Molecule Details

C=CC(=O)N(c1ccc(CCl)nc1)[C@@H](C(=O)NC)c1cnccc1C
Ugi Check Availability on Manifold
Molecular Properties
SMILES:
C=CC(=O)N(c1ccc(CCl)nc1)[C@@H](C(=O)NC)c1cnccc1C
MW: 358.12
Fraction sp3: 0.22
HBA: 4
HBD: 1
Rotatable Bonds: 6
TPSA: 75.19
cLogP: 2.53
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Filter6_benzyl_halide

Long aliphatic chain

Alkyl Halide

CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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O=C(CCl)NNC(=O)c1cc2c(s1)CCCC2

AAR-POS-d2a4d1df-26

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15

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Nc1cncnc1

AAR-POS-d2a4d1df-18

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N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21

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C=CC(=O)N(c1ccc(CC#N)nc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-2
0.767

View
C=CC(=O)N(c1ccc(CCl)cc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-4
0.712

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C=CC(=O)N(c1ccc(CCl)nc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-7
0.695

View
C=CC(=O)N(c1ccc(C2(Cl)CCCC2)nc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-19
0.646

View
C=CC(=O)N(c1ccc(CCl)cn1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-5
0.620

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C=CC(=O)N(c1ccc(CC#N)cc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-3
0.613

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C=CC(=O)N(c1ccc(C2(C#N)CCCC2)nc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-23
0.605

View
C=CC(=O)N(c1ccc(C2(Cl)CCCC2)cc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-21
0.583

View
C=CC(=O)N(c1cnn(C(C)(C)C)c1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-30
0.580

View
C=CC(=O)N(c1ccc(CC#N)nc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-11
0.549

View
C=CC(=O)N(c1ccc(C2(C#N)CCCC2)cc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-22
0.545

View
C=CC(=O)N(c1cnn(C(C)(C)C#N)c1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-28
0.540

View
C=CC(=O)N(c1ccc(CC#N)cn1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-1
0.535

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-31
0.530

View
C=CC(=O)N(c1cc(C(C)(C)Cl)on1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-33
0.529

View
C=CC(=O)N(c1ccc(CCl)cc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-9
0.522

View
C=CC(=O)N(c1ccc(C2(Cl)CCCC2)cn1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-20
0.517

View
C=CC(=O)N(c1cc(C(C)(C)C#N)on1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-32
0.511

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cnccc1C

LON-WEI-adc59df6-61
0.506

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1c(CC)cccc1CO)c1cnccc1C

DAR-DIA-2b784ede-39
0.484

View
C=CC(=O)N(c1ccc(C2(C#N)CCCC2)cn1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-24
0.484

View
C=CC(=O)N(c1ccc(C2(Cl)CCCC2)nc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-18
0.475

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1c(C)cccc1CO)c1cnccc1C

DAR-DIA-2b784ede-38
0.474

View
C=CC(=O)N(c1ccc(CCl)cn1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-8
0.459

View
C=CC(=O)N(c1ccc(CC#N)cc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-10
0.459

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cc(CC(C)(C)C)ccc1C)c1cnccc1C

DAR-DIA-2b784ede-40
0.458

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cc(CC)ccc1C)c1cnccc1C

DAR-DIA-2b784ede-37
0.458

View
C=CC(=O)N(c1ccc(C2(C#N)CCCC2)nc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-14
0.448

View
C=CC(=O)N(c1ccc(C2(Cl)CCCC2)cc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-16
0.447

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cc(CS(=C)(=C)N)ccc1C)c1cnccc1C

DAR-DIA-2b784ede-41
0.436

View
C=CC(=O)N(c1ccc(C2(C#N)CCCC2)cc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-15
0.421

View
C=CC(=O)N(c1cnn(C(C)(C)C)c1)[C@@H](C(=O)NCc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-29
0.413

View
C=CC(=O)N(c1cc(C(C)(C)Cl)on1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-34
0.404

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-35
0.402

View
C=CC(=O)N(c1ccc(CC#N)cn1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-12
0.400

View
C=CC(=O)N(c1ccc(C2(Cl)CCCC2)cn1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-17
0.398

View
C=CC(=O)N(C1CC2(CCCC2)CN1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-25
0.396

View
C=CC(=O)N(c1cnn(C(C)(C)C#N)c1)[C@@H](C(=O)NCc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-27
0.394

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC)c1cccnc1

RAL-MED-9a5eb9cb-10
0.393

View
C=CC(=O)N(c1cc(C(C)(C)C#N)on1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-36
0.393

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC)c1cccnc1

LON-WEI-adc59df6-3
0.386

View
C=CC(=O)N(c1cc(C(C)(C)C)n[nH]1)C(C(=O)Nc1c(C)cccc1CO)c1cnccc1C

DAR-DIA-2b784ede-47
0.377

View
C=CC(=O)N(c1ccc(C2(C#N)CCCC2)cn1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-13
0.375

View
C=CC(=O)N(c1cccc(Br)c1)C(C(=O)NCC)c1cnccc1CO

WIL-UNI-a125ac6f-2
0.371

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cnccc1O

LON-WEI-adc59df6-50
0.370

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cnccc1N

LON-WEI-adc59df6-51
0.366

View
C=CC(=O)N(c1ccc(C(C)C)nc1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-b8d98729-32
0.358

View
C=CC(=O)N(c1ccc(C(C)C)nc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1

