Molecule Details

MAR-TRE-fffca54f-21 View Submission
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
Molecular Properties
SMILES:
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
MW: 399.17
Fraction sp3: 0.36
HBA: 6
HBD: 1
Rotatable Bonds: 5
TPSA: 83.09
cLogP: 2.87
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1568647156
MolPort: MolPort-001-742-594

COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1C(NC(C)=O)CC2

MAR-UCB-195bc32d-33
0.770

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COc1cc2c(cc1F)CCC2NC(=O)c1cncnc1

MAR-TRE-4f781e27-18
0.263

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COc1ccc(NC(C)=O)cc1N1CCCC1=O

MAK-UNK-7a704a63-22
0.239

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COc1ccc(N2CCCC2=O)cc1NC(C)=O

MAK-UNK-7a704a63-24
0.226

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NS(=O)(=O)c1cccc(NC(=O)NC2CCc3ccc(F)cc32)c1

WIL-UNI-1faa9b10-35
0.224

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

JON-UNI-bb9dc649-8
0.221

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

MEL-NAT-8c3652c8-3
0.219

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

LON-WEI-120e5cf5-3
0.216

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COc1cc(CCC(=O)Nc2ccc(N)nc2)cc(OC)c1OC

MAR-TRE-3e4e6814-39
0.214

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COc1cc2c(cc1OC)C(C)N(C(=O)Nc1cn(C)c(=O)c3ccccc13)CC2

LON-WEI-4d77710c-33
0.212

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COc1cc2c(cc1OC)C(C)N(C(=O)Nc1cn(C)c(=O)c3ccccc13)CC2

LON-WEI-5e7d1b3e-33
0.212

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CC(=O)Nc1cccc(N2CC(C)CC2=O)c1

MAK-UNK-c8c8f7e2-43
0.207

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

MAR-TRE-fffca54f-31
0.206

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

MAR-TRE-ebcc4ad6-9
0.206

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CC(=O)Nc1cccc(N2CCC(C)C2=O)c1

MAK-UNK-c8c8f7e2-42
0.204

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COc1cc(CCC(=O)Nc2cccnc2)cc(OC)c1OC

MAR-TRE-3e4e6814-50
0.204

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O=C(NC1CCc2cc(C(=O)O)c(C(=O)O)cc21)c1cncnc1

MAR-TRE-92684b97-7
0.204

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COC1CCN(Cc2cc(F)cc3c(CNC(C)=O)c[nH]c23)CC1

SCO-VAN-260d9628-6
0.204

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

UNK-UNK-2ede4078-84
0.204

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

ANT-LOU-17aa1493-2
0.203

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COc1c(NC(C)=O)cccc1N1CCCC1=O

MAK-UNK-c8c8f7e2-37
0.202

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COc1cc(NC(C)=O)cc(N2CCCC2=O)c1

MAK-UNK-7a704a63-23
0.202

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COc1c(NC(C)=O)cccc1N1CCCC1=O

MAK-UNK-7a704a63-21
0.202

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COc1ccc(NC(=O)CCc2cc(OC)c(OC)c(OC)c2)cn1

MAR-TRE-4b834d9a-78
0.202

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COc1ccnc(/C(F)=C(/C2CCN(C(C)=O)CC2)S(N)(=O)=O)c1OC

JON-UNI-bb9dc649-5
0.202

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COc1ccnc(CC2CCN(C(C)=O)CC2)c1OC

JON-UNI-bb9dc649-9
0.200

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

LON-WEI-5e7d1b3e-5
0.200

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COc1ccc(F)cc1C(NC(=O)c1cncnc1)C(=O)O

MAR-TRE-be9ff7d2-86
0.200

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

LON-WEI-4d77710c-5
0.200

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COC(=O)C(C)(C)N(Cc1cccc(OC)c1OC)C(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-29425be4-22
0.198

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

MAR-TRE-e86a56b5-1
0.198

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CC(=O)Nc1cccc(C2CCCC2=O)c1

MAK-UNK-c8c8f7e2-19
0.198

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COc1cccc(NC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1

MAR-TRE-74c6519b-88
0.197

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COc1c(COCC(=O)NC2CCOC2=O)ccc(Cl)c1Cl

JUL-TUD-06b2044f-134
0.196

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COc1ccccc1CNC(=O)Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21

MAR-TRE-b77b7921-19
0.195

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COc1ccc2c(c1)CC(C)CC2NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-90
0.194

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COc1ccc2c(c1)C(CCNC(C)=O)C(=O)N2

JOH-MEM-5e386bbd-1
0.194

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

MAR-TRE-6a44bbf2-88
0.193

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O=C(NCc1ncccc1F)NC1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-157
0.193

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

JOH-MR_-42fa5481-3
0.193

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CCN(Cc1cc(Cl)c(Cl)cc1OC)C(=O)C1CCN(C(C)=O)C1

JUL-TUD-06b2044f-114
0.192

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COc1cccc2[nH]c(=O)cc(C(=O)NC3CCOc4cc(Cl)c(Cl)cc43)c12

ALP-POS-bea7b391-3
0.192

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COc1cccc2c1OCC(NC(=O)c1cc(=O)[nH]c3ccc(F)cc13)C2

MAT-POS-590ac91e-35
0.192

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COc1cccc2c1OCC(NC(=O)c1cc(=O)[nH]c3cc(F)ccc13)C2

MAT-POS-590ac91e-36
0.192

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CC(=O)Nc1cccc(N2C(=O)CCC2C)c1

MAK-UNK-c8c8f7e2-44
0.191

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

MAR-TRE-6a44bbf2-82
0.190

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Nc1ccc(F)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-4
0.190

