Molecule Details

BAR-COM-0f94fc3d-55 View Submission
Cc1c(C(=O)NC(CC(=O)O)c2cccc(Cl)c2)cnc2ccccc12
Molecular Properties
SMILES:
Cc1c(C(=O)NC(CC(=O)O)c2cccc(Cl)c2)cnc2ccccc12
MW: 368.09
Fraction sp3: 0.15
HBA: 3
HBD: 2
Rotatable Bonds: 5
TPSA: 79.29
cLogP: 4.14
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z1870012350
Enamine Extended REAL: s_188690____13439702____9350162
MolPort: MolPort-047-555-054
Order Status
Ordered: 2020-05-30
Synthesis Location: enamine
Shipped: 2020-06-30

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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Cc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-86
0.368

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O=C(O)CCC(NC(=O)c1cncnc1)c1cccc(Cl)c1

MAR-TRE-66ac689e-92
0.367

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

JIN-POS-6dc588a4-21
0.359

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O=C(CCl)NC(CO)c1cccc(Cl)c1

DAV-CRI-3edb475e-4
0.342

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

DAV-CRI-3edb475e-5
0.333

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O=C(O)CC(NC(=O)c1cncnc1)c1cccc(O)c1

MAR-TRE-66ac689e-41
0.330

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CC(=O)NC(CNS(C)(=O)=O)c1cccc(Cl)c1

WIL-LEE-1f71e281-7
0.329

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COc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-97
0.326

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CS(=O)(=O)NCC(NC(=O)CCl)c1cccc(Cl)c1

JOK-SYG-a0b0bf84-1
0.318

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CC(=O)NC(c1cccc(Cl)c1)c1nnc(C)s1

WIL-LEE-1f71e281-3
0.318

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CCCCN(C(=O)Nn1cnc2ccccc2c1=O)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-10
0.314

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

AAR-POS-0daf6b7e-10
0.309

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CC(=O)NC(CCC(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1

DAV-CRI-25b90884-1
0.309

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O=C(Cc1cccc(Cl)c1)Nc1ncnc2ccccc12

JIN-POS-6dc588a4-7
0.309

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CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1

MAR-TRE-fffca54f-1
0.306

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

JAN-GHE-5a013bed-3
0.302

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O=C(NC(c1cccc(Cl)c1)c1ccccn1)c1cncnc1

MAR-TRE-92684b97-16
0.299

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CC(=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-cf4b0d25-4
0.297

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COC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

VLA-UNK-9a7dc93f-7
0.293

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Cc1ccncc1NC(=O)c1cncc(NC(=O)C(C)c2cccc(Cl)c2)c1C

MAK-UNK-f203cb68-22
0.292

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O=C(NC(C(=O)O)c1cccc(Cl)c1)c1cncnc1

MAR-TRE-8190bb11-59
0.292

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CN(C(=O)Cc1cccc(Cl)c1)c1c(C#N)ncc2ccccc12

JOH-UNI-ee5ed7c8-9
0.291

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CN(C(=O)Cc1cccc(Cl)c1)c1c(C#N)ncc2ccccc12

JOH-UNI-3fc3434e-9
0.291

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O=C(Cc1cccc(Cl)c1)Nc1onc2ccccc12

VLA-UNK-4cf5aa07-2
0.290

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Cc1ccncc1NC(=O)CC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAK-UNK-f203cb68-3
0.290

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Cc1ccncc1NC(=O)C(C(=O)c1cc(=O)[nH]c2ccccc12)c1cccc(Cl)c1

ALP-POS-ddb41b15-1
0.289

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Cc1ccncc1NC(=O)C(CO)c1cccc(Cl)c1

EDG-MED-0da5ad92-5
0.287

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CC(=O)N1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-5a93dd5f-10
0.286

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COc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-23
0.286

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Cc1ccncc1NC(=O)C(c1ccccc1)c1cccc(Cl)c1

