Molecule Details

MAT-POS-e9e99895-7 View Submission
CC(NC(=O)Cc1ccc(-n2cnnn2)cc1)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1
Molecular Properties
SMILES:
CC(NC(=O)Cc1ccc(-n2cnnn2)cc1)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1
MW: 545.11
Fraction sp3: 0.11
HBA: 7
HBD: 2
Rotatable Bonds: 7
TPSA: 114.69
cLogP: 4.73
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 4.86021576406508
Order Status
Ordered: 2020-12-29
Synthesis Location: enamine
Shipped: 2021-03-03

Dipeptide

CC(NC(=O)CN)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-e9e99895-10
0.639

View
COCC(=O)NC(C)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-e9e99895-11
0.620

View
CN(C)CCC(=O)NC(C)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-e9e99895-12
0.614

View
CC(NC(=O)COc1ccc(C(N)=O)cc1)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-e9e99895-9
0.582

View
CNC(C)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-fce787c2-9
0.557

View
CC(NC(=O)CN1CCN(C2CC2)C1=O)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-e9e99895-6
0.548

View
Cn1nc(C(=O)NC(C)(C(=O)Nc2cncc3ccccc23)c2ccc(Cl)c(Cl)c2)cc1C#N

MAT-POS-e9e99895-4
0.540

View
O=C(Cc1ccc(-n2cnnn2)cc1)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-ee07cf00-15
0.534

View
CN1CCC(C(=O)NC(C)(C(=O)Nc2cncc3ccccc23)c2ccc(Cl)c(Cl)c2)C1

MAT-POS-e9e99895-13
0.532

View
CC(NC(=O)C1CCC(=O)NC1)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-e9e99895-3
0.513

View
CC(NC(=O)c1cc2n(n1)CCO2)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-e9e99895-5
0.513

View
Cc1nc2n(n1)CC(C(=O)NC(C)(C(=O)Nc1cncc3ccccc13)c1ccc(Cl)c(Cl)c1)CC2

MAT-POS-e9e99895-8
0.508

View
CC(C)N1CCOC(C(=O)NC(C)(C(=O)Nc2cncc3ccccc23)c2ccc(Cl)c(Cl)c2)C1

MAT-POS-e9e99895-2
0.504

View
CC(N)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-e9e99895-1
0.500

View
CC(N)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-fce787c2-7
0.500

View
O=C(Cc1ccc(-n2cnnn2)cc1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-dbbfd3db-1
0.484

View
O=C(Nc1cncc2ccccc12)C(F)(F)c1ccc(Cl)c(Cl)c1

MAT-POS-fce787c2-6
0.480

View
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2ccccc12

MAT-POS-23a8a11a-1
0.446

View
Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl

RAL-THA-2d450e86-8
0.429

View
O=C(Cc1cc(Cl)ccc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-24
0.419

View
O=C(Cc1cc(Cl)ccc1Cl)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-2
0.419

View
O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-32
0.417

View
O=C(Cc1ccc(Cl)cc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-2
0.416

View
O=C(Cc1ccc(Cl)c(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-9
0.415

View
Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-3
0.406

View
CC(C)(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

NAU-LAT-2fed8305-1
0.406

View
O=C(Cc1ccc(F)c(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-6
0.402

View
CCOc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-fce787c2-1
0.400

View
COc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-4
0.394

View
CC(F)(F)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-8c422e11-1
0.393

View
Cc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-15
0.389

View
O=C(Cc1cc(Cl)c(F)c(Cl)c1)Nc1cncc2ccccc12

VLA-UNK-b9c208fe-2
0.387

View
Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-13
0.387

View
CCC(F)(F)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-8c422e11-2
0.386

View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1ccc(-n2cnnn2)cn1

ALP-UNI-0676e700-20
0.386

View
CS(=O)(=O)NCc1cc(Cl)c(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-df536be7-5
0.381

View
Cn1ccc2ccc(CC(=O)Nc3cncc4ccccc34)cc21

ALP-POS-f13221e1-1
0.381

View
CS(=O)(=O)c1ccc(CNc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)cc1

MIC-UNK-37660950-2
0.380

View
Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-27
0.380

View
NC(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-4
0.378

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1
0.377

View
O=C(Cc1cccc(C(F)(F)F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-31
0.376

View
O=C(Cc1ccc(F)cc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-7
0.375

View
O=C(Cc1ccccc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-36
0.375

View
CC(=O)NC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-1f3f1a6f-3
0.375