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COc1ccc(C#N)cc1C(=O)N[C@H](C=O)C1CC1

CLI-TLC-bf000c24-1
0.190

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

MAR-TRE-e86a56b5-17
0.190

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C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1

MAR-UCB-195bc32d-39
0.190

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COC(=O)c1ccc(-c2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)c(OC)c1

MAT-POS-f42f3716-3
0.190

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

GAB-REV-4a4e2ff3-8
0.189

View
COc1ccccc1O[C@H]1CC[C@@H]1NC(=O)c1cc(=O)[nH]c2ccccc12

MAT-UCB-70f7c0f7-4
0.189

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COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c(OC)c1

LON-WEI-4d77710c-18
0.189

View
COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c(OC)c1

LON-WEI-5e7d1b3e-18
0.189

View
COc1cc2c(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-13
0.189

View
COc1cc2c(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-7279c968-8
0.189

View
CNC(=O)c1cc(S(=O)(=O)N2CCC(C(=O)O)CC2)ccc1OC

MAR-TRE-fd17a9b8-100
0.188

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

MAR-TRE-fd17a9b8-47
0.188

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

MAR-TRE-e86a56b5-14
0.188

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COc1ccc(C(C)=O)cc1CSCCC#N

MAR-TRE-14ce9fd6-60
0.188

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

MAR-TRE-e86a56b5-38
0.187

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COc1ccc(Cl)cc1CC(=O)Nc1cn(C)c(=O)c2ccccc12

MAT-POS-3b92565d-7
0.187

View
COc1cccc(C(=O)N2CCN(C(C)=O)CC2)c1OC

JON-UNI-bb9dc649-16
0.187

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COc1c(SC)cccc1/C(F)=C/C1CCN(C(C)=O)CC1

JON-UNI-bb9dc649-3
0.186

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

JON-UNI-93996c9d-4
0.186

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COc1ccc2[nH]c3c(c2c1)CCN3C(C)=O

JOH-MEM-5e386bbd-4
0.186

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COc1cc2c3c([nH]c2cc1O)N(C(C)=O)CC3

JOH-MEM-5e386bbd-6
0.186

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COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-f9b7ae87-8
0.185

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COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-28
0.185

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCCN2CCOC[C@H]2C)c1

CHO-MSK-6e55470f-1
0.185

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCCN2CCOCC2C)c1

MAT-POS-500ca5bf-1
0.185

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

JOH-MR_-42fa5481-14
0.185

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COc1c(F)cc(F)c(F)c1CNC(=O)C1COc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-27
0.185

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

MAR-TRE-fd17a9b8-22
0.185

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COc1ccc(C)cc1NC(=O)Cn1c(=O)c2cc(C)nn2c2ncccc21

MAR-TRE-4b834d9a-83
0.185

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CC(=O)N1CCN(C(=O)Cc2ccc3c(c2)C(=O)C(C(=O)Nc2cccc(Cl)c2)C3)CC1

RIT-AID-d1f3f5d2-1
0.185

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CNC(=O)c1cc(S(=O)(=O)NCc2ccco2)ccc1OC

MAR-TRE-fd17a9b8-82
0.184

View
COc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1nncn1C1CC1

MAT-POS-e478a234-1
0.184

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

JON-UNI-bb9dc649-13
0.184

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

KEI-TRE-fa9ada3e-15
0.183

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CC1CC=C(Cc2cccc(NC(=O)Nc3cccnc3)c2)CC1

WIL-UNI-5578df48-25
0.183

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COc1cc(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)c(Br)c(OC)c1OC

MAT-POS-ea426761-11
0.183

View
COc1ccc(Cn2nccc2NC(=O)c2cncnc2)c(OC)c1OC

MAR-TRE-a9136c7b-32
0.183

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

JOH-MR_-42fa5481-7
0.183

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O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CCc2ccccc21

AAR-UNI-c25c2f1e-4
0.183

View
COc1cccc(NC(=O)CCN2C(=O)[C@@H]3Cc4cc(OC)c(OC)cc4CN3C2=O)c1

MAR-TRE-e86a56b5-43
0.183

View
COc1ccc2oc(C3CC3)cc(=O)c2c1

LYN-UNI-c2dd631d-10
0.183

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

MAK-UNK-90d0606b-2
0.183

View
COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CCl)CC2

MAR-TRE-6a44bbf2-99
0.183

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

MAR-TRE-e86a56b5-33
0.182

View
COc1cc(CCC(=O)N2CCN(Cc3ccc(C)cc3)c3ncccc32)cc(OC)c1OC

MAR-TRE-04c86cea-75
0.182

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COC(=O)c1ccc(S(N)(=O)=O)cc1CN

LIZ-THE-d3ff4653-2
0.182

View
COc1ccccc1O[C@H]1CCC[C@@H]1NC(=O)c1cc(=O)[nH]c2ccccc12

MAT-UCB-70f7c0f7-3
0.181

View
COc1ccccc1O[C@H]1CCCC[C@H]1NC(=O)c1cc(=O)[nH]c2ccccc12

ADA-UCB-b1b30a00-2
0.181

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

TAT-ENA-80bfd3e5-9
0.181

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

NIM-UNI-13494739-4
0.181

View
COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)N3CCC(C(N)=O)CC3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-8
0.181

View
COc1cc2c(cc1OC)[C@@](Cc1ccc(O)cc1)(C(=O)O)NCC2

MAR-TRE-e86a56b5-2
0.181

View
COc1cc(OC)cc(N2CCC(NC(=O)c3cncnc3)C2=O)c1

MAR-TRE-c317dd82-14
0.181

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 27 Jun 2020 14:49:17 +0000