SAM-UNK-2684b532-1
0.286

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CC(=O)N1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

NAU-LAT-a5c7d7cb-2
0.286

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CC(=O)N1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

NIR-THE-590dedc7-1
0.286

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CC(=O)N1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-6ab519a7-1
0.286

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COc1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1OC

MAR-TRE-a9136c7b-49
0.284

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccc2c1

ALP-POS-3b848b35-3
0.284

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Cc1c(N)cncc1NC(=O)C(C)c1cccc(Cl)c1

TRY-UNI-714a760b-15
0.284

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CC(CNCCCO)C(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

MAK-UNK-c749d764-6
0.282

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CC(CNCCCO)C(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

MAK-UNK-ffc90da7-1
0.282

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COc1cccc(C(NC(=O)Cc2cccc(Cl)c2)c2nc3ccccc3[nH]2)c1

ALP-POS-ddb41b15-9
0.282

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O=C(Cc1cncc2ccccc12)NCc1cccc(Cl)c1

DAR-DIA-6a49afbe-1
0.281

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Cc1c(O)c(=O)ccn1CC(=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-ee07cf00-7
0.281

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O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

VLA-UNK-4cf5aa07-1
0.280

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O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

PET-UNK-158bee2a-1
0.280

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N#CCC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

JOH-UNI-3fc3434e-6
0.279

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N#CCC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

JOH-UNI-ee5ed7c8-6
0.279

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COC(=O)C(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAT-POS-1e5f28a7-1
0.278

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O=C(Cc1cccc(Cl)c1)Nc1cnnc2ccccc12

MAT-POS-f7918075-6
0.278

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O=C(Cc1cccc(Cl)c1)Nc1cnnc2ccccc12

EDJ-MED-50fe53e8-2
0.278

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O=C(Cn1cnc(C(F)(F)F)n1)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-ee07cf00-10
0.277

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Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

TRY-UNI-714a760b-18
0.277

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Cc1ccncc1NC(=O)[C@H](C)c1cccc(Cl)c1

JAN-GHE-83b26c96-4
0.277

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Cc1ccncc1NC(=O)[C@H](C)c1cccc(Cl)c1

TRY-UNI-2eddb1ff-5
0.277

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Cc1ccncc1NC(=O)[C@@H](C)c1cccc(Cl)c1

JAN-GHE-83b26c96-5
0.277

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Cc1cccc(C(CCO)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-85
0.277

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Cc1ccncc1NC(=O)[C@@H](C)c1cccc(Cl)c1

TRY-UNI-2eddb1ff-4
0.277

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CN(C)C(=O)COCC(=O)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-cf4b0d25-5
0.276

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O=C(Cc1cccc(Cl)c1)Nc1cnc(C(F)F)c2ccccc12

JOH-UNI-6fede743-1
0.276

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N#Cc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-24
0.276

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CNC(COC(C)C)C(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

MAK-UNK-ffc90da7-7
0.275

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COC(=O)[C@H]1CC[C@@H](CNC(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)O1

MAT-POS-d8472c4f-2
0.275

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CNC(=O)CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-11
0.275

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CC(=O)NC(c1cccc(Cl)c1)N1CCOCC1

WIL-LEE-1f71e281-4
0.275

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CCC(C(=O)Nc1cnncc1C)c1cccc(Cl)c1

JAN-GHE-83b26c96-1
0.274

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Cc1ccncc1NC(=O)C(c1cccc(Cl)c1)C(C)C

JAN-GHE-83b26c96-9
0.274

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CNc1ccc(N(C(=O)Nn2cnc3ccccc3c2=O)c2cccc(Cl)c2)cc1

MAT-POS-06036648-7
0.274

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Cc1ccnc(CNC(=O)NC(c2cccc(F)c2)c2cccc(Cl)c2)c1

