Molecule Details

JON-UNI-93996c9d-12 View Submission
COc1ccc(C2CC(C)=NN2C(=O)c2ccccn2)cc1OC
Molecular Properties
SMILES:
COc1ccc(C2CC(C)=NN2C(=O)c2ccccn2)cc1OC
MW: 325.14
Fraction sp3: 0.28
HBA: 5
HBD: 0
Rotatable Bonds: 4
TPSA: 64.02
cLogP: 3.06
Covalent Warhead: ✗
Covalent Fragment: ✗

COc1ccc(C2CC(C(Cl)=C(N)N)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-6
0.684

View
COc1ccc(C2CC(C(F)=C(N)N)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-4
0.671

View
COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1OC

MED-COV-4280ac29-30
0.437

View
COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1OC

MAT-POS-916a2c5a-1
0.411

View
COc1ccc(C2CC(F)S(N)=NN2C(=O)Cc2ccccn2)cc1OC

JON-UNI-93996c9d-7
0.411

View
COc1ccc(C2CC(c3ccsc3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-3
0.407

View
COc1ccc(C2CC(c3ccco3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-9
0.407

View
COc1ccc(C2CC(c3cnc[nH]3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-12
0.402

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

JOH-MR_-42fa5481-13
0.398

View
C#CC(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-5
0.396

View
C=CC(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-7
0.396

View
COc1ccc(C2CC(c3cncs3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-10
0.387

View
COc1ccc(C2CC(c3cnco3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-11
0.387

View
COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(C)=O)cc1OC

NIM-UNI-13494739-3
0.383

View
COc1ccc(C2CC2C(F)c2ccccn2)cc1OC

JON-UNI-93996c9d-11
0.381

View
C=C(C#N)C(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-4
0.379

View
COc1cc(C2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)CCl)ccc1O

MAR-LAB-efb042c5-3
0.376

View
COc1ccc(N(C)C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-1
0.366

View
COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)c2ccccc2O)cc1OC

MAR-LAB-ff9967db-37
0.362

View
C=CS(=O)(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-1
0.351

View
COc1ccc(C2CC(c3cccs3)=NN2C(=O)/C(C#N)=C\C2CC2)cc1OC

JOH-MR_-42fa5481-6
0.350

View
COc1ccc(C2CC(c3cccs3)=NN2S(=O)(=O)F)cc1OC

JOH-MR_-42fa5481-2
0.348

View
COc1cc(C2C(F)CN(C(=O)c3ccccn3)N=S2N)ccc1SC

JON-UNI-93996c9d-9
0.343

View
COc1ccc(C2CN=C(c3cccs3)N2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-14
0.340

View
C=C(F)S1=NN(C(=O)c2ccccn2)CC(O)(F)C1c1ccc(SC)c(OC)c1

JON-UNI-93996c9d-8
0.327

View
COc1cc(C2CC(c3cccs3)=NN2C(=O)CCl)ccc1OC(F)F

TAT-ENA-80bfd3e5-9
0.324

View
COc1cc(C2CC(c3cccs3)=NN2C(=O)CCl)ccc1OC(F)F

NIM-UNI-13494739-4
0.324

View
C=C(CC)N(C(=O)c1ccccn1)c1ccc(OC)c(OC)c1

JON-UNI-93996c9d-2
0.322

View
COc1cc(C2CC(c3cccs3)=NN2C(=O)COC(C)=O)ccc1OC(F)F

NIM-UNI-13494739-1
0.302

View
COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3cc(O)c(O)cc32)cc1OC

MAR-TRE-e86a56b5-1
0.293

View
O=C(c1ccccn1)N1CC(c2ccc3c(c2)OCO3)C=N1

JON-UNI-93996c9d-3
0.273

View
COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)NCc3ccccn3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-33
0.270

View
COc1ccc(CCn2c(=O)c3ncccc3n(CC(N)=O)c2=O)cc1OC

MAR-TRE-4b834d9a-98
0.257

View
COc1ccc(CCN2CC(C(=O)Nc3cccnc3)CC2=O)cc1OC

MAR-TRE-2fd8122f-74
0.257

View
O=C(Oc1cncc(Br)c1)c1ccccn1

MAR-LAB-ca4662a6-10
0.256

View
COc1ccccc1C1=NN(C(=O)CCC(=O)O)C(c2cccc(Cl)c2)C1

UNK-UNK-2ede4078-58
0.255

View
COc1cc2nnc(CC(=O)NC(C(=O)N3CCCC3)c3ccccn3)n2cc1OC

ALP-POS-c0ee8219-6
0.250

View
COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1

NIM-UNI-13494739-8
0.250

View
COc1cc2nnn(CC(=O)NC(C(=O)N3CCCC3)c3ccccn3)c2cc1OC

ALP-POS-182116e9-2
0.248

View
COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1COc1cccc([N+](=O)[O-])c1

MAR-LAB-ff9967db-36
0.244

View
COc1ccc([C@H]2[C@@H](C(N)=O)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1OC

MAR-TRE-e86a56b5-7
0.243

View
COc1ccc(C2CC(c3ccsc3)=NN2C(C)=O)c2ccccc12

UNK-UNK-2ede4078-84
0.243

View
COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CCl)cc1

TAT-ENA-80bfd3e5-17
0.243

View
COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CCl)cc1

NIM-UNI-13494739-7
0.243

View
COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)NC(C)(C)C)c2=O)cc1OC

MAR-TRE-d0525fbf-24
0.241

View
COc1ccc(C(=O)c2nc(O)sc2CCl)cc1OC

MAR-TRE-aca67d11-4
0.239

View
Cn1ncc2c(=O)[nH]c(CN3CCCC(C(=O)c4ccccn4)C3)nc21

MAR-TRE-c8530538-95
0.239

View
COc1ccc(CCNC(=O)CN2C(=O)CSc3ncccc32)cc1OC

MAR-TRE-4b834d9a-68
0.239

View
COc1ccc(-c2nc(-c3cccs3)cn2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-8
0.238

View
COc1ccc(S(=O)(=O)NCc2ccccn2)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-95
0.238

View
COc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)c(OC)c1

KEI-TRE-d5e2018a-49
0.236

View
CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1

JON-UIO-066ce08b-3
0.235

View
COc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1OC

MAR-TRE-f5c2d31c-91
0.233

View
COc1ccc(CCn2c(=O)[nH]c3cccnc3c2=O)cc1OC

MAR-TRE-3e4e6814-24
0.233

View
CC(=O)N1CCN(C(=O)C(F)c2ccccn2)CC1

JON-UIO-066ce08b-1
0.233

View
O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.233

View
COc1ccc(CCN2C[C@H](C(=O)Nc3ccc(N)nc3)CC2=O)cc1OC

MAR-TRE-4b834d9a-58
0.232

View
COc1ccc(CCn2c(=O)c3ncccc3n(Cc3ccccc3C)c2=O)cc1OC

MAR-TRE-04c86cea-18
0.232

View
Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1

MAR-LAB-efb042c5-1
0.232

View
COc1ccc2nnn(CC(=O)N(Cc3ccccn3)c3ccc(C4CCNCC4)cc3)c2c1

ALP-POS-c0c213c9-1
0.231

View
COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)cc1OC

MAR-TRE-74c6519b-45
0.230

View
CCCCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)C(c3ccccc3OC)C2)c1=O

