Molecule Details

BEN-DND-61647d40-13 View Submission
O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1
3-aminopyridine-like Assayed Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1
MW: 285.07
Fraction sp3: 0.07
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 46.92
cLogP: 3.33
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z19648425
Enamine Extended REAL: s_22____57731____8583794
Mcule: MCULE-7723274012
Mcule Ultimate: SWHLHIOFZDCMKY-UHFFFAOYSA-N
MolPort: MolPort-002-102-944
Activity Data
IC50 (µM) - Fluorescence: 87.1939010151352
Order Status
Ordered: 2021-03-23
Synthesis Location: enamine
Shipped: 2021-03-24

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-13
1.000

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O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-11
1.000

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-12
0.569

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-bfb445d4-1
0.569

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-3b92565d-14
0.569

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-12
0.569

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N#Cc1cncc(NC(=O)Cn2cnc3ccccc32)c1

BEN-DND-61647d40-3
0.545

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O=C(Cn1ncc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-11
0.493

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O=C(Cn1c(=O)[nH]c2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-14
0.456

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Nc1cn(CC(=O)Nc2cccc(Cl)c2)nn1

JAG-UCB-252a2f58-1
0.446

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O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc21

JAN-GHE-5a013bed-2
0.405

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O=C(CCn1cnc2ccccc21)Nc1cccc2ncccc12

TAT-ENA-80bfd3e5-19
0.400

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O=C(Cc1cnc(O)c2ccccc12)Nc1cccc(Cl)c1

MIC-UNK-66895286-5
0.395

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O=C(Cc1cn[nH]c1)Nc1cccc(Cl)c1

MIC-UNK-66895286-2
0.387

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O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)Nc1cccc(Cl)c1

MAR-TRE-3e4e6814-40
0.385

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O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1cccc(Cl)c1

MAR-TRE-d0525fbf-58
0.383

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Cc1cc(O)ncc1CC(=O)Nc1cccc(Cl)c1

MIC-UNK-66895286-4
0.380

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Cc1[nH]ncc1CC(=O)Nc1cccc(Cl)c1

MIC-UNK-66895286-3
0.377

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O=C(Cc1cncc2ccccc12)Nc1cccc(Cl)c1

PET-UNK-8922bd3c-1
0.373

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O=C(Cc1cncc2ccncc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-16
0.373

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Cc1ccncc1CC(=O)Nc1cccc(Cl)c1

EDJ-MED-49816e9b-1
0.372

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Fc1ccc(Cn2cnc3ccccc32)cc1

MAT-POS-162a9720-10
0.370

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Cc1cc2c(N)nc(=O)n(CC(=O)Nc3cccc(Cl)c3)c2s1

JAG-UCB-77729364-1
0.367

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)Nc1cccc(Cl)c1

MAR-TRE-3e4e6814-83
0.364

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O=C(Cc1cncc2cnccc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-15
0.361

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CNc1ccc(N(C(=O)Nn2cnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-8
0.359

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O=C(Cc1cc(Cl)cc(Cl)c1)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-12
0.358

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O=C(Cc1c[nH]c2ncccc12)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-12
0.357

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COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)cc1

MAR-TRE-74c6519b-62
0.356

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O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)Nc1cccnc1

MAR-TRE-3e4e6814-65
0.356

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CCCCN(C(=O)Nn1cnc2ccccc21)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-9
0.352

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O=C(Nn1cnc2ccccc21)C(F)(F)c1cccc(Cl)c1

BAR-COM-0f94fc3d-24
0.349

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Cc1ccc(N(Cc2ccn(C)c2)C(=O)Cn2cnc3ccccc32)cc1

ALP-POS-bad7201a-4
0.348

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COc1cc(Cl)cc(NC(=O)Cn2nnc3ccccc32)c1

MAT-POS-06036648-9
0.344

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CC(CO)(Cn1cnc2ccccc21)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-45
0.341

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COc1ccc(Cl)cc1CC(=O)Nn1cnc2ccccc21

MAT-POS-3b92565d-10
0.337

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O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1

AAR-UNI-c25c2f1e-46
0.333

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O=C(Cn1nnc2ccccc21)NCc1cccc(Cl)c1

MAT-POS-3b92565d-13
0.333

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JAN-GHE-83b26c96-19
0.333

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JOR-UNI-2fc98d0b-7
0.333

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

WAR-XCH-eb7b662f-7
0.333

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-14
0.333

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2cnc3ccccc32)cc1

ALP-POS-8ed8d9ec-7
0.330

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2cnc3ccccc32)cc1

PET-UNK-7374c256-1
0.330

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O=C(NC(Cn1cnc2ccccc21)c1ccc(F)cc1)c1cncnc1

MAR-TRE-92684b97-49
0.330

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Cn1nc(NC(=O)Cc2cccc(Cl)c2)c2ccccc21

NAU-LAT-a5c7d7cb-11
0.326

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NC(=O)NC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-8373f97b-1
0.322

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O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc2c1=O

JAN-GHE-5a013bed-3
0.322

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Nc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

DAR-DIA-23aa0b97-13
0.321

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CCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-3
0.320

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COc1cc(Cl)cc(CC(=O)Nn2cnc3ccccc32)c1

MAT-POS-3b92565d-11
0.319

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccc2c1

ALP-POS-3b848b35-3
0.318

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O=C(Cc1cccc(Cl)c1)Nn1nnc2ccccc21

