Molecule Details

PAT-GYR-de8eec61-3 View Submission
CN(Cc1ccccc1)C(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1
Molecular Properties
SMILES:
CN(Cc1ccccc1)C(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1
MW: 391.471
Fraction sp3: 0.3
HBA: 3
HBD: 1
Rotatable Bonds: 4
TPSA: 61.88
cLogP: 2.2385
Covalent Warhead: ✗
Covalent Fragment: ✗

activated_acetylene

triple bond

Filter43_michael_acceptor_sp1

alkynyl michael acceptor1

COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1

View

O=C(C#Cc1ccc(CNC(=O)N2CCOCC2)cc1)NCc1ccccc1

PAT-GYR-de8eec61-1
0.641

View
O=C(NCc1ccc(C#Cc2ccccc2)cc1)N1CCOCC1

PAT-GYR-de8eec61-4
0.635

View
NC(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-359dbb24-4
0.595

View
COC(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-359dbb24-3
0.592

View
O=C(NCc1ccc(C#CBr)cc1)N1CCOCC1

PAT-GYR-359dbb24-2
0.589

View
O=C(NCc1ccc(C#Cc2ccccc2CO)cc1)N1CCOCC1

PAT-GYR-de8eec61-7
0.566

View
O=C(NCc1ccc(C#CCCO)cc1)N1CCOCC1

PAT-GYR-359dbb24-5
0.564

View
C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-359dbb24-1
0.541

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

AAR-POS-d2a4d1df-21
0.541

View
Cc1cccc(C#Cc2ccc(CNC(=O)N3CCOCC3)cc2)c1

PAT-GYR-de8eec61-5
0.529

View
O=C(C#Cc1ccc(CNC(=O)N2CCOCC2)cc1)NCc1ccc(C(F)(F)F)cc1

PAT-GYR-de8eec61-2
0.506

View
O=C(NCc1ccc(C#Cc2cccc(CCO)c2)cc1)N1CCOCC1

PAT-GYR-de8eec61-6
0.506

View
O=C(CC(=O)N1CCOCC1)NCc1ccccc1

GIA-UNK-3f36037a-6
0.390

View
O=C(CCl)N1CCN(Cc2cccc(CNC(=O)N3CCOCC3)c2)CC1

TAM-UNI-d1c3dd9f-12
0.387

View
N#Cc1ccc(CNC(=O)N2CCOCC2)nc1

PET-SGC-cb83a00c-1
0.372

View
N#Cc1ccc(CNC(=O)N2CCN(C(=O)CCl)CC2)cc1

SWA-SYN-d2e6fa14-7
0.365

View
N#Cc1ccc(CNC(=O)N2CCN(C(=O)CCl)CC2)cc1

SWA-SYN-6423ea73-7
0.365

View
CC(NC(=O)CCl)c1ccccc1CNC(=O)N1CCOCC1

TAM-UNI-d1c3dd9f-21
0.362

View
O=C(NCc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-2
0.361

View
CC(=O)NCc1cc(C#N)ccc1CNC(=O)N1CCOCC1

WIL-LEE-1f71e281-1
0.355

View
O=C(CCl)N1Cc2ccccc2C(c2cccc(CNC(=O)N3CCOCC3)c2)C1

TAM-UNI-d1c3dd9f-7
0.349

View
CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCOCC1

SCO-VAN-260d9628-4
0.343

View
O=C(NCc1cccc(CN2CC3CC2CN3C(=O)CCl)c1)N1CCOCC1

MAK-UNK-10799360-19
0.337

View
N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

TAM-UNI-d1c3dd9f-1
0.330

View
N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-16
0.330

View
CC(=O)N1CCN(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)CC1

JAN-GHE-fd8d85a5-12
0.330

View
N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCC(O)CC2)c1