MAT-POS-b5746674-93
0.230

View
COc1ccc(C(=O)CSc2nc(C)ccc2C#N)cc1OC

MAR-TRE-0fda4e82-82
0.229

View
COc1ccc(CCn2c(=O)c3ncccc3n(Cc3cccc(C)c3)c2=O)cc1OC

MAR-TRE-04c86cea-15
0.228

View
COc1ccc(CCn2c(=O)c3ncccc3n(Cc3ccccc3Cl)c2=O)cc1OC

MAR-TRE-b77b7921-31
0.228

View
COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1OC

LON-WEI-4d77710c-5
0.228

View
COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1OC

LON-WEI-5e7d1b3e-5
0.228

View
CCN(CC)C(=O)CC1CNCCN1Cc1ccccn1

ROM-UNK-ef52a3c9-2
0.228

View
Oc1ccccn1

AAR-POS-0daf6b7e-37
0.227

View
COc1ccc(CCn2c(=O)c3ncccc3n(Cc3cccc(Cl)c3)c2=O)cc1OC

MAR-TRE-b77b7921-24
0.226

View
COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)cc1OC

MAR-TRE-b77b7921-48
0.226

View
COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1OC

MAK-UNK-7c9d1431-19
0.226

View
COc1ccc(C(=O)c2nc(O)oc2CCl)cc1OC

MAR-TRE-8a25d817-9
0.226

View
CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1ccc(F)cc1

MAT-POS-b5746674-79
0.224

View
COc1ccc([C@@H](C)NC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)cc1OC

MAR-TRE-74c6519b-72
0.224

View
CN(C(=O)c1ccccn1)c1ccc2c(c1)OCO2

JON-UNI-93996c9d-5
0.223

View
COc1cc(CC2C(=O)OCC2Cc2ccc(OC)c(OC)c2)ccc1O

MAR-TRE-ebcc4ad6-9
0.222

View
COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O

MAR-TRE-fffca54f-31
0.222

View
COc1ccc2ccccc2c1COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

CHO-MSK-6e55470f-20
0.220

View
COc1ccc([C@@H](C)NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)cc1OC

MAR-TRE-b77b7921-68
0.220

View
O=C(NCc1ccccn1)N1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-155
0.220

View
Cc1nc(CCNC(=O)C2CCCN(c3ccccn3)C2)cc(=O)[nH]1

MAR-TRE-c8530538-59
0.219

View
O=C(Nc1ccccc1Oc1ccccn1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-8
0.219

View
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccn3)cc2)cc1

MAR-TRE-fd17a9b8-31
0.219

View
COc1ccc(OC)c([C@H]2CCCN2C(=O)CCl)c1

MAR-TRE-6a44bbf2-82
0.219

View
Cc1c(O)cccc1C(=O)Oc1cncc(Cl)c1

GIA-UNK-3883fa4f-2
0.217

View
Cn1cc(NC(=O)Nc2ccccn2)c2ccccc2c1=O

MAT-POS-af71705c-1
0.216

View
COc1ccc(C[C@@](C)(NC(N)=O)C(=O)O)cc1OC

MAR-TRE-e86a56b5-91
0.216

View
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Cl)cc2)cc1OC

KEI-TRE-d5e2018a-33
0.214

View
COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)NCc3ccncc3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-17
0.214

View
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(C)cc2)cc1OC

KEI-TRE-d5e2018a-18
0.214

View
COc1ccc(CC(=O)Oc2csc(CCl)n2)cc1OC

MAR-TRE-36bf7dba-44
0.214

View
COc1ccc(CCC(=O)Nc2ccc(N)nc2)cc1OC

MAR-TRE-74c6519b-46
0.214

View
COc1cc2nnc(CC(=O)NC3(CC(N)=O)CCc4cccnc43)n2cc1OC

ALP-POS-c0ee8219-8
0.214

View
COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)cc1OC

MAR-TRE-d0525fbf-70
0.214

View
COc1ccc(N(C)C(=O)Cn2nnc3ccccc32)cc1OC

UNK-UNK-2ede4078-94
0.214

View
COc1ccc2c(c1)C1CC2C(c2ccccc2)N1C(=O)CCl

MAK-UNK-bae89c02-1
0.214

View
COc1cccc(C(F)C2CCN(C(C)=O)CC2)c1OC

JON-UNI-bb9dc649-8
0.213

View
COc1ccnc(C(F)C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-13
0.213

View
COc1ccccc1OC[C@H](C(=O)Nc1cnccc1C)c1cccc(Cl)c1

ADA-UCB-6c2cb422-9
0.212

View

Discussion:

Contributor: Jonas Verhellen, University of Oslo (UiO) - Tue, 26 May 2020 14:11:25 +0000