MAT-POS-bfb445d4-2
0.318

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CN(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc21

EDJ-MED-06d94977-2
0.315

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C=CS(=O)(=O)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-5a552082-1
0.314

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O=C(Cc1cccc(Cl)c1)Nc1ncnc2ccccc12

JIN-POS-6dc588a4-7
0.314

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O=C(Cc1cccc(Cl)c1)Nc1ncn2ccccc12

EDJ-MED-50fe53e8-3
0.314

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C=C(C(=O)Nc1cccc(Cl)c1)c1cccnc1

BEN-DND-61647d40-20
0.312

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C[S+]([O-])CC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-8373f97b-3
0.312

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O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-3e4e6814-61
0.311

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O=C(CCc1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-2
0.310

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O=c1c(Nc2cccc(Cl)c2)c(-n2nnc3ccccc32)c1=O

DAR-DIA-2964957d-5
0.310

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

JAN-LUN-3e0f9c09-1
0.310

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

JAN-LUN-8953ce76-6
0.310

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O=C(Nc1cccc(Cl)c1)Nc1ncnc2[nH]ncc12

JAG-UCB-cedd89ab-6
0.310

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COc1ccc(C(Cc2cccc(Cl)c2)C(=O)Nn2cnc3ccccc32)cc1

ALP-POS-8ed8d9ec-3
0.310

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CCNc1ccc(F)c(Cc2cc(NCC(=O)Nc3cccc(Cl)c3)ccc2Cl)n1

BEN-VAN-ed886787-18
0.310

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-12
0.309

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

JAG-UCB-cedd89ab-8
0.309

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CCNC(=O)CC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-10ba69b4-2
0.309

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O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)Nc1cccnc1

MAR-TRE-3e4e6814-66
0.308

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O=C(Nc1cccc(O)c1)c1ccc2ncn(CCCN3C(=O)c4ccccc4C3=O)c2c1

MIZ-UNK-e844285e-1
0.307

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Cc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1

JAG-UCB-ef2c0e8e-3
0.307

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(Cl)c1

TRY-UNI-9f475305-11
0.306

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CC(C)NC(=O)CC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-10ba69b4-3
0.305

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O=C1CC(C(=O)NCCCn2cnc3ccccc32)c2ccc(F)cc2N1

TAT-ENA-80bfd3e5-12
0.305

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O=C(Nc1cncc2ccccc12)C1(Cn2cnc3ccccc32)CCOc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-1
0.304

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O=C(Cn1nnc2ccccc21)Nc1cc(Cl)cc(OC2CC(=O)N2)c1

DAR-DIA-667e571f-1
0.304

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COc1cc(Cl)cc(OC(=O)Nn2cnc3ccccc32)c1

JAN-GHE-f4ca5a00-7
0.303

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O=c1c(Nc2cccc(Cl)c2)c(Nn2nnc3ccccc32)c1=O

DAR-DIA-2964957d-7
0.303

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O=C(CCl)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-6388eba6-1
0.302

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CNc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-5
0.302

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O=C(CC1(CC(=O)NC2CC2)C(=O)Nc2ccccc21)Nc1cccc(Cl)c1

MIC-UNK-10ba69b4-1
0.302

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O=C(Nc1cccc(Cl)c1)[C@@]1(c2cccnc2)CO1

BEN-DND-61647d40-19
0.301

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O=C(Nc1cncc2ccccc12)C1(Cn2cnc3ccccc32)CCNc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-6
0.299

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Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)CCn1c(=O)n(C)c2ccccc21

SER-UNI-985a0e14-3
0.299

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O=C1O[C@@H](N2C(=O)CC[C@H]2C(=O)Nc2cccc(Cl)c2)c2ccccc21

FAR-UNI-736b943a-7
0.299

View
O=C1OC(N2C(=O)CC[C@H]2C(=O)Nc2cccc(Cl)c2)c2ccccc21

AAR-POS-fca48359-9
0.299

View
O=C(Nc1cccc(Cl)c1)Nc1nccc2[nH]ncc12

JAG-UCB-cedd89ab-7
0.299

View
O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

VLA-UNK-4cf5aa07-1
0.298

View
O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

PET-UNK-158bee2a-1
0.298

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Cc1c(N)cncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-9
0.298

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O=C1CC[C@@H](C(=O)Nc2cccc(Cl)c2)CN1

JAG-UCB-ef2c0e8e-10
0.296

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C=CC(=O)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-2dd971ce-1
0.295

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O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1Cl

MAR-TRE-3e4e6814-41
0.293

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Cn1c(=O)c2c(ncn2CC(=O)Nc2cccnc2)n(C)c1=O

MAR-TRE-9c797165-60
0.292

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O=C(Cc1cccc(Cl)c1)Nc1c(O)cnc2ccccc12

JIN-POS-6dc588a4-21
0.292

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CC(=O)c1cn(CC(=O)Nc2cccnc2)c2ccccc12

KEI-TRE-d5e2018a-74
0.292

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O=C(Cn1cnc2ccc(Cl)cc2c1=O)Nc1cccnc1Cl

MAR-TRE-67513f76-54
0.290

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N#Cc1cncc(NC(=O)Cn2nnc3ccccc32)c1

BEN-DND-61647d40-2
0.290

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Discussion:

Contributor: Benjamin Perry, DNDi - Mon, 11 May 2020 16:24:27 +0000