Molecule Details

JUA-UNI-bc099708-2 View Submission
C=CC(=O)NCc1ccc(C(=O)NCc2cc(C)cc3c(C)c(C)[nH]c23)cc1
Molecular Properties
SMILES:
C=CC(=O)NCc1ccc(C(=O)NCc2cc(C)cc3c(C)c(C)[nH]c23)cc1
MW: 375.472
Fraction sp3: 0.22
HBA: 2
HBD: 3
Rotatable Bonds: 6
TPSA: 73.99
cLogP: 3.82536
Covalent Warhead: ✔️
Covalent Fragment: ✔️
Source
Enamine REAL: Z970632906
MolPort: MolPort-047-464-892
Activity Data
IC50 (µM) - Fluorescence: 99.5
IC50 (µM) - RapidFire: 99.0
Order Status
Shipped: 2020-09-01

CC(NC(=O)CCl)c1cccc(Cl)c1

AAR-POS-0daf6b7e-10

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C=CC(=O)NCc1ccc(C(=O)N[C@H](CO)c2ccc(Br)c(F)c2)cc1

JUA-UNI-bc099708-4
0.337

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C=CC(=O)NCc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1

SAD-SAT-2ceae68f-3
0.327

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C=CC(=O)NCc1ccc(C(C)NC(=O)OC(C)(C)C)cc1

VIJ-CYC-1a381570-10
0.322

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C=CC(=O)NCc1ccc(C(=O)N2CCN(Cc3cc(F)ccc3OC)CC2)cc1

SAD-SAT-f0a2747f-8
0.308

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CS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-24
0.284

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C=CC(=O)NCc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-4
0.284

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C=CC(=O)N1CCN(CC)c2cc(C(=O)NCc3ccc(OC)cc3)ccc21

DAV-IMP-59dd6621-24
0.280

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C=CC(=O)NCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(N)=O)o3)CC2)cc1

SAD-SAT-f0a2747f-1
0.274

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C=CC(=O)NCc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1

SAD-SAT-f0a2747f-2
0.270

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Cc1cc(CNC(=O)c2cncnc2)ccc1S(C)(=O)=O

MAR-TRE-92684b97-11
0.266

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CC(C)(O)c1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-85
0.256

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CCNC(=O)c1ccc(CNc2ccc(C(=O)NC)cc2)cc1

JON-UNI-4b544d07-6
0.256

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C=CC(=O)NCc1ccccc1S(=O)(=O)NC(C)(C)C

JUA-UNI-a9dfaed1-2
0.253

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CNC(=O)c1ccc(CNC(=O)NCc2ccc(NC(C)C)cc2)cc1

AAR-UNI-c25c2f1e-27
0.253

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Cc1c(CNC(=O)c2cncnc2)oc2ccc(C(=O)O)cc12

MAR-TRE-92684b97-64
0.248

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C=CC(=O)NCc1ccccc1S(=O)(=O)NC

JUA-UNI-a9dfaed1-3
0.247

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O=C(O)Cc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-92684b97-78
0.247

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CNC(=O)c1ccc(CNC(=O)NCCc2c[nH]c3ccccc23)cc1

AAR-UNI-c25c2f1e-73
0.245

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CN(c1ccc(CNC(=O)c2cncnc2)cc1)S(C)(=O)=O

MAR-TRE-799db12b-35
0.245

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NC(N)c1ccc(C(=O)NCc2ccc(C(=O)O)cc2)c(O)c1

RHY-UNK-4b26e9be-1
0.242

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Cc1ccc(C(=O)Nc2cccc(CNC(=O)c3cncnc3)c2)cc1

MAR-TRE-9d18ae8c-11
0.240

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O=C(NCc1cc(=O)[nH]c2ccccc12)c1cncnc1

MAR-TRE-92684b97-53
0.240

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COc1ccc(CNC(=O)CNC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-84
0.240

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CS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1Cl

MAR-TRE-66ac689e-12
0.237

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CCS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-13
0.237

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C=CC(=O)N1CCCc2cc(C(=O)NCc3ccccc3)ccc21

