Molecule Details

MAT-POS-e9e99895-9 View Submission
CC(NC(=O)COc1ccc(C(N)=O)cc1)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1
Molecular Properties
SMILES:
CC(NC(=O)COc1ccc(C(N)=O)cc1)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1
MW: 536.1
Fraction sp3: 0.11
HBA: 5
HBD: 3
Rotatable Bonds: 8
TPSA: 123.41
cLogP: 4.69
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 12.4138911398542
Order Status
Ordered: 2020-12-29
Synthesis Location: enamine
Shipped: 2021-03-03

Long aliphatic chain

Dipeptide

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

MAT-POS-e9e99895-11
0.733

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

MAT-POS-e9e99895-10
0.719

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

MAT-POS-e9e99895-12
0.653

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

MAT-POS-fce787c2-9
0.593

View
CC(NC(=O)Cc1ccc(-n2cnnn2)cc1)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-e9e99895-7
0.582

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

MAT-POS-e9e99895-6
0.564

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

MAT-POS-e9e99895-3
0.557

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

MAT-POS-e9e99895-13
0.547

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

MAT-POS-e9e99895-4
0.527

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

MAT-POS-e9e99895-1
0.516

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

MAT-POS-fce787c2-7
0.516

View
NC(=O)c1ccc(OCC(=O)NC(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

EDJ-MED-ee07cf00-12
0.514

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
0.509

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

MAT-POS-e9e99895-2
0.504

View
NC(=O)c1ccc(OCC(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1

ALP-UNI-dbbfd3db-5
0.479

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

MAT-POS-fce787c2-6
0.479

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

ALP-POS-f13221e1-2
0.450

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

RAL-THA-1d44ff04-4
0.427

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

PET-UNK-dd44aeb6-2
0.416

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

NAU-LAT-2fed8305-1
0.416

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

RAL-THA-2d450e86-24
0.416

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

MAT-POS-23a8a11a-1
0.414

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

MAT-POS-3b92565d-2
0.413

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

ALP-POS-3b848b35-1
0.413

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

RAL-THA-2d450e86-18
0.413

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

DAR-DIA-0587064e-4
0.413

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

MAT-POS-1f3f1a6f-3
0.410

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

MAT-POS-de59a476-2
0.408

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

MAT-POS-de59a476-4
0.407

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

PET-UNK-8c422e11-1
0.402

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

MAT-POS-de59a476-5
0.402

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

PET-UNK-8c422e11-4
0.400

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

DAR-DIA-0587064e-2
0.400

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

PET-UNK-8c422e11-3
0.398

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

MIC-UNK-16ccb665-1
0.398

View
Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl

RAL-THA-2d450e86-8
0.398

View
NC(=O)COc1ccc(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1

ALP-UNI-0676e700-21
0.397

View
CCOc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-fce787c2-1
0.396

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

PET-UNK-bb7ffe78-2
0.394

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

PET-UNK-8c422e11-2
0.394

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

MAT-POS-fce787c2-5
0.394

View
COC(C(=O)Nc1cncc2ccccc12)c1cc(F)c(F)c(Cl)c1

VLA-UNK-9a7dc93f-5
0.393

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

VLA-UNK-9a7dc93f-6
0.393

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

MAT-POS-1f3f1a6f-1
0.392

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

MAT-POS-fce787c2-3
0.392

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

MAT-POS-1f3f1a6f-4
0.391

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

MAT-POS-1f3f1a6f-2
0.390

View
COc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-4
0.390

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

DAR-DIA-0587064e-7
0.389

View
Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-27
0.388

View
O=C(Nc1cncc2ccccc12)N(c1ccc(Cl)cc1)c1ccc(Cl)cc1

RYA-UNI-14580791-1
0.388

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

MIC-UNK-df9dcda8-3
0.387

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

DAR-DIA-0587064e-1
0.386

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

VLA-UNK-b9c208fe-1
0.385

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

RAL-THA-2d450e86-15
0.385

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

RAL-THA-2d450e86-6
0.385

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

RAL-THA-2d450e86-9
0.385

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

MAT-POS-fce787c2-11
0.385

View
O=C(Cc1ccccc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-36
0.384

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

RAL-THA-2d450e86-2
0.384

View
N#Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-3
0.383

View
N#Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-28
0.383

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-29
0.383

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-1
0.383

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-3b92565d-1
0.383

View
CC(=O)NCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

NAU-LAT-0543f7f2-9
0.383

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

VLA-UNK-b9c208fe-2
0.382

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

VLA-UNK-9a7dc93f-1
0.381

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

MAT-POS-fce787c2-2
0.380

View
O=C(COC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1)NC1CC1

MAT-POS-de59a476-6
0.379

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

MAT-POS-de59a476-1
0.379

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

MAT-POS-fce787c2-4
0.379

View
O=C(Cc1cc(Cl)cs1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-5
0.379

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

RAL-THA-1d44ff04-5
0.376

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

ALP-POS-df536be7-5
0.376

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

MIC-UNK-df9dcda8-4
0.376

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

MIC-UNK-37660950-2
0.376

View
O=C(CCc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-3
0.375

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

PET-UNK-dd44aeb6-1
0.375

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

RAL-THA-2d450e86-25
0.375

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

RAL-THA-2d450e86-19
0.375

View
O=C(Cc1cc(Cl)cc(OCc2ncn[nH]2)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-2
0.373

View
O=C(Nc1cncc2ccccc12)N(CCC1CCCCC1)c1cc(Cl)ccc1Cl

ADA-UCB-dc2b944c-17
0.373

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

NAU-LAT-2fed8305-9
0.373

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

RAL-THA-2d450e86-33
0.373

View
O=C(Cc1cc(Cl)cc(Oc2cccnc2)c1)Nc1cncc2ccccc12

MAT-POS-9ff17035-3
0.372

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

PET-UNK-3c72d439-1
0.371

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CNCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-13
0.371

View
COC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-6
0.369

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

MIC-UNK-08fa0751-2
0.369

View
CC(C(N)=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-281d2ee9-1
0.369

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

MAT-POS-afd4d4fd-3
0.369

View
O=C(Cc1cc(Cl)cc(OCC2CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-3
0.368

View
O=C(Cc1cc(Cl)cc(OCc2ccccc2)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-5
0.368

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

MAT-POS-fce787c2-10
0.368

View
COc1ccccc1OCCC(=O)Nc1cncc2ccccc12

MAR-UCB-f313ec4d-3
0.368

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

PET-UNK-bb7ffe78-1
0.368

View
O=C(Cc1cc(Cl)cc(OCCc2ccccc2)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-6
0.368

View
O=C(Cc1cc(Cl)cc(C(=O)NO)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-13
0.367

View

Discussion:

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