Molecule Details

CNCC1=CC(CNc2ccc(C#N)cn2)(S(=O)(=O)c2cccnc2)C(c2ccccc2F)=C1
Check Availability on Manifold
Molecular Properties
SMILES:
CNCC1=CC(CNc2ccc(C#N)cn2)(S(=O)(=O)c2cccnc2)C(c2ccccc2F)=C1
MW: 475.549
Fraction sp3: 0.16
HBA: 7
HBD: 2
Rotatable Bonds: 8
TPSA: 107.77
cLogP: 3.35498
Covalent Warhead: ✔️
Covalent Fragment:

CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1CNc1ccc(C#N)cn1

MAK-UNK-148caf23-12
0.474

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CNCc1cn(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)c1CNc1ccc(C#N)cn1

MAK-UNK-148caf23-11
0.474

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CNCc1cc(-c2ccccc2F)n(S(=O)(=CCNc2ccc(C#N)cn2)c2cccnc2)c1

MAK-UNK-148caf23-14
0.466

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

MAK-UNK-148caf23-8
0.442

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CNC(CNc1ccc(C#N)cn1)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-10
0.442

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CNCC1=CC(OC(=O)c2ccc(S(N)(=O)=O)cc2)(S(=O)(=O)c2cccnc2)C(c2ccccc2F)=C1

MAK-UNK-de9577cf-14
0.437

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

MAK-UNK-148caf23-9
0.433

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

MAK-UNK-8fdbca50-4
0.419

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CNCC1=CC(N2CCCc3ccc(S(N)(=O)=O)cc32)(S(=O)(=O)c2cccnc2)C(c2ccccc2F)=C1

MAK-UNK-9a6be56d-11
0.417

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

MAK-UNK-148caf23-7
0.411

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

MAK-UNK-148caf23-22
0.402

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

MAK-UNK-148caf23-23
0.402

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

MAK-UNK-8fdbca50-19
0.395

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

MAK-UNK-148caf23-20
0.395

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cnccc2CNc2ccc(C#N)cn2)c1

MAK-UNK-148caf23-15
0.393

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(CNc3ccc(C#N)cn3)c2)c1

MAK-UNK-148caf23-16
0.390

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2CNc2ccc(C#N)cn2)c1

MAK-UNK-148caf23-19
0.387

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

MAK-UNK-148caf23-21
0.387

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(CNc3ccc(C#N)cn3)c2)c1

MAK-UNK-148caf23-18
0.382

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

MAK-UNK-148caf23-6
0.373

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc(CNc3ccc(C#N)cn3)nc2)c1

MAK-UNK-148caf23-17
0.371

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

MAK-UNK-148caf23-1
0.359

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

MAK-UNK-148caf23-5
0.354

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

MAK-UNK-148caf23-4
0.352

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CNCc1cc(-c2ccccc2F)c(S(=O)(=O)c2cccnc2)[nH]1

MAK-UNK-0955449e-29
0.349

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

MAK-UNK-148caf23-2
0.336

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

MAK-UNK-148caf23-3
0.331

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N#Cc1ccc(NCc2ccccc2NC(=O)Nc2cccnc2)nc1

MAK-UNK-30aad1f1-1
0.330

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CNCc1cc(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)n1-c1cc[nH]n1

MAK-UNK-0955449e-30
0.320

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N#Cc1ccc(NCc2ccc(NC(=O)Nc3cccnc3)cc2)nc1

MAK-UNK-30aad1f1-7
0.319

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CNCc1cc(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)n1-c1c(O)cc(C(=O)O)c(O)c1I

MAK-UNK-0955449e-31
0.315

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1OC(=O)c1ccc(S(N)(=O)=O)cc1

MAK-UNK-de9577cf-15
0.312

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CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1N1CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-12
0.309

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N#Cc1ccc(NCc2ccncc2NC(=O)Nc2ccccc2)nc1

MAK-UNK-30aad1f1-4
0.299

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CNCc1cn(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)c1OC(=O)c1ccc(S(N)(=O)=O)cc1

MAK-UNK-de9577cf-13
0.298

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N#Cc1ccc(NCc2cccc(NC(=O)Nc3cccnc3)c2)nc1

MAK-UNK-30aad1f1-6
0.297

View
C=CC(=O)N1C[C@H]2CN(S(=O)(=O)c3c(F)cccc3OCCCNc3ccc(C#N)cn3)C[C@H]2C1

JAN-GHE-bf40f168-3
0.295

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N#Cc1ccc(NCC2(C#Cc3ccccn3)CCCCC2)nc1

WAR-XCH-b0339bbe-16
0.295

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=CN2CCCc3ccc(S(N)(=O)=O)cc32)c2cccnc2)c1

MAK-UNK-9a6be56d-14
0.293

View
CNCc1cn(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)c1N1CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-10
0.290

View
C=CC(=O)NC1CN(S(=O)(=O)c2c(F)cccc2OCCCNc2ccc(C#N)cn2)C1

JAN-GHE-bf40f168-7
0.288

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.286

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CNCc1cc(-c2ccccc2F)n(S(=O)(=NS(=O)(=O)c2ccc3c(c2)N(C)CCC3)c2cccnc2)c1

