0.392

View
Nc1cncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1C1CCC1

MAT-POS-afb6844f-5
0.392

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

ADA-UCB-dc2b944c-11
0.392

View

Discussion:

Contributor: Alpha Lee, PostEra - Thu, 15 Oct 2020 14:38:18 +0000