Molecule Details

JAG-UCB-c61058a9-42 View Submission
CCc1nocc1NC(=O)[C@H]1COc2cc(F)ccc2C1
Molecular Properties
SMILES:
CCc1nocc1NC(=O)[C@H]1COc2cc(F)ccc2C1
MW: 290.11
Fraction sp3: 0.33
HBA: 4
HBD: 1
Rotatable Bonds: 3
TPSA: 64.36
cLogP: 2.57
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Nc1cnnn1C1CC1)[C@H]1COc2cc(F)ccc2C1

JAG-UCB-c61058a9-13
0.512

View
CCn1cnnc1NC(=O)[C@H]1COc2cc(Cl)ccc2C1

JAG-UCB-c61058a9-4
0.375

View
O=C(Nc1ccnc2ccncc12)C1COc2ccc(F)cc2C1

UNK-UNK-2ede4078-5
0.347

View
CCN1CCN(c2ccccc2NC(=O)C2COc3ccc(Cl)cc3C2)CC1

UNK-UNK-2ede4078-27
0.327

View
O=C(Nc1cncc2ccccc12)[C@@H]1COc2ccc(Cl)cc2C1

EDJ-MED-e4b030d8-12
0.301

View
O=C(Nc1cncc2ccccc12)[C@H]1COc2ccc(Cl)cc2C1

MAT-POS-8e4737f4-2
0.301

View
O=C(Nc1cccc2cccnc12)C1COc2ccc(Cl)cc2C1

UNK-UNK-2ede4078-26
0.291

View
O=C(Nc1ccc(F)cc1O)c1conc1CCl

MAR-TRE-a78003aa-90
0.289

View
CC(=O)Nc1ccncc1NC(=O)C1Cc2ccc(F)cc21

BAR-COM-0f94fc3d-59
0.278

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NS(=O)(=O)c1ccc2c(c1)CC(C(=O)Nc1cccnc1)CO2

MAR-TRE-2fd8122f-59
0.275

View
O=C(Nc1cc(F)ccc1O)c1conc1CCl

MAR-TRE-a78003aa-39
0.272

View
COc1ccc2c(c1)CC(C(=O)Nc1cnc3ccccc3c1)CO2

UNK-UNK-2ede4078-100
0.271

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1COc2ccc(Cl)cc21

MAR-UCB-6ab2ec87-5
0.269

View
O=C(O)c1cc(F)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-26
0.269

View
O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc2C1

NAU-LAT-8502cac5-3
0.265

View
O=C(Nc1cncc2ccc(F)cc12)C1COc2ccc(F)cc21

ALF-EVA-ced740bd-3
0.265

View
CC(C)n1ncc2cc(NC(=O)C3COc4ccc(Cl)cc4C3)cnc21

UNK-UNK-2ede4078-71
0.264

View
O=C(c1ncoc1C1CC1)N1CCOc2cc(F)ccc2C1

JAG-UCB-c61058a9-10
0.255

View
O=C(Nc1cc(F)c(F)cc1O)c1conc1CCl

MAR-TRE-a78003aa-21
0.253

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)ccc21

RAL-THA-05e671eb-13
0.252

View
CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-841e0cf0-6
0.250

View
CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-670ad2ee-7
0.250

View
CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-670ad2ee-8
0.250

View
O=C(Nc1cncc2ccccc12)C1COc2ccc(F)cc21

ALF-EVA-ced740bd-4
0.250

View
C[C@H]1COc2cc(F)c(F)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

ROB-UNI-8bf7c232-1
0.248

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CSc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1

MAR-TRE-a78003aa-53
0.247

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O=C(Nc1cc(F)cc(F)c1O)c1conc1CCl

MAR-TRE-a78003aa-25
0.245

View
COc1cccc(NC(=O)c2conc2CCl)c1O

MAR-TRE-a78003aa-87
0.237

View
COc1ccc(OC)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-9
0.237

View
Cc1ccc(NC(=O)c2conc2CCl)c(O)c1

MAR-TRE-a78003aa-95
0.234

View
CN(C)C(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-009f762b-5
0.233

View
Cc1nc(CN2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccc(F)cc34)C2)c[nH]1

EDJ-MED-009f762b-4
0.232

View
Cc1nc(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)c[nH]1

MAT-POS-61f37a1a-13
0.232

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O=C(CCl)c1c(O)c(C(=O)C2COc3cc(O)c(F)cc3C2)n2ccccc12

AMY-UNI-7a9b5e6e-1
0.230

View
O=C(Nc1cc(F)cc(Cl)c1O)c1conc1CCl

MAR-TRE-a78003aa-31
0.229

View
O=C(Nc1cccc(F)c1C(=O)O)c1conc1CCl

MAR-TRE-a78003aa-50
0.229

View
Cc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1

MAR-TRE-a78003aa-42
0.229

View
O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2ccc(Cl)cc21

EDG-MED-5d232de5-2
0.227

View
O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-696356e4-1
0.227

View
O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-7
0.227

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCOc2ccc(Cl)cc21

EDG-MED-5d232de5-1
0.227

View
O=C(Nc1cc(F)cc(Br)c1O)c1conc1CCl

MAR-TRE-a78003aa-38
0.227

View
COc1ccc(O)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-5
0.227

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1

PET-UNK-03fd2068-3
0.226

View
COc1ccc(NC(=O)c2conc2CCl)c(OC)c1

MAR-TRE-a78003aa-45
0.224

View
COC(=O)c1cc(Cl)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-81
0.224