SAD-SAT-f25ee457-4
0.324

View
Cc1nnc(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)s1

SAD-SAT-f25ee457-9
0.320

View
O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)N1CCOCC1

DAR-DIA-03336633-10
0.317

View
O=C(CCl)N1CCN(Cc2cc(Cl)ccc2CNC(=O)N2CCOCC2)CC1

STU-CHA-6cae54d3-1
0.304

View
Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CNC(=O)N1CCOCC1

PET-SGC-276eba5a-1
0.303

View
N#Cc1ccc(CNC(=O)N2CCOCC2)c(CC(=O)Nc2cccnc2)c1

SAD-SAT-f25ee457-3
0.303

View
N#Cc1cnc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-17
0.302

View
N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-25
0.301

View
CS(=O)(=O)NCCc1cc(C#N)ccc1NC(=O)N1CCOCC1

ANT-DIA-b7f58f21-9
0.300

View
N#Cc1cnc(CNC(=O)N2CCOCC2)c([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c1

DAR-DIA-caba39e3-12
0.291

View
COc1cnc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-18
0.290

View
O=C(NCc1cccc(C(=O)N2CCOCC2)c1)c1cnc2c(c1)c(=O)[nH]c(=O)n2Cc1ccccc1

IAN-BAS-647c7407-1
0.287

View
N#Cc1ccc(CNC(=O)N2CCOCC2)c2cc(S(N)(=O)=O)ccc12

SAD-SAT-f25ee457-2
0.286

View
N#Cc1ccc(CNC(=O)N2CCO[C@H](Cc3cc(S(=O)(=O)N4CCN(C(=O)CCl)CC4)ccc3Cl)C2)cc1

PED-UNI-b79f0f51-2
0.283

View
O=C(CCl)N1Cc2ccccc2[C@H](c2cc(F)cnc2CNC(=O)N2CCOCC2)C1

DAR-DIA-caba39e3-13
0.282

View
N#Cc1ccc(CNC(=O)N2CCOCC2)c(C(c2ccc(Br)s2)N2CCN(C(=O)CCl)CC2)c1

PAU-WEI-f734c343-2
0.280

View
O=C(CNC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1)N1CCOCC1

LUI-IND-a1be81af-2
0.277

View
O=C(Cc1nnn2ccccc12)N(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-bad7201a-6
0.277

View
O=C(NCc1ccc(Cl)cc1CN1CC2CC1CN2C(=O)CCl)N1CCOCC1

MAK-UNK-10799360-12
0.277

View
O=C(NC(Cc1ccccc1)C(=O)N1CCOCC1)C(c1ccccc1)c1ccc2ccccc2c1

ARI-TAT-5792557e-4
0.277

View
O=C(CC(=O)N1CCOCC1)Nc1ccccc1

GIA-UNK-3f36037a-2
0.276

View
O=C(Cc1c[nH]c2ccccc12)N(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-8ed8d9ec-6
0.268

View
O=C(CCl)CNC(=O)CC(=O)NCc1ccccc1

GIA-UNK-3f36037a-5
0.267

View
N#C/C(C(=O)NCc1ccccc1)=C(/O)CCl

JOH-UNI-c7afdb96-15
0.267

View
O=C(Nc1nnc2ccccn12)N(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-bad7201a-1
0.265

View
COc1ccc(CNC(=N)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-8
0.265

View
O=C(CN(Cc1cccnc1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1

SCO-CSI-e30c12ee-1
0.265

View
N#Cc1ccc(CN/C(=C2/C=CC(C3=NCC(c4ccc(C#N)nc4)CC3)=CN2)N2CCOCC2)cc1

MAK-UNK-9955b1f3-1
0.264

View
[CH2]C(=O)N1CCN(S(=O)(=O)C2=CC([C@H]3CN(C(=O)NCc4ccc(C#N)cc4)CCO3)C(Cl)=C[CH]2)CC1

