Molecule Details

MAT-POS-b5746674-96 View Submission
C=CCn1c(=O)[nH]c(O)c(C2=NN(C)C(c3cc(OC)c(OC)c(OC)c3)C2)c1=O
Molecular Properties
SMILES:
C=CCn1c(=O)[nH]c(O)c(C2=NN(C)C(c3cc(OC)c(OC)c(OC)c3)C2)c1=O
MW: 416.17
Fraction sp3: 0.35
HBA: 9
HBD: 2
Rotatable Bonds: 7
TPSA: 118.38
cLogP: 1.23
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7274868528
MolPort: MolPort-010-798-940

isolated alkene

Filter82_pyridinium

C=CCn1c(=O)[nH]c(O)c(C2=NNC(c3ccccc3OCC)C2)c1=O

MAT-POS-b5746674-87
0.439

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

MAT-POS-b5746674-93
0.371

View
CCCCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)C(c3ccc(C)s3)C2)c1=O

MAT-POS-b5746674-95
0.320

View
CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)CC1c1ccccc1

MAT-POS-b5746674-92
0.300

View
CCCCn1c(=O)[nH]c(O)c(C2=NNC(c3ccc4c(c3)OCO4)C2)c1=O

MAT-POS-b5746674-90
0.274

View
CC(=O)N1N=C(c2c(O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)CC1c1cccs1

MAT-POS-b5746674-89
0.273

View
CC(=O)N1N=C(c2c(O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)CC1c1ccc2c(c1)OCO2

MAT-POS-b5746674-88
0.269

View
COc1cc(C(=O)c2nc(O)sc2CCl)cc(OC)c1OC

MAR-TRE-aca67d11-39
0.261

View
CCn1cc(C2CC(c3c(O)[nH]c(=O)n(C)c3=O)=NN2)c2ccccc21

MAT-POS-b5746674-91
0.257

View
COc1cc(NC(=O)C2CCN(C(=O)CCl)CC2)cc(OC)c1OC

LON-WEI-120e5cf5-3
0.247

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

JOH-MR_-42fa5481-7
0.245

View
COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC

KEI-TRE-fa9ada3e-15
0.234

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

JOH-MR_-42fa5481-1
0.234

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

UNK-UNK-2ede4078-58
0.232

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

JOH-MR_-42fa5481-3
0.231

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

JOH-MR_-42fa5481-12
0.229

View
COc1cc(NC(=O)CCl)cc(OC)c1OC

MAR-TRE-6a44bbf2-88
0.229

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

JOH-MR_-42fa5481-13
0.227

View
COc1cc(NC(=O)C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC

ANT-LOU-17aa1493-2
0.225

View
COc1cc(NC(=O)C2CC3CC2CN3C(=O)CCl)cc(OC)c1OC

MAK-UNK-90d0606b-2
0.223

View
COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)[C@H](CC(C)C)C1

DAR-DIA-1a77c53a-10
0.222

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

MAR-TRE-3e4e6814-24
0.222

View
COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)[C@@H](CC(C)C)C1

DAR-DIA-1a77c53a-11
0.222

View
COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c(OC)c1

MAR-TRE-d0525fbf-71
0.221

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

TAT-ENA-80bfd3e5-17
0.220

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

MAR-LAB-efb042c5-3
0.220

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

JOH-MR_-42fa5481-9
0.220

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

NIM-UNI-13494739-7
0.220

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

JOH-MR_-42fa5481-11
0.218

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

JOH-MR_-42fa5481-2
0.217

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

MED-COV-4280ac29-30
0.215

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

NIM-UNI-13494739-8
0.214

View
CCOC(=O)C(=O)Nc1cc(OC)c(OC)c(OC)c1

ANT-LOU-17aa1493-3
0.213

View
COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)CC1

DAR-DIA-1a77c53a-2
0.212

View
COc1cc(-n2ccn(C)c2=[Au+]Cl)cc(OC)c1OC

MAR-TRE-4f39ef4a-60
0.211

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

MAT-POS-916a2c5a-1
0.211

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

JOH-MR_-42fa5481-6
0.210

View
COc1ccc(Cc2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1

TAN-UNK-0373ceaf-1
0.210

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

UNK-UNK-2ede4078-84
0.209

View
COc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c(OC)c1

MAR-TRE-d0525fbf-23
0.209

View
COc1ccc(N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-3f402c2b-27
0.208

View
COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1C1CC1

DAR-DIA-1a77c53a-23
0.208

View
COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@@H]1CC(C)C

DAR-DIA-1a77c53a-5
0.208

View
COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1CC(C)C

DAR-DIA-1a77c53a-6
0.208

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

JOH-MR_-42fa5481-10
0.207

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

NIM-UNI-13494739-4
0.207

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

TAT-ENA-80bfd3e5-9
0.207

View
COc1ccc(Cl)cc1N1CC2CC1CN2C(=O)c1cc(=O)[nH]c2cccc(OC)c12

DAR-DIA-1a77c53a-7
0.207

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

NIM-UNI-13494739-3
0.205

View
COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1CC(C)C

DAR-DIA-1a77c53a-4
0.205

View
COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1C1CC1

DAR-DIA-1a77c53a-24
0.205

View
COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@@H]1CC(C)C

DAR-DIA-1a77c53a-3
0.205

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

JOH-MR_-42fa5481-4
0.204

View
COC(=O)Cn1c(=O)[nH]c2cccnc2c1=O

MAR-TRE-7f7bb9f0-100
0.202

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

JON-UNI-93996c9d-12
0.202

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

NIM-UNI-13494739-1
0.202

View
COc1cccc2c1C(=O)c1ccc3cc(C)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3c1C2=O