DAV-IMP-59dd6621-27
0.234

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O=C(CC1NC(=O)c2ccccc21)NCc1ccc(C(=O)NC2CC2)cc1

COM-UCB-1ef4e90e-7
0.234

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COc1cc(CNC(=O)c2cncnc2)c2ccccc2n1

MAR-TRE-4f781e27-83
0.233

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CNS(=O)(=O)Cc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-4f781e27-99
0.232

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O=C(NCc1ccc(CN2C(=O)CNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-20
0.230

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COc1cccc(CNC(=O)c2ccc(NC(=O)N3CCSc4ncccc43)cc2)c1

MAR-TRE-b77b7921-47
0.230

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O=C(NCc1ccc(S(=O)(=O)CCO)cc1)c1cncnc1

MAR-TRE-8190bb11-50
0.229

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCc1ccc(Cl)cc1)c1cccnc1

NIM-NMI-8bb27a2b-13
0.227

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Cc1cccc(C(=O)NCCNC(=O)Cc2c[nH]c3ccccc23)c1

AAR-UNI-c25c2f1e-29
0.226

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C=CC(=O)NCc1ccnc(N2CCOC(C)C2)c1

AHN-SAT-02ef6d10-8
0.226

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CS(=O)(=O)c1cc(CNC(=O)c2cncnc2)ccn1

MAR-TRE-be9ff7d2-17
0.224

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Cc1ccc(CNC(=O)c2ccccc2NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-83
0.223

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O=C(CCC1CCNCC1)NCc1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-f6f5f473-58
0.223

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CCC(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-30
0.221

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O=C(O)c1ccc(F)c(CNC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-42
0.221

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O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccc(C(=O)O)cc1

MAR-TRE-fd17a9b8-91
0.221

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CS(=O)(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-73
0.220

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C=CC(=O)NCc1cc2ccccc2cn1

LON-WEI-af038623-2
0.220

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O=C(C[C@@H]1COCCN1)NCc1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-4b834d9a-24
0.219

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C[C@@H]1OCCN[C@@H]1C(=O)NCc1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-4b834d9a-71
0.219

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O=C1CC(Oc2cccc(C(=O)NCc3cncnc3)c2)N1

RAL-MED-2de63afb-5
0.219

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O=C(O)CCCc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-89
0.219

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CCCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-53
0.218

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O=C(NCc1coc2ccc(F)cc12)c1cncnc1

MAR-TRE-e82e6c98-91
0.218

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Cc1nc(-c2cccc(CNC(=O)c3cncnc3)c2)cs1

MAR-TRE-8190bb11-31
0.217

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CCC[C@@H](N)C(=O)NCc1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-04c86cea-90
0.217

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Cc1cccc(NC(=O)Nc2cccc(CNC(=O)c3cncnc3)c2)c1

MAR-TRE-9d18ae8c-43
0.217

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(C)cc12

HAN-NEW-5f56c3bc-2
0.216

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O=C(NCc1ccc(CN2CCCC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-21
0.216

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CC(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-16
0.216

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NC1(C(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)CCOCC1

MAR-TRE-4b834d9a-57
0.215

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C=CC(=O)NCCC(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1

JUA-UNI-a9dfaed1-5
0.214

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccc(F)cc1)c1cccnc1

LON-WEI-adc59df6-23
0.214

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O=C(NCc1ccc(CN2CCC(O)C2)cc1)c1cncnc1

MAR-TRE-799db12b-52
0.214

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O=C(NCc1ccc2c(c1)COCC2)c1cncnc1

MAR-TRE-4f781e27-88
0.214

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O=C(NCc1cc(C2OCCO2)ccc1F)c1cncnc1

MAR-TRE-799db12b-7
0.214

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C=CC(=O)NCCc1ccc(S(N)(=O)=O)cc1

SAD-SAT-1f400d17-7
0.213

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O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1

AAR-UNI-c25c2f1e-65
0.212

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COc1ccc(C(=O)NCC(N)=O)cc1

MAT-POS-162a9720-11
0.212

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C=CC(=O)NC(C(=O)NCc1ccc(Br)cc1)c1cccnc1

NIM-UNI-bb9030bf-3
0.212

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CC(C)CC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-54
0.212

