Molecule Details

MAK-UNK-8fdbca50-14 View Submission
CNCc1cc(-c2cc(C(C)N(C)C(=O)C3CCN(C(=O)CCl)CC3)ccc2F)n(S(=O)(=O)c2cccnc2)c1
Molecular Properties
SMILES:
CNCc1cc(-c2cc(C(C)N(C)C(=O)C3CCN(C(=O)CCl)CC3)ccc2F)n(S(=O)(=O)c2cccnc2)c1
MW: 590.121
Fraction sp3: 0.39
HBA: 7
HBD: 1
Rotatable Bonds: 9
TPSA: 104.61
cLogP: 3.6424
Covalent Warhead: ✔️
Covalent Fragment: ✗

Activated haloaromatics

CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

View

CNCc1cc(-c2ccc(C(C)N(C)C(=O)C3CCN(C(=O)CCl)CC3)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-13
0.833

View
CNCc1cc(-c2cc(N(C(=O)C3CCN(C(=O)CCl)CC3)C(C)C)ccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-30
0.761

View
CNCc1cc(-c2cccc(C(C)N(C)C(=O)C3CCN(C(=O)CCl)CC3)c2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-12
0.724

View
CNCc1cc(-c2ccc(N(C(=O)C3CCN(C(=O)CCl)CC3)C(C)C)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-28
0.687

View
CNCc1cc(-c2c(F)cccc2C(C)N(C)C(=O)C2CCN(C(=O)CCl)CC2)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-15
0.681

View
CNCc1cc(-c2ccccc2CC(C)N(C)C(=O)C2CCN(C(=O)CCl)CC2)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-11
0.658

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(C(C)N(C)C(=O)C3CCN(C(=O)CCl)CC3)c2)c1

MAK-UNK-8fdbca50-9
0.658

View
CNCc1cc(-c2cccc(N(C(=O)C3CCN(C(=O)CCl)CC3)C(C)C)c2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-27
0.658

View
CNCc1cc(-c2c(F)cccc2N(C(=O)C2CCN(C(=O)CCl)CC2)C(C)C)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-31
0.647

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(C(C)N(C)C(=O)C3CCN(C(=O)CCl)CC3)c2)c1

MAK-UNK-8fdbca50-7
0.645

View
CNCc1cc(-c2ccccc2CN(C(=O)C2CCN(C(=O)CCl)CC2)C(C)C)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-26
0.633

View
CC(CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N(C)C(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-1
0.631

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc(C(C)N(C)C(=O)C3CCN(C(=O)CCl)CC3)nc2)c1

MAK-UNK-8fdbca50-8
0.615

View
CC(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-2
0.603

View
CC(C)N(CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-16
0.602

View
CNC(c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-3
0.593

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cnccc2C(C)N(C)C(=O)C2CCN(C(=O)CCl)CC2)c1

MAK-UNK-8fdbca50-6
0.592

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=CC(C)N(C)C(=O)C2CCN(C(=O)CCl)CC2)c2cccnc2)c1

MAK-UNK-8fdbca50-5
0.592

View
CC(C)N(C)/C(=C/NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C1CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-39
0.581

View
CN(C(=O)C1CCN(C(=O)CCl)CC1)C(C)(C)NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-41
0.581

View
CC(C)N(C)C(=O)C1CCN(C(=O)CCNCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)CC1

MAK-UNK-8fdbca50-32
0.581

View
CC(C)C(C)(NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-40
0.569

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2C(C)N(C)C(=O)C2CCN(C(=O)CCl)CC2)c1

MAK-UNK-8fdbca50-10
0.559

View
CC(C)N(C(=O)C1CCN(C(=O)CCl)CC1)C(C)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-17
0.556

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=CN(C(=O)C2CCN(C(=O)CCl)CC2)C(C)C)c2cccnc2)c1

MAK-UNK-8fdbca50-20
0.556

View
CC(C)N(C)C(=O)C1CCN(C(=O)C(Cl)NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)CC1

MAK-UNK-8fdbca50-33
0.556

View
CC(C)N(C)C(=O)C1CCN(/C(=C\NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)CCl)CC1

MAK-UNK-8fdbca50-34
0.555

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc(N(C(=O)C3CCN(C(=O)CCl)CC3)C(C)C)nc2)c1

