Molecule Details

MAT-POS-b5746674-4 View Submission
COc1ccc(CCNCc2cccn2-c2nnc(N3CCC(C)CC3)s2)cc1OC
Molecular Properties
SMILES:
COc1ccc(CCNCc2cccn2-c2nnc(N3CCC(C)CC3)s2)cc1OC
MW: 441.22
Fraction sp3: 0.48
HBA: 8
HBD: 1
Rotatable Bonds: 9
TPSA: 64.44
cLogP: 3.91
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
MolPort: MolPort-007-776-908

Aliphatic long chain

c1ccc(CCNCc2cccn2-c2nnc(N3CCCCCC3)s2)cc1

MAT-POS-b5746674-8
0.527

View
CN(CCCNCc1cccn1-c1nnc(N2CCCCC2)s1)C1CCCCC1

MAT-POS-b5746674-5
0.495

View
c1cc(CNCCCN2CCCCCC2)n(-c2nnc(N3CCOCC3)s2)c1

MAT-POS-b5746674-9
0.437

View
CCN1CCN(Cc2cccn2-c2nnc(N3CCCCCC3)s2)CC1

MAT-POS-b5746674-6
0.347

View
CCCN1CCN(c2nnc(-n3cccc3CN3CCN(c4cccc(OC)c4)CC3)s2)CC1

MAT-POS-b5746674-7
0.342

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

MAR-TRE-4b834d9a-68
0.286

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

MAR-TRE-3e4e6814-24
0.261

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

MAR-TRE-2fd8122f-74
0.261

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

MAR-TRE-74c6519b-46
0.257

View
COc1ccc(Cn2ccn(Cc3ccc(OC)c(OC)c3)c2=[Au+]Cl)cc1OC

MAR-TRE-d3c2bf0e-69
0.255

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

MAR-TRE-4b834d9a-58
0.248

View
COc1ccc(CCC(=O)Nc2ccc(-n3cc(Br)cn3)nc2)cc1OC

MAR-TRE-74c6519b-67
0.248

View
COc1ccc(CCC(=O)Nc2ccc(-n3cc(Cl)cn3)nc2)cc1OC

MAR-TRE-74c6519b-82
0.248

View
COc1ccc(CNCCc2cn3ccsc3n2)cc1OC(F)F

WIL-UNI-d4749f31-44
0.246

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

MAR-TRE-04c86cea-15
0.244

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

MAR-TRE-b77b7921-24
0.242

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

MAR-TRE-4b834d9a-98
0.239

View
COc1ccc(CC(=S)NC(=O)c2cncnc2)cc1OC

MAR-TRE-8190bb11-49
0.238

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

MAR-TRE-d0525fbf-24
0.236

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

MAR-TRE-b77b7921-31
0.234

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

MAR-TRE-b77b7921-21
0.232

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

MAT-POS-916a2c5a-1
0.228

View
COc1ccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)cc1OC

MAR-TRE-3159af1a-88
0.228

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

MAR-TRE-04c86cea-18
0.228

View
CC1CCN(c2ccsc2)CC1

MAK-UNK-acefcb18-12
0.225

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

MAR-TRE-e86a56b5-91
0.224

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

NIM-UNI-13494739-3
0.222

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

MED-COV-4280ac29-30
0.221

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

MAR-TRE-d0525fbf-70
0.220

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

JOH-MR_-42fa5481-14
0.219

View
COc1ccc(Cc2cnc(N)nc2N)cc1OC

MAR-TRE-3724962b-28
0.218

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

JOH-MR_-42fa5481-5
0.217

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

MAR-TRE-74c6519b-45
0.216

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

JOH-MR_-42fa5481-10
0.214

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

JOH-MR_-42fa5481-12
0.214

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

MAR-TRE-0fda4e82-82
0.213

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

MAR-TRE-b77b7921-48
0.213

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

MAR-TRE-36bf7dba-44
0.211

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

MAK-UNK-7c9d1431-19
0.210

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

MAR-LAB-ff9967db-37
0.209

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

JOH-MR_-42fa5481-3
0.205

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

JOH-MR_-42fa5481-9
0.205

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

MAR-LAB-efb042c5-3
0.205

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

MAR-TRE-6a44bbf2-82
0.204

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

JOH-MR_-42fa5481-11
0.203

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

TAT-ENA-80bfd3e5-9
0.203

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

NIM-UNI-13494739-4
0.203

View
COc1ccc(CCNC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(OC(C)C)cc2)cc1F