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Cn1cc(C(=O)NCC(=O)NCc2ccc(-c3ccccc3)cc2)cn1

AAR-UNI-c25c2f1e-70
0.212

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Cc1ccc(CNC(=O)c2cncnc2)c(-n2cncn2)n1

MAR-TRE-a9136c7b-100
0.212

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O=C(NCc1cccc(NC(=O)c2ccncc2)c1)c1cncnc1

MAR-TRE-799db12b-2
0.212

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C=CC(=O)NCCc1c[nH]c2c(NCc3ccc4[nH]cnc4c3)cc(F)cc12

ANT-OPE-b90194ad-1
0.211

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O=C(NCc1cc(O)ccc1Cl)c1cncnc1

MAR-TRE-be9ff7d2-90
0.211

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCc1ccccc1)c1cccnc1

NIM-NMI-8bb27a2b-10
0.210

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O=C(NCc1ccccc1Cn1cncn1)c1cncnc1

MAR-TRE-8190bb11-82
0.210

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CC(C)n1cc(CNC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-e82e6c98-12
0.210

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C=CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1

SAD-SAT-2ceae68f-9
0.210

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O=C(NCc1ccc(CN2CCNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-26
0.210

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Cc1nc(-c2cccc(CNC(=O)c3cncnc3)c2)n[nH]1

MAR-TRE-8190bb11-80
0.210

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CN(C)Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-26
0.209

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

SAD-SAT-65574d3f-2
0.209

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

MAR-TRE-6a44bbf2-73
0.209

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O=C(NCc1cc(Cl)cc(Cl)c1O)c1cncnc1

MAR-TRE-e82e6c98-57
0.208

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O=C(NCc1cn(C2CC2)c(=O)[nH]c1=O)c1cncnc1

MAR-TRE-e82e6c98-35
0.208

View
C=CC(=O)n1cc(CNC(=O)c2cccnc2)cn1

MAK-UNK-10dfa458-36
0.208

View
CCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-37
0.208

View
O=C(NCc1cccc(NC(=O)c2ccc(F)cc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-7
0.208

View
Cc1cc(N2CCNC(=O)C2)ccc1CNC(=O)c1cncnc1

MAR-TRE-8190bb11-27
0.207

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C=CC(=O)Nc1cc(C(=O)NC[C@H](Cc2ccccc2)c2ccccn2)ccc1O

JUA-UNI-bc099708-5
0.207

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O=C1Cc2cc(CNC(=O)c3cncnc3)ccc2N1

MAR-TRE-4f781e27-92
0.206

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CC(C)(C)OCc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-44
0.206

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CN(C)C/C=C/C(=O)NCc1c[nH]c2ccccc12

ANT-OPE-ab37bd51-2
0.206

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C=CC(=O)NC(C(=O)NCc1ccc(C(F)(F)F)cc1)c1cccnc1

NIM-UNI-bb9030bf-2
0.206

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Cn1ccnc1-c1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-8
0.206

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N[C@@H](C(=O)NCc1ccc(C(=O)Nc2cccnc2)cc1)C1CCOCC1

MAR-TRE-4b834d9a-92
0.205

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccc(Cl)cc1)c1cccnc1

LON-WEI-adc59df6-20
0.205

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C=CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCN(C)C

JUA-UNI-a9dfaed1-6
0.204

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Cc1ccc2nnc(CNC(=O)c3cncnc3)n2c1

MAR-TRE-8190bb11-73
0.204

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O=C(NCc1nsc2ccc(Cl)cc12)c1cncnc1

MAR-TRE-8190bb11-88
0.204

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CC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)NCc1ccc(Cl)cc1

NIC-BIO-7d400292-2
0.204

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O=C(O)c1ccc(-c2cccc(CNC(=O)c3cncnc3)c2)cc1

MAR-TRE-9d18ae8c-6
0.204

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CN(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-27
0.204

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Discussion:

Contributor: Juan Salamanca Viloria, Universidad de Barcelona in collaboration with the Medicinal Chemistry Research Group, RCNS, Budapest - Fri, 03 Apr 2020 06:42:48 +0000