JUR-SOU-0920801e-4
0.202

View
COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)CC1C(F)(F)F

DAR-DIA-1a77c53a-20
0.202

View
COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1C(C)(C)C

DAR-DIA-1a77c53a-18
0.202

View
COc1ccc(OC)c(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c1

MAR-TRE-7f7bb9f0-73
0.200

View
COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)[C@@H](CC(C)C)C1

DAR-DIA-1a77c53a-13
0.200

View
COCCN1C(=O)CC(CNC(=O)c2cncnc2)C1c1cnn(C)c1

MAR-TRE-e82e6c98-49
0.200

View
COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2

MAR-TRE-ebcc4ad6-21
0.200

View
COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)[C@H](CC(C)C)C1

DAR-DIA-1a77c53a-12
0.200

View
C=CCn1c(SCC#N)nc2sc(CC)cc2c1=O

MAR-TRE-0fda4e82-17
0.200

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

JOH-MR_-42fa5481-5
0.200

View
COc1cc(N(C(=O)C2CCN(C(=O)CCl)CC2)c2ccc3cc(S(=O)(=O)N4CCCCC4C)ccc3n2)cc(OC)c1OC

SAD-SAT-29425be4-17
0.199

View
COc1cc(Cl)ccc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)CC1

EDJ-MED-d1cd9639-2
0.198

View
COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)CC1

DAR-DIA-1a77c53a-1
0.197

View
COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1c1cccc(F)c1

DAR-DIA-1a77c53a-16
0.195

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

MAR-TRE-d0525fbf-70
0.195

View
COc1ccc(Cl)cc1N1CC2CCC1CN2C(=O)c1cc(=O)[nH]c2cccc(OC)c12

DAR-DIA-1a77c53a-9
0.195

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

MAR-TRE-e86a56b5-17
0.195

View
COc1cc(Cc2cnc(N3C(=O)c4ccccc4C3=O)nc2N)cc(OC)c1OC

MAR-TRE-3724962b-16
0.194

View
COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1c1cccc(F)c1

DAR-DIA-1a77c53a-15
0.194

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

MAR-LAB-ff9967db-37
0.194

View
COc1ccc(Cl)cc1C1CC2CC1CN2C(=O)c1cc(=O)[nH]c2cccc(OC)c12

DAR-DIA-1a77c53a-8
0.194

View
COc1cccc2cncc(N3CCCC(c4cccc(Cl)c4)C3=O)c12

MIC-UNK-50cce87d-12
0.193

View
COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)NC3CC3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-14
0.193

View
COc1ccc(Cn2c(=O)[nH]c(=O)c3cc(C(=O)OC(C)C)c(C)nc32)cc1

MAT-POS-b5746674-133
0.193

View
COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(F)cc1)[C@H](C(=O)O)C2

MAR-TRE-e86a56b5-38
0.193

View
COc1ccc(-n2c(=O)n(CC(=O)NCc3cc(F)ccc3F)c3cccnc32)cc1

MAR-TRE-7f7bb9f0-1
0.192

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

MAR-TRE-4b834d9a-58
0.192

View
COc1cccc2[nH]c(=O)cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c12

MAT-POS-3b536971-2
0.191

View
COc1cccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1OC

MAR-TRE-d0525fbf-28
0.191

View
COCCOC(=O)c1cc2c(=O)[nH]c(=O)n(CCc3ccccc3)c2nc1C

MAT-POS-b5746674-134
0.191

View
COc1ccc(F)c2[nH]c(C(=O)N3CCNC(=O)CC3)cc12

MEL-NAT-8c3652c8-3
0.191

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

JOH-MR_-42fa5481-14
0.191

View
COc1ccc(Cl)cc1C1CC2CCC1CN2C(=O)c1cc(=O)[nH]c2cccc(OC)c12

DAR-DIA-1a77c53a-14
0.190

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

MAR-TRE-aca67d11-4
0.190

View
COc1cc(C(C#N)NC(=O)c2cncnc2)cc(OC)c1OC

MAR-TRE-be9ff7d2-3
0.190

View
COC1(CS(=O)(=O)N2C[C@@H](C(=O)N(C#N)c3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1

PET-UNK-9b053684-2
0.190

View
COC1(CS(=O)(=O)N2CC(C(=O)N(C#N)c3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1

PET-UNK-9b053684-5
0.190

View
COc1ccccc1NC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)C1

ERI-UCB-a0b0dbcb-8
0.190

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

JON-UNI-93996c9d-6
0.190

View
C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12

MAR-TRE-fffca54f-89
0.190

View
COC(=O)c1cc2c(=O)[nH]c(=O)n(CCc3ccccc3)c2nc1C

MAT-POS-b5746674-136
0.189

View
COc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)c(OC)c1

MAR-TRE-3159af1a-95
0.189

View
COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1CC1CC(=O)N1

EDJ-MED-50011917-3
0.189

View
COc1ccc(CN2CCC(C(=O)NCCN3CCOCC3)CC2)c(OC)c1

MAR-TRE-fd17a9b8-36
0.188

View

Discussion:

Contributor: Matt Robinson, PostEra - Wed, 22 Jul 2020 02:28:58 +0000