ALP-UNI-fe744232-2
0.203

View
Cc1cccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1

MAR-LAB-ff9967db-28
0.200

View
CC1CCCN(c2nnc(C3CCC(=O)N3)n2CC(=O)Nc2ccc(F)cc2)CC1

KUS-THE-322b9b63-25
0.200

View
COc1cc(CCNC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-95
0.200

View
COc1cc2nnc(CC(=O)NCc3ccn(C)c3)n2cc1OC

ALP-POS-c0ee8219-5
0.200

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

NIM-UNI-13494739-1
0.198

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

JOH-MR_-42fa5481-1
0.197

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

JOH-MR_-42fa5481-7
0.197

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

MAR-TRE-fffca54f-31
0.196

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

MAR-TRE-ebcc4ad6-9
0.196

View
COc1ccc(C2CC2C(F)c2ccccn2)cc1OC

JON-UNI-93996c9d-11
0.194

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

MAR-TRE-fd17a9b8-92
0.192

View
COc1ccc(Cc2cc(F)cc3c(CCNC(C)=O)c[nH]c23)cc1OC

GAB-REV-4a4e2ff3-8
0.192

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

JOH-MR_-42fa5481-13
0.192

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

JOH-MR_-42fa5481-2
0.191

View
COc1ccc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1OCC(N)=O

KAD-UNI-cb0f2bbc-9
0.191

View
COc1ccc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1OCC(N)=O

MAT-POS-a3f7f96a-9
0.191

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

JOR-UNI-61e7b1d5-22
0.190

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

JOH-MR_-42fa5481-4
0.190

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

UNK-UNK-2ede4078-94
0.190

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

JOH-MR_-42fa5481-8
0.190

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

MAR-TRE-e86a56b5-1
0.189

View
COc1cc(CCNc2cnc(CCl)[nH]2)ccc1O

MAR-TRE-87acfbcc-81
0.189

View
COc1ccc(CCNC(=O)C(c2cccnc2)N(C(=O)c2c[nH]cn2)c2ccc(OC(C)C)cc2)cc1F

WIL-UNI-de614146-1
0.189

View
COc1ccc(CN2CCN(C(=O)CCl)CC2)cc1F

SAD-SAT-5b1897b2-5
0.189

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

JOH-MR_-42fa5481-6
0.188

View
COc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(C)c32)cc1OC

LOR-NOR-30067bb9-7
0.188

View
CNC(=O)COc1ccc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1OC

KAD-UNI-cb0f2bbc-5
0.187

View
CNC(=O)COc1ccc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1OC

MAT-POS-24589f88-7
0.187

View
COc1cc2nnc(CC(=O)NC(CC(N)=O)c3cccn3C)n2cc1OC

ALP-POS-c0ee8219-7
0.187

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

JOR-UNI-2fc98d0b-14
0.187

View
CC1CCN(C(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)CC1

KOV-VNK-5e1a909f-49
0.187

View
COc1cc(Cn2ccn(Cc3ccc(O)c(OC)c3)c2=[Au+]Cl)ccc1O

MAR-TRE-d3c2bf0e-66
0.186

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

ALP-POS-c0ee8219-6
0.186

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

MAR-TRE-fd17a9b8-36
0.185

View
CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCC1CCN(C)CC1

NIC-BIO-7d400292-4
0.185

View
COc1ccc(-c2nnn(CC#N)n2)cc1OC

MAR-TRE-a3327163-99
0.184

View
COC1CCN([C@H](C)Cc2ccc3c(c2)OCO3)CC1

JOH-IMS-7e73aedd-1
0.183

View
COc1ccc(Cl)cc1CN1CCN(C(=O)CCl)C[C@H]1CC(C)C

HYO-UNK-1dbfcf16-1
0.183

View
CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OC1CCN(Cc2ccsc2)CC1

MAK-UNK-a7992eb3-14
0.183

View
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3CCCO3)CC2)cc1OC

MAR-TRE-fd17a9b8-2
0.182

View
CC(C)Cn1cc(NC(=O)Nc2ccc(N3CCC(C)CC3)cc2)c2ccccc2c1=O

MAT-POS-2492181e-8
0.181

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2c(N3CCOCC3)nc3ccccn3c2=O)cc1

ALP-POS-d0876c20-22
0.181

View
COc1cc(C[C@@H](NC(=O)c2ccccc2)C(=O)O)ccc1O

MAR-TRE-e86a56b5-41
0.180

View
COc1ccccc1-n1cc(CN2CCN(C(=O)CCl)CC2)nn1

ANT-STE-dbb91f63-3
0.179

View
COc1ccc(Cl)cc1CNCCOCCO

MAR-TRE-fd17a9b8-94
0.179

View
CCc1cc(NC2CCCCC2)c2c(c1)c(CN(C)C)cn2S(=O)(=O)N1CCCCC1

DAR-DIA-eace69ff-5
0.179

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

JON-UNI-93996c9d-4
0.179

View
CC1CCCN(C(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)C1

KOV-VNK-5e1a909f-48
0.179

View
CCCCc1ccc2c(c1)C(C(=O)N(CCNC1CNC1)c1cncc3cc(CN4CCNCC4)ccc13)CCO2

MAK-UNK-83e0a0b4-1
0.178

View
CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)OC1CCCN(Cc2ccccc2)C1C

MAK-UNK-1bb0b7ee-13
0.178

View
CCCNC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1OC

MAR-TRE-fd17a9b8-22
0.178

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

JON-UNI-93996c9d-12
0.178

View

Discussion:

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