Molecule Details

THO-SYG-f9b2970d-7 View Submission
CC(=O)N(C[C@H]1C[C@@H](C(=O)N(C)C(C)C)CCN1C(=O)CCl)c1cccnc1
Molecular Properties
SMILES:
CC(=O)N(C[C@H]1C[C@@H](C(=O)N(C)C(C)C)CCN1C(=O)CCl)c1cccnc1
MW: 408.19
Fraction sp3: 0.6
HBA: 4
HBD: 0
Rotatable Bonds: 6
TPSA: 73.82
cLogP: 2.15
Covalent Warhead: ✔️
Covalent Fragment: ✔️

COc1ccc(N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-0daf6b7e-18

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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CC(C)N(C)C(=O)[C@H]1CCN(C(=O)CCl)[C@H](CC(=O)Nc2cccnc2)C1

THO-SYG-f9b2970d-5
0.587

View
CC(=O)N(C[C@H]1CN(C(C)C)CCN1C(=O)CCl)c1cccnc1

THO-SYG-f9b2970d-3
0.545

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CC(=O)N(C[C@@H]1CN(C(=O)CCl)CC[C@@H]1C(=O)N(C)C(C)C)c1cccnc1

THO-SYG-f9b2970d-8
0.521

View
CC(=O)N(C[C@@H]1CN(C(=O)CCl)CCN1C(C)C)c1cccnc1

THO-SYG-f9b2970d-4
0.489

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

MAK-UNK-8fdbca50-36
0.392

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-19
0.354

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

VIR-GIT-7b3d3065-3
0.354

View
CC(C)N(C)C(=O)[C@H]1CCN(C(=O)CCl)C[C@@H]1CC(=O)Nc1cccnc1

THO-SYG-f9b2970d-6
0.349

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CC(C)N1CCN(C(=O)CCl)[C@H](CC(=O)Nc2cccnc2)C1

THO-SYG-f9b2970d-1
0.333

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

MAK-UNK-8fdbca50-13
0.313

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

MAK-UNK-8fdbca50-2
0.312

View
O=C(CCl)N(c1cccnc1)C1CCS(=O)(=O)C1

DAN-PUR-3907f623-3
0.312

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

MAK-UNK-8fdbca50-34
0.311

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
0.308

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

MAK-UNK-8fdbca50-3
0.308

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

MAK-UNK-8fdbca50-32
0.308

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O=C(Nc1cccnc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-11
0.305

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

MAK-UNK-8fdbca50-1
0.301

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

MAK-UNK-8fdbca50-15
0.299

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
0.299

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

MAK-UNK-8fdbca50-14
0.298

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
0.298

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

MAK-UNK-8fdbca50-39
0.298

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
0.297

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
0.295

View
CN(C(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1

LON-WEI-120e5cf5-5
0.293

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

MAK-UNK-8fdbca50-5
0.291

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

MAK-UNK-8fdbca50-11
0.291

View
CCc1ccc(CN(Cc2cccnc2)C(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-27
0.290

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CC(=O)CCN(C(=O)N(C)c1cccnc1)c1cccnc1

EMI-TUK-b780fc43-2
0.289

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

MAK-UNK-8fdbca50-37
0.289

View
CC(C)N1CCN(C(=O)CCl)C[C@@H]1CC(=O)Nc1cccnc1

THO-SYG-f9b2970d-2
0.288

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O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)c3cccnc3)cc2F)CC1

NIM-UNI-310206f0-46
0.288

View
CC(C)N(C)C(=O)C1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-28
0.286

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

MAK-UNK-8fdbca50-35
0.286

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
0.285

View
O=C(CCl)N1CCOc2cccc(-c3cccnc3)c21

TIM-UNK-6bd61028-2
0.284

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

MAK-UNK-8fdbca50-28
0.282

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

PEI-IMP-ca0b2813-1
0.280

View
CN(C(=O)C1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-3e0761f8-8
0.278

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

MAK-UNK-8fdbca50-26
0.278

View
O=C(Nc1cccnc1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-1
0.277

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

MAK-UNK-8fdbca50-16
0.276

View
O=C(CCl)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1C1CCC(N(C(=O)Nc2cccnc2)c2ccccc2)CC1

MIK-MCD-9143301b-1
0.275

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

MAK-UNK-8fdbca50-6
0.272

View
CC(=O)N1CCNC2NC(=O)N(c3cccnc3)C21

NIM-UNI-36e12f95-1
0.270

View
O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1Cc1cccnc1

MIH-UNI-e573136b-3
0.270

View
COC1CCN(C(C)COCCN(C(=O)C2CCSc3ccc(Cl)cc32)c2cccnc2)CC1

MAK-UNK-d508046f-3
0.269

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CNC(COC(C)C)OCCN(C(=O)C1CCSc2ccc(Cl)cc21)c1cccnc1

MAK-UNK-d508046f-7
0.268

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CC1CCN(CN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-14
0.268

View
CC(C)OCCN(C(=O)C1CCSc2ccc(Cl)cc21)c1cccnc1

MAK-UNK-d508046f-17
0.267

View
CC(C)C[C@H](NS(=O)(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCC(C(=O)N(C)C(C)C)CC1

YUN-WES-58b0dbae-3
0.267

View
CC(C)N(Cc1ccc(-c2ccccc2)s1)C(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-29425be4-16
0.266

View
O=C(CCl)N1CCO[C@H](c2ccc(F)cc2)[C@@H]1Nc1cccnc1

FOC-CAS-e3a94da8-1
0.266

View
O=C(CN(C(=O)Nc1ccccc1)c1cccnc1)N1CCN(S(=O)(=O)c2ccccc2)CC1

SIM-SYN-a98e6a07-1
0.265

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

MAK-UNK-8fdbca50-10
0.265

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
0.263

View
O=C(CN(C(=O)Nc1ccccc1)c1cccnc1)NC1CC1

SIM-SYN-a98e6a07-2
0.262

View
O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1Nc1cccnc1

DAV-CRI-1c77f7a9-2
0.261

View
O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.261

View
O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)S(=O)(=O)c3cccnc3)cc2F)CC1

NIM-UNI-310206f0-27
0.261

View
CN(C)C(OCCN(C(=O)C1CCSc2ccc(Cl)cc21)c1cccnc1)C1CCC1

MAK-UNK-d508046f-6
0.260

View
CC(=O)CC1CCN(c2cccnc2)C(=O)N1c1cccnc1

EMI-TUK-6c6b371f-1
0.260

View
CCCN(C(=O)Cc1cccc(Cl)c1)c1cccnc1

JAN-GHE-83b26c96-16
0.260

View
CC(=O)CC1CCN(c2cccnc2)C(=O)N1c1cccnc1

EMI-TUK-b780fc43-1
0.260

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

MAK-UNK-8fdbca50-41
0.259

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

MAK-UNK-8fdbca50-20
0.259

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
0.259

View
CC(=O)NC(C(=O)N1CCCC1C(=O)Nc1cccnc1)c1ccccc1

MAR-TRE-2fd8122f-16
0.259

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2-c2cccnc2)CC1

PEI-IMP-ca0b2813-4
0.257

View
O=C(Nc1cccnc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1

MAR-TRE-3e4e6814-54
0.257

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

MAK-UNK-8fdbca50-40
0.256

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
0.256

View
O=C(CCl)CC1CNC(=O)N1c1cccnc1

NIM-UNI-0ea3b7bf-5
0.255

View
O=C(NCCN1CC2CC1CN2C(=O)CCl)c1cccnc1

MAK-UNK-ec98eaf6-20
0.255

View
CC(=O)N1CCC(N(C(=O)Cc2cnccc2C)c2ccccc2)CC1

NAU-LAT-3f5f3993-3
0.255

View
O=C(Nc1cccnc1)N(CN1CCCCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-16
0.255

View
NS(=O)(=O)Cc1cccc(NC(=O)N(CC(=O)NC2CC2)c2cccnc2)c1

SIM-SYN-a98e6a07-3
0.254

View
O=C(CCl)N1CC2CC(c3nc(-c4cccnc4)nc4ccccc34)C1C2

MAK-UNK-5d2caa6f-9
0.254

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
0.254

View
C[C@H](O)CN1CCN(CC(=O)Nc2cccnc2)CC1

MAR-TRE-67513f76-73
0.253

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CC(=O)N1CCN(C(=O)CCl)C[C@@H]1c1cccnc1/C(C)=N/O

IAN-BAS-d38e7e67-1
0.252

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COc1ccc(C2CC(c3cncn3C)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-13
0.252

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CC(C)N(C)C(=O)c1ccc2c(c1)CN(C(=O)CCl)CC2c1ccccc1

SAL-INS-1c7a5a55-1
0.252

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1c1cccnc1

MIH-UNI-e573136b-2
0.252

View
CC(C)SCOCCN(C(=O)C1CCSc2ccc(Cl)cc21)c1cccnc1

MAK-UNK-d508046f-18
0.252

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
0.252

View
CC(=O)N1CCN(Cc2ccccc2)C2NC(=O)N(c3cccnc3)C21

NIM-UNI-36e12f95-2
0.250

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COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1Cl

MAR-TRE-fd17a9b8-92
0.250

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O=C(Nc1cccnc1)N(CN1CCC(O)CC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-3
0.250

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CS(=O)(=O)NCC[C@H]1CCCCN1CC(=O)Nc1cccnc1

BEN-DND-362d364a-10
0.250

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

MAK-UNK-8fdbca50-8
0.248

View
CC1(COCCN(C(=O)C2CCSc3ccc(Cl)cc32)c2cccnc2)CC1(F)F

MAK-UNK-d508046f-9
0.248

View
O=C(CCl)N1CC2CC1CC2c1nc(-c2cccnc2)nc2ccccc12

MAK-UNK-5d2caa6f-11
0.248

View
CC1CCN(CN(C(=O)Nc2cccnc2)c2cccc(C#N)c2)CC1

JOR-UNI-61e7b1d5-22
0.248

View
O=C(CCl)N1CCC(c2nc(-c3cccnc3)nc3ccccc23)CC1

WAR-XCH-b0339bbe-19
0.248

View
Cc1ccc(N(C(=O)N(CC(=O)CCl)c2cccnc2)c2cccc(Cl)c2)s1

SEA-TRI-8ad086cf-1
0.248

View
O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccnc1

STE-KUL-2e0d2e88-3
0.248

View
O=C(NCc1cnn(C(=O)CCl)c1)c1cccnc1

MAK-UNK-10dfa458-35
0.248

View
CC(=O)N(C(=O)Nc1ccccc1)c1cccnc1

DAR-DIA-fc970077-9
0.247

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Discussion:

Contributor: Thomas Baikstis, Sygnature Discovery - Sat, 16 May 2020 09:46:44 +0000