MAK-UNK-8fdbca50-23
0.553

View
CNC(c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N(C(=O)C1CCN(C(=O)CCl)CC1)C(C)C

MAK-UNK-8fdbca50-18
0.544

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(N(C(=O)C3CCN(C(=O)CCl)CC3)C(C)C)c2)c1

MAK-UNK-8fdbca50-22
0.544

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(N(C(=O)C3CCN(C(=O)CCl)CC3)C(C)C)c2)c1

MAK-UNK-8fdbca50-24
0.528

View
CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-37
0.527

View
CC(C)N(C)C(=O)C1CCN(C(=O)CCl)C(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)C1

MAK-UNK-8fdbca50-36
0.515

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cnccc2N(C(=O)C2CCN(C(=O)CCl)CC2)C(C)C)c1

MAK-UNK-8fdbca50-21
0.512

View
CC(C)N(C)C(=O)C1CCC(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)(C(=O)CCl)CC1

MAK-UNK-8fdbca50-35
0.504

View
CC(C)N(C)C(=O)C1(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-38
0.500

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2N(C(=O)C2CCN(C(=O)CCl)CC2)C(C)C)c1

MAK-UNK-8fdbca50-25
0.489

View
CNCc1cc(-c2cc(OC(=O)c3ccc(S(N)(=O)=O)cc3)ccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-de9577cf-8
0.468

View
CNCC1=CC(C(C)N(C)C(=O)C2CCN(C(=O)CCl)CC2)(S(=O)(=O)c2cccnc2)C(c2ccccc2F)=C1

MAK-UNK-8fdbca50-4
0.463

View
CNCC1=CC(N(C(=O)C2CCN(C(=O)CCl)CC2)C(C)C)(S(=O)(=O)c2cccnc2)C(c2ccccc2F)=C1

MAK-UNK-8fdbca50-19
0.451

View
CNCc1cc(-c2cc(CNc3ccc(C#N)cn3)ccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-22
0.449

View
CNCc1cc(-c2cc(N3CCCc4ccc(S(N)(=O)=O)cc43)ccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-23
0.440

View
CNCc1cc(-c2ccc(OC(=O)c3ccc(S(N)(=O)=O)cc3)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-de9577cf-7
0.426

View
CNCc1cc(-c2ccc(-c3ccc(-n4cnn(CS(C)(=O)=O)c4=O)cc3)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-0955449e-34
0.421

View
O=C(CCl)N1CC(c2ccccc2)c2ccccc2C1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-5
0.419

View
CNCc1cc(-c2ccc(-c3ccccc3)cc2C)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-0955449e-32
0.417

View
CNCc1cc(-c2cccc(OC(=O)c3ccc(S(N)(=O)=O)cc3)c2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-de9577cf-6
0.415

View
CNCc1cc(-c2ccccc2NS(=O)(=O)c2ccc(C(=O)OC)cc2)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-de9577cf-4
0.414

View
O=C(CCl)N1Cc2ccccc2C(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)(c2ccccc2)C1

MAK-UNK-702fb7d3-6
0.411

View
O=C(CCl)N1Cc2cc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)ccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-9
0.408

View
O=C(CCl)N1Cc2ccccc2C(c2ccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc2)C1

MAK-UNK-702fb7d3-14
0.406

View
O=C(CCl)N1Cc2ccccc2C(c2cccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c2)C1

MAK-UNK-702fb7d3-13
0.404

View
O=C(CCl)N1Cc2ccccc2C(c2ccccc2NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)C1

MAK-UNK-702fb7d3-12
0.403

View
O=C(CCl)N1Cc2cccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c2C(c2ccccc2)C1

MAK-UNK-702fb7d3-11
0.403

View
CNCc1cc(-c2ccc(CNc3ccc(C#N)cn3)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-21
0.402

View
O=C(CCl)C1(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)Cc2ccccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-4
0.401

View
O=C(CCl)N1Cc2c(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-8
0.400

View
CNCc1cc(-c2ccc(N3CCCc4ccc(S(N)(=O)=O)cc43)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-22
0.399

View
O=C(CCl)N1Cc2ccc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-10
0.397

View
CNCc1cc(-c2ccc(CCNC(=O)CNC(=O)c3cnc(C)s3)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-0955449e-35
0.397

View
COC(=O)c1ccc(S(=O)(=O)NNCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)cc1