View
CNC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-fce787c2-5
0.373

View
O=C(Cc1cc(F)c(F)c(Cl)c1)Nc1cncc2ccccc12

VLA-UNK-9a7dc93f-1
0.373

View
O=C(Nc1cncc2ccccc12)C1(c2cccc(Cl)c2)CC1

NAU-LAT-2fed8305-2
0.373

View
CCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-bb7ffe78-1
0.373

View
O=C(Cc1cncc(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-30
0.371

View
O=C(Cc1cc(Cl)cc(Cl)c1)Nc1cncc2ccccc12

MAT-POS-fce787c2-2
0.371

View
CC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-fce787c2-3
0.370

View
COc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-22
0.369

View
CC(F)(F)Oc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-8c422e11-4
0.368

View
Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-20
0.367

View
Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-1
0.367

View
COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-3b92565d-2
0.366

View
COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-18
0.366

View
COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

ALP-POS-3b848b35-1
0.366

View
N#Cc1cc(CC(=O)Nc2cncc3ccccc23)cc(Cl)c1F

VLA-UNK-b9c208fe-1
0.365

View
O=C(Cc1ccc(Cl)cn1)Nc1cncc2ccccc12

RAL-THA-2d450e86-33
0.364

View
N#Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-5
0.364

View
O=C(Nc1cncc2ccccc12)C(CO)c1ccc(Cl)c(Cl)c1

MAT-POS-fce787c2-11
0.364

View
O=C(Cc1ccccc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-1
0.363

View
O=C(Cc1cc(Cl)cc(C(F)(F)CO)c1)Nc1cncc2ccccc12

MIC-UNK-08fa0751-2
0.362

View
COCCOC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-de59a476-4
0.362

View
Cc1ccc2occ(CC(=O)Nc3cncc4ccccc34)c2c1

BAR-COM-0f94fc3d-47
0.362

View
O=C(Cc1cccc(Cl)c1Cl)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-3
0.361

View
COC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-de59a476-2
0.360

View
O=C(COc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-2
0.360

View
O=C(Nc1cncc2ccccc12)C(NCC1CC1)c1ccc(Cl)c(Cl)c1

MAT-POS-1f3f1a6f-4
0.359

View
O=C(Cc1cc(Cl)cc(OCc2ccccc2Cl)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-7
0.358

View
O=C(Nc1cncc2ccccc12)C(O)c1ccc(Cl)c(Cl)c1

MAT-POS-de59a476-1
0.358

View
O=C(Nc1cncc2ccccc12)C(O)c1ccc(Cl)c(Cl)c1

MAT-POS-fce787c2-4
0.358

View
NC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-1f3f1a6f-1
0.358

View
N#CC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-fce787c2-8
0.357

View
CN(C)C(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-1f3f1a6f-2
0.357

View
N#Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-21
0.357

View
O=C(Nc1cncc2ccccc12)C(OCCO)c1ccc(Cl)c(Cl)c1

MAT-POS-de59a476-5
0.357

View
CNC(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-5
0.357

View
COCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

DAR-DIA-0587064e-4
0.356

View
CCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

DAR-DIA-0587064e-2
0.356

View
O=C(Cc1cc(Cl)ccc1F)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-1
0.355

View
O=C(Cc1cccc(Cl)c1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-19
0.355

View
O=C(Cc1cc(Cl)ccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-25
0.355

View
NC(=O)Nc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MIC-UNK-df9dcda8-3
0.354

View
CNC(=O)Cn1cc(CC(=O)Nc2cncc3ccccc23)ccc1=O

RAL-THA-065e0743-1
0.353

View
CNC(=O)CNC(=O)c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-6479a3a9-3
0.353

View
CNC(=O)CNC(=O)c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-1
0.353

View
CNC(=O)CNCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-d7944b10-2
0.353

View
O=C(Cc1cccc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-10
0.352

View
O=C(Cc1cc(Cl)co1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-9
0.352

View
COc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-11
0.351

View
O=C(Cc1cc(F)cc(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-14
0.351

View
O=C(Cc1cc(Cl)ccn1)Nc1cncc2ccccc12

PET-UNK-3c72d439-1
0.351

View
CNCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

BEN-DND-d1eb1f41-4
0.351

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-29
0.351

View
CC1(c2cccc(CC(=O)Nc3cncc4ccccc34)c2)CC1

DAR-DIA-0cde14eb-46
0.351

View
O=C(Cc1cc(Cl)cc(C(F)F)c1)Nc1cncc2ccccc12

MIC-UNK-16ccb665-3
0.351

View
CCCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-bb7ffe78-3
0.351

View

Discussion:

Contributor: Matt Robinson, PostEra - Wed, 30 Dec 2020 06:23:58 +0000