MAK-UNK-9a6be56d-5
0.286

View
C=CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2OCCCNc2ccc(C#N)cn2)CC1

JAN-GHE-bf40f168-1
0.285

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

MAK-UNK-9a6be56d-26
0.282

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

MAK-UNK-de9577cf-22
0.281

View
N#Cc1ccc(Nc2ccccc2NC(=O)Nc2cccnc2)nc1

MAK-UNK-30aad1f1-14
0.281

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

MAK-UNK-8fdbca50-20
0.280

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N#Cc1ccc(Nc2ccc(NC(=O)Nc3cccnc3)cc2)nc1

MAK-UNK-30aad1f1-12
0.277

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

MAK-UNK-9a6be56d-32
0.277

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

MAK-UNK-9a6be56d-27
0.277

View
CNC(=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-21
0.276

View
C=CC(=O)N1CC(NS(=O)(=O)c2c(F)cccc2OCCCNc2ccc(C#N)cn2)C1

JAN-GHE-bf40f168-8
0.274

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

MAK-UNK-9a6be56d-25
0.274

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

MAK-UNK-8fdbca50-5
0.274

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

MAK-UNK-702fb7d3-3
0.272

View
CNCc1cc(-c2ccccc2F)n(C(C(=O)NC)c2cccnc2)c1

MAK-UNK-0955449e-3
0.270

View
N#Cc1ccc(NCc2cncc(NC(=O)Nc3ccccc3)c2)nc1

MAK-UNK-30aad1f1-3
0.270

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

MAK-UNK-8fdbca50-34
0.265

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

MAK-UNK-9a6be56d-28
0.264

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

MAK-UNK-702fb7d3-2
0.264

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
0.262

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

MAK-UNK-de9577cf-2
0.262

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

MAK-UNK-702fb7d3-12
0.260

View
C=CC(=O)N1C[C@H]2CN(S(=O)(=O)c3ccccc3-c3ccc(Nc4ccc(C#N)cn4)cc3)C[C@H]2C1

JAN-GHE-bf40f168-4
0.260

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

MAK-UNK-de9577cf-1
0.259

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
0.259

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

MAK-UNK-8fdbca50-40
0.259

View
NS(=O)(=O)c1ccc2c(c1)N(CNCc1cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c1)CCC2

MAK-UNK-9a6be56d-1
0.259

View
O=S(=O)(/C=C/c1cccnc1)c1cccc(-c2ccccc2F)c1

AGN-NEW-891393a6-8
0.259

View
N#Cc1ccc(NCc2ccc(NC(=O)Nc3ccccc3)cn2)nc1

MAK-UNK-30aad1f1-2
0.259

View
CNC(Cl)(C(=O)N1Cc2ccccc2C(c2ccccc2)C1)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-20
0.259

View
C=CC(=O)NC1CN(S(=O)(=O)c2ccccc2-c2ccc(Nc3ccc(C#N)cn3)cc2)C1

JAN-GHE-bf40f168-6
0.258

View
N#Cc1ccc(NCNCCOC2CNCC2NC(=O)Nc2cccnc2)nc1

MAK-UNK-51bb34f9-1
0.257

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

MAK-UNK-de9577cf-10
0.257

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

MAK-UNK-9a6be56d-30
0.257

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

MAK-UNK-9a6be56d-29
0.257

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

MAK-UNK-8fdbca50-1
0.257

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

MAK-UNK-702fb7d3-6
0.257

View
N#Cc1ccc(Nc2cccc(NC(=O)Nc3cccnc3)c2)nc1

MAK-UNK-30aad1f1-8
0.256

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
0.255

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

MAK-UNK-702fb7d3-1
0.255

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

MAK-UNK-702fb7d3-13
0.255

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

MAK-UNK-9a6be56d-3
0.254

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

MAK-UNK-8fdbca50-32
0.253

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

MAK-UNK-8fdbca50-39
0.253

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

MAK-UNK-8fdbca50-41
0.253

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

MAK-UNK-702fb7d3-14
0.253

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

MAK-UNK-de9577cf-11
0.252

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

MAK-UNK-8fdbca50-16
0.252

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

MAK-UNK-702fb7d3-11
0.252

View
CNN(c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)S(=O)(=O)c1ccc(C(=O)OC)cc1

MAK-UNK-de9577cf-3
0.250

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

MAK-UNK-702fb7d3-10
0.248

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

MAK-UNK-9a6be56d-31
0.248

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cnccc2N2CCCc3ccc(S(N)(=O)=O)cc32)c1

MAK-UNK-9a6be56d-15
0.248

View
CNN(c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)S(=O)(=O)c1ccc2c(c1)N(C)CCC2

MAK-UNK-9a6be56d-4
0.248

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
0.247

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

MAK-UNK-8fdbca50-37
0.247

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

MAK-UNK-702fb7d3-9
0.247

View
CC1OC(CN2CCN(C(=O)CCl)CC2)C(O)C1OCCCNc1ccc(C#N)cn1

MAK-UNK-af83ef51-25
0.246

View

Discussion: