Molecule Details

MAT-POS-e9e99895-11 View Submission
COCC(=O)NC(C)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1
Molecular Properties
SMILES:
COCC(=O)NC(C)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1
MW: 431.08
Fraction sp3: 0.19
HBA: 4
HBD: 2
Rotatable Bonds: 6
TPSA: 80.32
cLogP: 4.16
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 9.33412900691923
Order Status
Ordered: 2020-12-29
Synthesis Location: enamine
Shipped: 2021-03-03

Long aliphatic chain

Dipeptide

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

MAT-POS-e9e99895-10
0.785

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

MAT-POS-e9e99895-12
0.747

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

MAT-POS-e9e99895-9
0.733

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

MAT-POS-fce787c2-9
0.684

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

MAT-POS-e9e99895-6
0.633

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

MAT-POS-e9e99895-3
0.628

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

MAT-POS-e9e99895-7
0.620

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

MAT-POS-e9e99895-13
0.617

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

MAT-POS-e9e99895-4
0.592

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

MAT-POS-e9e99895-5
0.574

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

MAT-POS-e9e99895-1
0.571

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

MAT-POS-fce787c2-7
0.571

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

MAT-POS-e9e99895-2
0.563

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

MAT-POS-e9e99895-8
0.552

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

MAT-POS-fce787c2-6
0.548

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

MAT-POS-de59a476-4
0.489

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

MAT-POS-de59a476-2
0.478

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

PET-UNK-dd44aeb6-2
0.472

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

NAU-LAT-2fed8305-1
0.472

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

RAL-THA-2d450e86-24
0.472

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

MAT-POS-23a8a11a-1
0.471

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

ALP-POS-f13221e1-2
0.462

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

MAT-POS-de59a476-5
0.453

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

MAT-POS-3b92565d-2
0.452

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

ALP-POS-3b848b35-1
0.452

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

RAL-THA-2d450e86-18
0.452

View
CCOc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-fce787c2-1
0.447

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

MAT-POS-de59a476-1
0.444

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

MAT-POS-fce787c2-4
0.444

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

MAT-POS-fce787c2-3
0.444

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

VLA-UNK-9a7dc93f-5
0.442

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

VLA-UNK-9a7dc93f-6
0.442

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

PET-UNK-8c422e11-1
0.438

View
O=C(Cc1ccccc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-36
0.437

View
Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl

RAL-THA-2d450e86-8
0.435

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

RAL-THA-2d450e86-9
0.435

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

MAT-POS-fce787c2-11
0.435

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

DAR-DIA-0587064e-4
0.434

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-1
0.432

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

MAT-POS-1f3f1a6f-3
0.432

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-29
0.432

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-3b92565d-1
0.432

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

MAT-POS-fce787c2-5
0.430

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

MAT-POS-1f3f1a6f-1
0.429

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

PET-UNK-8c422e11-2
0.429

View
COc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-4
0.427

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

MAT-POS-1f3f1a6f-2
0.426

View
COc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-22
0.426

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

MAT-POS-1f3f1a6f-4
0.424

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

RAL-THA-2d450e86-25
0.424

View
Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-27
0.424

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

PET-UNK-dd44aeb6-1
0.424

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

MAT-POS-de59a476-6
0.423

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

MIC-UNK-df9dcda8-4
0.423

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

ALP-POS-df536be7-5
0.423

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

RAL-THA-2d450e86-33
0.422

View
COCC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-34
0.422

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

DAR-DIA-0587064e-7
0.422

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

RAL-THA-2d450e86-2
0.420

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

PET-UNK-8c422e11-4
0.420

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

DAR-DIA-0587064e-2
0.420

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

RAL-THA-2d450e86-15
0.419

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

RAL-THA-2d450e86-6
0.419

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

PET-UNK-3c72d439-1
0.419

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

MIC-UNK-37660950-2
0.419

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

MAT-POS-afd4d4fd-3
0.418

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

VLA-UNK-b9c208fe-2
0.418

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

MAT-POS-fce787c2-2
0.416

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

RAL-THA-2d450e86-30
0.416

View
COc1ccccc1OCCC(=O)Nc1cncc2ccccc12

MAR-UCB-f313ec4d-3
0.415

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

VLA-UNK-9a7dc93f-1
0.415

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

RAL-THA-1d44ff04-6
0.414

View
COCC(=O)N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

RAL-THA-4aa06b95-5
0.413

View
C=CC(=O)Nc1cncc2ccccc12

LON-WEI-af038623-3
0.412

View
COc1cc(C(=O)Nc2cncc3ccccc23)cc(OC)c1C

UNK-UNK-2ede4078-34
0.411

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

RAL-THA-2d450e86-21
0.411

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

VLA-UNK-9a7dc93f-7
0.411

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

MAT-POS-fce787c2-8
0.411

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

RAL-THA-2d450e86-19
0.409

View
Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-1
0.409

View
Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-20
0.409

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

RAL-THA-2d450e86-32
0.407

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

NAU-LAT-2fed8305-9
0.407

View
O=C(Cc1ccc(Cl)s1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-6
0.407

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

ADA-UCB-6c2cb422-1
0.407

View
COc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-11
0.404

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

DAR-DIA-0587064e-1
0.404

View
COC1(C(=O)Nc2cncc3ccccc23)CCSc2cc(Cl)c(Cl)cc21

MIC-UNK-ea4eb352-8
0.404

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

ALP-POS-d7944b10-16
0.404

View
COCCN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-a02b439d-3
0.404

View
O=C(Cc1ccncc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-34
0.402

View
COc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-39
0.402

View
O=C(Cc1cccc(Cl)n1)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-2
0.402

View
Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-13
0.402

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

PET-UNK-dd44aeb6-3
0.402

View
CNCc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

BEN-DND-d1eb1f41-4
0.402

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

RAL-THA-2d450e86-28
0.402

View
COCC1(C(=O)Nc2cncc3ccccc23)CC(=O)Nc2cc(Cl)c(Cl)cc21

EDJ-MED-4f704dc9-2
0.402

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

PET-UNK-bb7ffe78-1
0.400

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

PET-UNK-bb7ffe78-2
0.400

View

Discussion:

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