BAR-COM-0f94fc3d-56
0.274

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CC(=O)Nc1cnccc1CC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAK-UNK-f203cb68-1
0.274

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CN(C)C1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-5a93dd5f-8
0.273

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CCCC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

JAN-GHE-83b26c96-8
0.273

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O=C(Nc1cncc2ccccc12)C(CCc1ccc(F)cc1)c1cccc(Cl)c1

MIC-UNK-c66144cb-2
0.273

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NC(=O)c1ccc(OCC(=O)NC(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

EDJ-MED-ee07cf00-12
0.271

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Cc1ccncc1NC(=O)c1cc(C)c(NC(=O)C(C)c2cccc(Cl)c2)cn1

MAK-UNK-f203cb68-21
0.271

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Cc1ncncc1NC(=O)C(c1cccc(Cl)c1)C(C)C

JAN-GHE-83b26c96-7
0.271

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O=C(Cn1nnc(-c2ccccc2)n1)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-ee07cf00-9
0.270

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-3fc3434e-8
0.270

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N#Cc1ncc2ccccc2c1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-ee5ed7c8-8
0.270

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

MAR-TRE-9d18ae8c-59
0.270

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Cc1nnc(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)s1

SAM-UNK-2684b532-3
0.269

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Cc1nnc(C(C(=O)Nc2cnccc2C)c2cccc(Cl)c2)s1

TRY-UNI-9f475305-3
0.269

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CC(=O)Nc1ccc(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-1
0.269

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Cc1ccncc1NC(=O)C(c1cccc(Cl)c1)N(C)C

JAN-GHE-83b26c96-10
0.268

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CC(=O)Nc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

JAN-GHE-83b26c96-2
0.268

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O=C(NCc1cccc(Cl)c1)c1cncc2ccccc12

ALP-POS-76eab5ce-2
0.268

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

MIC-UNK-66895286-5
0.268

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CC(=O)NC(C(=O)NC(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1

DAV-CRI-25b90884-4
0.267

View
O=C(Nc1cnccc1Cl)C(C(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1

RYA-UNI-9b5114df-1
0.267

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Cc1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1

MAR-TRE-92684b97-56
0.267

View
CCCCC(C(=O)Nn1nncc1C1CC1)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-20
0.267

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CN(C)c1ccc(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-4
0.266

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Cc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1C

MAR-TRE-9d18ae8c-97
0.266

View
CC(C(=O)Nc1cnccc1Cl)c1cccc(Cl)c1

SAM-UNK-2684b532-7
0.266

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Cn1ncc2c(=O)n(CC(=O)NC(C(=O)Nc3cncc4ccccc34)c3cccc(Cl)c3)cnc21

EDJ-MED-ee07cf00-3
0.266

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CC(=O)N(C)C1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-5a93dd5f-6
0.265

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CC(=O)NC1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)CC1

MIC-UNK-5a93dd5f-4
0.265

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CN(C)C1CCN(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)C1

MIC-UNK-5a93dd5f-9
0.265

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Cc1ncc(NC(=O)Cc2cccc(Cl)c2)n1-c1ccccc1

BEN-DND-1e24cf73-3
0.265

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Cn1c(C(NC(=O)Cc2cc3ccccc3[nH]2)c2cccc(Cl)c2)nc2ccccc21

ALP-POS-ddb41b15-8
0.265

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CN(C)C(=O)[C@H]1CC[C@@H](C(=O)N(C)[C@@H](C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)O1

PET-UNK-1320d94d-21
0.265

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CN(C)C(=O)[C@H]1CC[C@@H](C(=O)N(C)[C@H](C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)O1

PET-UNK-1320d94d-22
0.265

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COc1cccc(CC(NC(=O)c2cncnc2)c2ccccc2)c1

MAR-TRE-9d18ae8c-24
0.265

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Discussion:

Contributor: Bart Lenselink, CompChemist - Sat, 16 May 2020 13:14:00 +0000