LON-WEI-b8d98729-18
0.356

View
C=CC(=O)N(c1ccc(NC(C)=O)cc1)[C@@H](C(=O)Nc1cccc(Cl)c1)c1cccnc1

JAN-GHE-d851b096-4
0.350

View
C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1

LON-WEI-b8d98729-11
0.350

View
C=CC(=O)N(c1ccc(C(C)C)nc1)C(C(=O)Nc1c(CC)cccc1CO)c1cccnc1

DAR-DIA-2b784ede-53
0.346

View
C=CC(=O)N(Cc1cccc(Cl)c1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C

MAT-POS-c0143b99-1
0.346

View
C=CC(=O)N(Cc1ccccc1Cl)C(C(=O)NC)c1cccnc1

NIR-WEI-f9286bb6-3
0.344

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C

DAR-DIA-2b784ede-54
0.342

View
C=CC(=O)N(c1ccc(CC)c(I)c1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-73
0.340

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1c(C)cccc1C)c1cccnc1

NIM-NMI-8bb27a2b-22
0.340

View
C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1cccc(CC)c1)c1cccnc1

LON-WEI-b8d98729-16
0.339

View
C=CC(=O)N(c1ccc(SC)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1

LON-WEI-b8d98729-24
0.337

View
C=CC(=O)N(c1ccc(C(C)(C)CC)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1

LON-WEI-b8d98729-33
0.337

View
C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1ccc(Br)cc1)c1cccnc1

LON-WEI-b8d98729-14
0.337

View
Cc1ccncc1[C@@H](C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

PAU-WEI-df8f33bc-2
0.336

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ALP-POS-02c6a514-44
0.336

View
C=CC(=O)N(c1ccc(C(C)C)nc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1

LON-WEI-b8d98729-26
0.333

View
C=CC(=O)N(c1cccc(Cl)c1)C(C(=O)Nc1cccc(Cl)c1)c1cccnc1

JAN-GHE-d851b096-9
0.333

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1c(C)cccc1Cl)c1cccnc1

NIM-NMI-8bb27a2b-21
0.333

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1

LON-WEI-b8d98729-39
0.330

View
C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

LON-WEI-8f408cad-10
0.330

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)[C@H](C(=O)Nc1c(C)cccc1CC)c1cccnc1

ERI-UCB-fbdd3ea1-1
0.330

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cccnc1

ERI-UCB-fbdd3ea1-2
0.330

View
C=CC(=O)N(c1ccc(C(C)(C)O)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RIT-AID-af4ac3d4-1
0.330

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

LON-WEI-b8d98729-27
0.330

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(F)c1)c1cccnc1

LON-WEI-adc59df6-46
0.330

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCCC)c1cccnc1

NIM-NMI-8bb27a2b-16
0.330

View
C=CC(=O)N(c1ccc(N(C)C)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

BRU-LEF-973da26b-1
0.330

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)C)c1cccnc1

LON-WEI-adc59df6-21
0.330

View
C=CC(=O)N(c1ccc(C(C)OC)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1

LON-WEI-b8d98729-22
0.327

View
C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1ccc(Cl)cc1)c1cccnc1

LON-WEI-d1c9908a-2
0.327

View
C=CC(=O)N(c1ccc(C(C)(C)CC)cc1)C(C(=O)Nc1ccc(Br)cc1)c1cccnc1

LON-WEI-b8d98729-35
0.327

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(Br)c1)c1cccnc1

LON-WEI-adc59df6-5
0.327

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(F)cc1)c1cccnc1

LON-WEI-adc59df6-41
0.327

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCC)c1cccnc1

LON-WEI-adc59df6-30
0.326

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCc1cccc(Cl)c1)c1cccnc1

NIM-NMI-8bb27a2b-27
0.324

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(C(F)(F)F)c1)c1cccnc1

LON-WEI-adc59df6-15
0.324

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(OC)c1)c1cccnc1

LON-WEI-adc59df6-12
0.324

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1

LON-WEI-d1c9908a-10
0.324

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

LON-WEI-d1c9908a-7
0.324

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccccc1)c1cccnc1

RAL-MED-9a5eb9cb-9
0.323

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

RAL-MED-9a5eb9cb-12
0.323

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-4
0.323

View
C=CC(=O)N(c1cnc(N(C)C)nc1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-70
0.323

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(N)=O)c1cccnc1

RAL-MED-9a5eb9cb-11
0.322

View
C=CC(=O)N(c1ccc(C2(C)CC2)cc1)C(C(=O)Nc1cccc(CC)c1)c1cccnc1

LON-WEI-d1c9908a-6
0.321

View
C=CC(=O)N(c1ccc(SC)cc1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1

LON-WEI-b8d98729-2
0.321

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCC(=O)OCC)c1cccnc1

NIM-NMI-8bb27a2b-18
0.320

View
C=CC(=O)N(c1ccc(SC)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

LON-WEI-b8d98729-47
0.320

View
C=CC(=O)N(c1ccc(N(C)C)c(C)c1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-8f408cad-9
0.320

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCC(C)C)c1cccnc1

NIM-NMI-8bb27a2b-24
0.320

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCC(=O)OC)c1cccnc1

NIM-NMI-8bb27a2b-19
0.320

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(Br)c1C

LON-WEI-adc59df6-55
0.320

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-8f408cad-8
0.319

View

Discussion: