Molecule Details

ALP-POS-a3de0cb1-13 View Submission
O=C(Nn1nnc2ccccc21)C(Cc1cccc(Cl)c1)c1ccc(N2CCCCC2=O)cc1
3-aminopyridine-like Assayed Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nn1nnc2ccccc21)C(Cc1cccc(Cl)c1)c1ccc(N2CCCCC2=O)cc1
MW: 473.16
Fraction sp3: 0.23
HBA: 5
HBD: 1
Rotatable Bonds: 6
TPSA: 80.12
cLogP: 4.7
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 50.9204838311658
IC50 (µM) - RapidFire: 81.8242006260075
Order Status
Ordered: 2020-08-25
Synthesis Location: enamine
Shipped: 2020-10-13

Singel acyclic N-N bonds

O=C(Nn1nnc2ccccc21)C(Cc1ccoc1)c1ccc(N2CCCCC2=O)cc1

ALP-POS-8ed8d9ec-8
0.722

View
Cc1ccc(C(Cc2cccc(Cl)c2)C(=O)Nn2nnc3ccccc32)cc1

ALP-POS-8ed8d9ec-15
0.714

View
O=C(Cc1cccc(Cl)c1)Nn1nnc2ccccc21

MAT-POS-bfb445d4-2
0.484

View
O=C(Nn1cnc2ccccc21)C(Cc1ccsc1)c1ccc(N2CCCCC2=O)cc1

ALP-POS-8ed8d9ec-14
0.448

View
O=C(Nn1cnc2ccccc21)C(Cc1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1

ALP-POS-a3de0cb1-12
0.444

View
O=C(Nc1nnn2ccccc12)C(Cc1ccsc1)c1ccc(N2CCCCC2=O)cc1

ALP-POS-a3de0cb1-8
0.417

View
COc1ccc(C(Cc2cccc(Cl)c2)C(=O)Nn2cnc3ccccc32)cc1

ALP-POS-8ed8d9ec-3
0.416

View
O=C(Cn1nnc2ccccc21)NCc1cccc(Cl)c1

MAT-POS-3b92565d-13
0.343

View
Cn1ccc(CN(C(=O)Nn2nnc3ccccc32)c2ccc(N3CCCCC3)cc2)c1

ALP-POS-bad7201a-12
0.336

View
O=C(Nn1nnc2ccccc21)N(Cc1ccoc1)c1ccc(N2CCCCC2)cc1

ALP-POS-bad7201a-2
0.331

View
O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCCCC2)cc1

CHO-MSK-00c5269a-5
0.331

View
CN(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc21

EDJ-MED-06d94977-2
0.327

View
O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CC2)cc1

DAR-DIA-093892e4-11
0.325

View
O=c1c(NCc2cccc(Cl)c2)c(-n2nnc3ccccc32)c1=O

DAR-DIA-2964957d-6
0.321

View
O=c1c(Nc2cccc(Cl)c2)c(Nn2nnc3ccccc32)c1=O

DAR-DIA-2964957d-7
0.318

View
CCCCC(C(=O)Nn1nncc1C1CC1)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-20
0.310

View
O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1

CHO-MSK-00c5269a-4
0.310

View
CCC(=O)Nc1ccc(N(Cc2ccccc2)C(=O)Nn2nnc3ccccc32)cc1

ALP-POS-a3de0cb1-1
0.306

View
O=C1CCCCN1c1ccc(N(Cc2ccoc2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-bad7201a-13
0.302

View
CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-6d04362c-2
0.300

View
CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-bad7201a-15
0.300

View
CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-3
0.300

View
Cc1ccc(N(Cc2ccsc2)C(=O)Nn2nnc3ccccc32)cc1

ALP-POS-bad7201a-9
0.300

View
Cc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-1
0.300

View
O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(C2CC2)cc1

DAR-DIA-093892e4-12
0.298

View
O=C(Nn1cnc2ccccc21)C(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-bad7201a-8
0.298

View
O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc21

JAN-GHE-5a013bed-2
0.296

View
O=C(NCc1cccc(N2CCCCC2=O)c1)c1cncnc1

MAR-TRE-9d18ae8c-65
0.296

View
CC(NC(=O)Nc1cccc(N2CCCCC2=O)c1)c1ccn[nH]1

BAR-COM-0f94fc3d-53
0.294

View
CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cn1

ALP-POS-75715966-5
0.293

View
COc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-2
0.293

View
Cc1nnn(NC(=O)Cc2cccc(Cl)c2)c1C

JAN-GHE-5a013bed-1
0.291

View
O=C1CCCCN1c1ccc(N(Cc2ccccc2)C(=O)Cc2n[nH]c3ccccc23)cc1

ALP-POS-a3de0cb1-16
0.289

View
CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)nc1

ALP-POS-75715966-1
0.286

View
CNc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-5
0.283

View
CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-8
0.282

View
O=C(Cc1cccc(Cl)c1)Nn1nncc1C1CC1

JAN-GHE-f4ca5a00-17
0.282

View
O=C(Cc1cccc(Cl)c1)Nn1c(=O)[nH]c2ccccc21

VLA-UNK-dc1d9354-1
0.279

View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-12
0.279

View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-3b92565d-14
0.279

View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-bfb445d4-1
0.279

View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-12
0.279

View
O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

PET-UNK-158bee2a-1
0.278

View
O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

VLA-UNK-4cf5aa07-1
0.278

View
CC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1

MAR-LAB-ff9967db-30
0.278

View
CCCCC(C(=O)Nn1cncc1C1CC1)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-18
0.275