MAK-UNK-de9577cf-1
0.397

View
CNCc1cc(-c2ccccc2COC(=O)c2ccc(S(N)(=O)=O)cc2)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-de9577cf-5
0.394

View
O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-7
0.392

View
CNCc1cc(-c2ccc(-c3ccccc3)nc2)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-0955449e-33
0.388

View
CNCc1cc(-c2cccc(CNc3ccc(C#N)cn3)c2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-20
0.388

View
CNCc1cc(-c2cccc(N3CCCc4ccc(S(N)(=O)=O)cc43)c2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-21
0.383

View
COC(=O)c1ccc(S(=O)(=O)N(C)Cc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)cc1

MAK-UNK-de9577cf-2
0.383

View
CNCc1cc(-c2ccccc2NS(=O)(=O)c2ccc3c(c2)N(C)CCC3)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-6
0.380

View
O=C(CCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N1Cc2ccccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-1
0.379

View
CNCc1cc(-c2c(F)cccc2OC(=O)c2ccc(S(N)(=O)=O)cc2)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-de9577cf-9
0.378

View
CNCc1cc(-c2ccccc2CN2CCCc3ccc(S(N)(=O)=O)cc32)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-2
0.376

View
CN1c2cc(S(N)(=O)=O)ccc2CCC1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-31
0.376

View
CN(CC(=O)N1Cc2ccccc2C(c2ccccc2)C1)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-17
0.375

View
CC(NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)Nc1ccc(C#N)cn1

MAK-UNK-148caf23-7
0.372

View
O=C(C(Cl)NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N1Cc2ccccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-2
0.370

View
O=S(=O)(c1cccnc1)n1cc(CN/C=C(\CCl)N2Cc3ccccc3C(c3ccccc3)C2)cc1-c1ccccc1F

MAK-UNK-702fb7d3-3
0.370

View
CN1CCCc2ccc(S(N)(=O)=O)c(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c21

MAK-UNK-9a6be56d-27
0.369

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccnc2)CC1

PEI-IMP-ca0b2813-1
0.368

View
CCC(NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)c1ccc(C#N)cn1

MAK-UNK-148caf23-6
0.368

View
N#Cc1ccc(NCCNCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)nc1

MAK-UNK-148caf23-8
0.368

View
CN1CC(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)Cc2ccc(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-30
0.366

View
CN1CCC(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)c2ccc(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-29
0.366

View
CNCc1cc(-c2c(F)cccc2N2CCCc3ccc(S(N)(=O)=O)cc32)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-24
0.364

View
CN1CCCc2ccc(S(=O)(=O)N(C)Cc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc21

MAK-UNK-9a6be56d-3
0.364

View
CN1CCCc2cc(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)c(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-26
0.364

View
CN1CCCc2ccc(S(N)(=O)=CNCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc21

MAK-UNK-9a6be56d-25
0.363

View
NS(=O)(=O)c1ccc(C(=O)OCNCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)cc1

MAK-UNK-de9577cf-10
0.363

View
CNCc1cc(-c2c(F)cccc2CNc2ccc(C#N)cn2)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-23
0.363

View
CCNc1cc(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)c(C#N)cn1

MAK-UNK-148caf23-2
0.362

View
CCNc1ccc(C#N)cc1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-5
0.360

View
CC(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)OC(=O)c1ccc(S(N)(=O)=O)cc1

MAK-UNK-de9577cf-11
0.358

View
CCNc1ccc(C#N)c(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)n1

MAK-UNK-148caf23-3
0.358

View
CCNc1ncc(C#N)cc1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-4
0.358

View
CN(C)Cc1cc(-c2ccccc2)n(S(=O)(=O)c2cccnc2)c1

ANT-OPE-a517596a-1
0.357

View
C[N+](Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-19
0.356

View
CC(CNc1ccc(C#N)cn1)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-9
0.350

View
CC1(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-32
0.350

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=COC(=O)c2ccc(S(N)(=O)=O)cc2)c2cccnc2)c1

MAK-UNK-de9577cf-22
0.348

View
CCNc1ccc(C#CNCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)cn1

MAK-UNK-148caf23-1
0.345

View
CN1CCCc2c(NCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-28
0.345

View

Discussion:

Contributor: Maksym Voznyy - Thu, 02 Apr 2020 02:00:52 +0000