PED-UNI-a9f4e7c0-1
0.264

View
O=C(CCl)NCc1ccc(N2CCOCC2)nc1

MAR-TRE-6a44bbf2-67
0.261

View
O=C(C1CCCN1C(=O)c1ccccc1)N1CCOCC1

GIA-UNK-d2defdc3-6
0.258

View
O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1

GIA-UNK-eaadd1d4-3
0.258

View
COc1cccc(CNC(=O)N2CCN(C(=O)N3CCCCC3)CC2)c1

LUI-IND-2c46affe-3
0.257

View
O=C(CCl)N1CCN(CCCc2ccccc2)CC1

MAK-UNK-15efde89-1
0.256

View
CN(C)Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-26
0.253

View
N#CC(C(=O)CN1CCOCC1)c1ccccc1

MAR-TRE-0fda4e82-37
0.253

View
CC(=O)NCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-8
0.253

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(Cl)c(C[C@@H]3CN(C(=O)NCc4ccc([N+](=O)[O-])cc4)CCO3)c2)CC1

PED-UNI-b79f0f51-1
0.252

View
CCC(=O)NCC(=O)N(Cc1ccccc1)C[C@@]1(O)CN2CCC1CC2

JUA-UNI-b93289a4-4
0.250

View
O=C(Cn1nnc2ccccc21)N(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-6d04362c-5
0.250

View
CC(=O)N1CCN(c2cccc(NC(=O)N3CCOCC3)c2)CC1

WIL-LEE-23e8b574-8
0.247

View
CN(C)Cc1ccc([C@H]2CN(C(=O)CCl)CCO2)cc1

JOK-SYG-8934678c-1
0.247

View
C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@@]1(O)CN2CCC1CC2

JUA-UNI-a9dfaed1-4
0.245

View
N#CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-10dfa458-39
0.245

View
O=C(OCc1ccccc1)c1ccc(CNC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-29
0.243

View
O=C(NCc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

MAR-TRE-fd17a9b8-62
0.243

View
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccco1

MAT-POS-b5746674-61
0.242

View
O=C(CCc1ccccc1)NC1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-9
0.242

View
CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.242

View
CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.241

View
N#Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-23
0.241

View
O=C(NC1CCCCC1C(=O)N1CCOCC1)c1ccccc1

GIA-UNK-d2defdc3-5
0.240

View
O=C(CCl)N1CCOCC1

MAK-UNK-f983951f-21
0.240

View
N#CCC(=O)N1CCN(CCc2ccccc2)CC1

MAR-TRE-0fda4e82-52
0.239

View
O=C(c1ccc(COc2nc(=O)c3c([nH]c(=O)n3-c3cccnc3)n2Cc2ccccc2)cc1)N1CCOCC1

NIM-UNI-7f77122c-2
0.238

View
CCc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-36
0.238

View
O=C(NC(C(=O)N1CCOCC1)c1ccccc1)c1cncnc1

MAR-TRE-66ac689e-61
0.238

View
CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-2
0.237

View
COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.236

View
CC(=O)NC(Cc1ccc(OCC2CN(Cc3ccccc3)CCO2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-18
0.236

View
O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.235

View
O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.235

View
O=S1(=O)C=CC(NCc2ccccc2)C1

MAK-UNK-752736de-12
0.235

View
CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1

MAT-POS-b5746674-60
0.235

View
O=C(CC1NC(=O)c2ccccc21)NCc1ccc(C#CC2CC2)cc1

COM-UCB-8c7d23dc-10
0.234

View
CN(C)C(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1

MAR-SOS-82e3a7c7-3
0.234

View
CN(C)C(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1

MAR-SOS-c7881798-12
0.234

View
CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccccc12

DUN-NEW-f8ce3686-13
0.234

View
O=C(Nn1cnc2ccccc21)C(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-bad7201a-8
0.233

View
O=C(NCCCN1CCOCC1)C(=O)NCc1ccco1

MAR-TRE-fd17a9b8-68
0.232

View
Cc1ccc(CNC(=O)N2CCCOCCNC(=O)[C@@H]3CCC[C@@H]32)cc1

MAT-POS-ea426761-27
0.232

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1cocn1

ALP-POS-ced8ea4d-64
0.231

View
CCNC(=N)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-16
0.231

View
CS1(=O)=CCC=C1CN(C(N)=O)c1ccccc1

JAL-FNM-0d3e14c0-1
0.231

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Discussion:

Contributor: Patrick Killoran, GyreOx - Tue, 28 Apr 2020 10:28:37 +0000