View
CCC[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

EDJ-MED-e4b030d8-6
0.224

View
Cn1ccc(CN2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccc(F)cc34)C2)n1

EDJ-MED-009f762b-1
0.224

View
Cn1ccc(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)n1

MAT-POS-24589f88-16
0.224

View
O=C(Nc1ccc(Cl)cc1O)c1conc1CCl

MAR-TRE-a78003aa-47
0.223

View
CCOC(CCNC(=O)c1conc1CCl)OCC

MAR-TRE-a78003aa-41
0.223

View
CCNc1ccc(F)cc1CN1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-10
0.223

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

EDJ-MED-611d11e7-6
0.223

View
O=C(Nc1cncc2ccc(F)cc12)C1CCOc2cc(F)c(Cl)cc21

MAT-POS-96f51285-5
0.223

View
O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-ec6d90b7-7
0.223

View
O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)C1COc2ccc(Cl)cc2C1

UNK-UNK-2ede4078-65
0.223

View
CCN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

MAR-TRE-7f7bb9f0-86
0.221

View
CC1C(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C(=O)N1CC(=O)NC1COC1

EDG-MED-ee636701-4
0.220

View
O=C(Nc1cncc2ccc(F)cc12)C1CN(S(=O)(=O)C2CC2)Cc2ccc(Cl)cc21

EDJ-MED-841e0cf0-5
0.220

View
CNS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-841e0cf0-7
0.220

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CN(S(=O)(=O)C2CC2)Cc2ccc(Cl)cc21

EDJ-MED-670ad2ee-6
0.220

View
CNS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-670ad2ee-9
0.220

View
CNS(=O)(=O)N1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-670ad2ee-10
0.220

View
CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cnoc23)C1

PET-UNK-b1ef24dc-29
0.220

View
O=C(Nc1cncc2ccc(F)cc12)[C@H]1CN(S(=O)(=O)C2CC2)Cc2ccc(Cl)cc21

EDJ-MED-670ad2ee-5
0.220

View
N#CCN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1

PET-UNK-162c14b2-2
0.220

View
O=C(Nc1ccc(F)nc1)C1CCN(C(=O)CC2CCOc3cc(Cl)c(Cl)cc32)C1

JUL-TUD-06b2044f-105
0.220

View
Cc1cc2c(cc1C)[C@H](C(=O)Nc1cncnc1-n1cccn1)CO2

JAG-UCB-a3ef7265-24
0.220

View
N#CCNC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1

MAR-TRE-0fda4e82-16
0.220

View
CNC(=O)[C@H](CO)N1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2ccccc2C1=O

BEN-DND-f6031113-14
0.220

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O=C(NS(=O)(=O)c1ccc2c(c1)CC(C(=O)O)CO2)c1cncnc1

MAR-TRE-4f781e27-10
0.219

View
NC(=O)c1cccc(NC(=O)NC2COc3ccc(F)cc3C2)c1

WIL-UNI-1faa9b10-36
0.219

View
Cc1nc(CN2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccc(F)cc34)C2)cs1

EDJ-MED-009f762b-2
0.219

View
Cn1cc(CN2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccc(F)cc34)C2)nn1

EDJ-MED-009f762b-3
0.219

View
Cn1cc(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)nn1

MAT-POS-61f37a1a-5
0.219

View
Cc1nc(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)cs1

MAT-POS-24589f88-5
0.219

View
CC(=O)c1cc(Cl)sc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-2
0.219

View
Nc1ccc(O)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-84
0.219

View
CC(=O)c1cc(Cl)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-93
0.219

View
CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3sncc23)C1

PET-UNK-b1ef24dc-32
0.218

View
C[C@H]1COc2c(-c3ccc(F)cc3)cc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-13
0.218

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(F)cc21

RAL-THA-05e671eb-4
0.218

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(F)cc21

ADA-UCB-dc2b944c-7
0.218

View
CN(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

PET-UNK-ff046148-4
0.218

View
O=C(Nc1cc(C2CC2)on1)N[C@@H]1CCOc2ccc(F)cc21

JAG-UCB-c61058a9-43
0.217

View
CCNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-7
0.216

View
O=C(CN1CC(C(=O)Nc2cncc3ccc(F)cc23)c2ccccc2C1=O)NC1COC1

EDG-MED-9fc99cca-1
0.216

View
CC(C)n1ncnc1NC(=O)[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-c61058a9-5
0.216

View
CN(CCC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(F)ccc23)C1

EDJ-MED-ede277f6-1
0.215

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1COc2cc(F)ccc21

ALP-POS-ced8ea4d-33
0.215

View
O=C(Nc1cnnn1C1CC1)N1CCOc2ccc(F)cc2C1

JAG-UCB-c61058a9-24
0.215

View
O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-f7918075-2
0.215

View
O=C(Nc1cncc2ccccc12)[C@@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-1
0.215

View
O=C(Nc1cncc2ccccc12)[C@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-2
0.215

View
O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-bbbbc21a-2
0.215

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O

MAT-POS-e119ab4f-2
0.215

View
CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O

MAT-POS-c7726e07-3
0.215

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O

MAT-POS-c7726e07-4
0.215

View
O=C(Nn1cnc2ccccc2c1=O)C1COc2ccc(Cl)cc2C1

KRI-MAR-d2e3ef86-19
0.214

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)CC1

MAT-POS-81ae2990-3
0.214

View

Discussion:

Contributor: Jag Heer, UCB - Thu, 25 Jun 2020 14:40:08 +0000