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

MAT-POS-199e2e7c-1
0.274

View
O=C(Cn1nnc2ccccc21)N(CCC1CCCCC1)c1cccc(Cl)c1

VLA-UCB-34f3ed0c-2
0.274

View
O=C(Cc1cccc(Cl)c1)NC1CN2CCC1CC2

MIC-UNK-13557a72-1
0.274

View
O=C(Cc1cccc(Cl)c1)Nc1cncn1C1CC1

PET-UNK-8df914d1-5
0.273

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

EDJ-MED-a364e151-1
0.272

View
CNCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-11
0.272

View
O=C1C(=O)N(Cn2nnc3ccccc32)c2cc(-c3cccc(Cl)c3)ccc21

DAR-DIA-53551c05-14
0.270

View
O=C(Cc1cccc(Cl)c1)Nn1cncc1C1CC1

JAN-GHE-f4ca5a00-14
0.270

View
O=C(Cc1cccc(Cl)c1)Nc1cnc2n1CCCC2

EDJ-MED-6e43a462-11
0.270

View
CN(C)c1ccc(N(Cc2cc(Cl)cc(N3CCC3)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-10
0.269

View
O=C(Cc1cccc(Cl)c1)Cn1c(=O)[nH]c2ccccc21

VLA-UCB-1dbca3b4-2
0.268

View
CCCCC(C(=O)Nn1cnnc1C1CC1)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-19
0.267

View
CN(C)c1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-1
0.267

View
CN(C)c1ccc(C(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

RAL-THA-4a5dabff-5
0.266

View
Cc1ncc(NC(=O)Cc2cccc(Cl)c2)n1-c1ccccc1

BEN-DND-1e24cf73-3
0.265

View
Cn1nc(NC(=O)Cc2cccc(Cl)c2)c2ccccc21

NAU-LAT-a5c7d7cb-11
0.265

View
O=c1c(Nc2cccc(Cl)c2)c(-n2nnc3ccccc32)c1=O

DAR-DIA-2964957d-5
0.265

View
CN(C)c1ccc(N(Cc2cc(Cl)cc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-7
0.264

View
Cn1nnc(NC(=O)Cc2cccc(Cl)c2)n1

VLA-UNK-411a133b-1
0.264

View
O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc2c1=O

JAN-GHE-5a013bed-3
0.263

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1NCCC2

JIN-POS-6dc588a4-20
0.263

View
CC(=O)C(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-6
0.262

View
Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-15
0.259

View
O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

BEN-DND-02317c5c-8
0.259

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1cccc(Cl)c1

NIC-BIO-a68395b7-4
0.259

View
O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

PET-UNK-e44ffd04-1
0.259

View
O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

NAU-LAT-a5c7d7cb-12
0.259

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CC(=O)N2

RUB-POS-1325a9ea-1
0.259

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CC(=O)N2

MAT-POS-f7918075-7
0.259

View
CCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-3
0.258

View
O=C(Nc1nc2ccccc2[nH]1)C(CCC1CCCCC1)c1cccc(Cl)c1

ALP-POS-3fc1724e-8
0.258

View
O=C(Cc1cccc(Cl)c1)N[C@@H]1CCOC1

PET-UNK-f92d7c0c-4
0.257

View
O=C(Cc1cccc(Cl)c1)N[C@H]1CCOC1

PET-UNK-f92d7c0c-5
0.257

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccc(N2CCCC2=O)cc1

ALP-POS-95f71980-10
0.257

View
CC1CCN(C(=O)Cn2nnc3ccccc32)CC1

ANT-DIA-62e4526e-1
0.257

View
O=C(Cc1cccc(Cl)c1)Nc1ncn2ccccc12

EDJ-MED-50fe53e8-3
0.257

View
O=C(Cc1cccc(Cl)c1)Nc1ncnc2ccccc12

JIN-POS-6dc588a4-7
0.257

View
Cc1cc(F)cc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

MAT-POS-29385cc1-4
0.256

View
Cc1ccncc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-7
0.256

View
CN(C)c1ccc(C(Cc2ccsc2)C(=O)Nn2cnc3ccccc32)cc1

ALP-POS-a3de0cb1-7
0.256

View
CN(C)c1ccc(N(Cc2cc(Cl)cc(C(F)(F)F)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-6
0.256

View
O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1cccc(Cl)c1

MAR-TRE-f6f5f473-96
0.256

View
Cn1c(C(NC(=O)Cc2cc3ccccc3[nH]2)c2cccc(Cl)c2)nc2ccccc21

ALP-POS-ddb41b15-8
0.256

View
OC(Cc1cccc(Cl)c1)Cn1cncn1

MAT-POS-6da3605a-2
0.255

View
O[C@H](Cc1cccc(Cl)c1)Cn1cncn1

JAG-UCB-cedd89ab-2
0.255

View
Cn1nnnc1NC(=O)Cc1cccc(Cl)c1

VLA-UNK-411a133b-2
0.255

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(=O)O

JOH-UNI-abfda500-4
0.255

View
O=C(Cc1cccc(Cl)c1)Nc1cnnc2ccccc12

MAT-POS-f7918075-6
0.254

View
O=C(Cc1cccc(Cl)c1)Nc1cnnc2ccccc12

EDJ-MED-50fe53e8-2
0.254

View
O=C(Cc1cccc(Cl)c1)N1CCCC2C=CC=C3C=NC=C1C32

MIC-UNK-0870516a-4
0.254

View
C#CC(=O)N1CCOc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c21

JOH-UNI-3fc3434e-12
0.254

View
CC(C)NCCN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21

RUT-UNI-630c5802-22
0.254

View
C#CC(=O)N1CCOc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

JOH-UNI-ee5ed7c8-4
0.254

View
C#CC(=O)N1CCOc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c21

JOH-UNI-ee5ed7c8-12
0.254

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Discussion:

Contributor: Alpha Lee, PostEra - Thu, 20 Aug 2020 01:38:44 +0000