Molecule Details

MAR-TRE-9c797165-96 View Submission
O=C(COC(=O)c1ccco1)Nc1cccnc1Cl
Molecular Properties
SMILES:
O=C(COC(=O)c1ccco1)Nc1cccnc1Cl
MW: 280.03
Fraction sp3: 0.08
HBA: 5
HBD: 1
Rotatable Bonds: 4
TPSA: 81.43
cLogP: 2.12
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-6774990711
MolPort: MolPort-004-496-009

2-halo pyridine

α-Halogen substituted N-heterocycles

Filter94_2_halo_pyridine

2-chloropyridine

Ester

2-halopyridine

halo-pyridine,_-diazoles_and_-triazoles

O=C(COC(=O)C1=COCCO1)Nc1cccnc1Cl

MAR-TRE-7f7bb9f0-61
0.577

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CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccnc2Cl)c1

MAR-TRE-3e4e6814-63
0.541

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O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20
0.508

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O=C(Cc1ccccc1)Nc1cccnc1Cl

MAK-UNK-a7b37c5e-3
0.492

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O=C(CC1CCCCC1)Nc1cccnc1Cl

SID-ELM-8b394441-4
0.437

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O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21)Nc1cccnc1Cl

MAR-TRE-4b834d9a-1
0.387

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C=CC(=O)Nc1c(C)cccc1CC(=O)Nc1cccnc1Cl

AGN-NEW-cce853d0-1
0.386

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C=CC(=O)Nc1c(C)ccc(C)c1CC(=O)Nc1cccnc1Cl

AGN-NEW-cce853d0-3
0.386

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O=C(CN1C(=O)NC2(CCOCC2)C1=O)Nc1cccnc1Cl

MAR-TRE-7f7bb9f0-55
0.376

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O=C(Nc1ccccc1)Nc1cccnc1Cl

SID-ELM-8b394441-3
0.371

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O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1cccnc1Cl

MAR-TRE-4b834d9a-29
0.365

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CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1cccnc1Cl)C2=O

MAR-TRE-f6f5f473-30
0.364

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

MAR-TRE-67513f76-54
0.360

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N#Cc1cc(C#N)c(SCC(=O)Nc2cccnc2Cl)nc1N

MAR-TRE-d0525fbf-93
0.360

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O=C(CSc1nnc(-c2ccccc2F)o1)Nc1cccnc1Cl

MAR-TRE-3e4e6814-95
0.356

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O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1Cl

MAR-TRE-3e4e6814-41
0.349

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N#Cc1c(N)nc(SCC(=O)Nc2cccnc2Cl)c(C#N)c1C1CC1

MAR-TRE-74c6519b-44
0.348

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Cn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccc(Br)o1

MAR-TRE-9c797165-27
0.341

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Cc1cc2nc(SCC(=O)Nc3cccnc3Cl)[nH]c(=O)c2[nH]1

MAR-TRE-7f7bb9f0-42
0.323

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C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2cccnc2Cl)C1=O

MAR-TRE-d0525fbf-83
0.323

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CN1CC=C(c2noc(CCC(=O)Nc3cccnc3Cl)n2)CC1

MAR-TRE-9c797165-42
0.320

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Cc1cc2nc(SCC(=O)Nc3cccnc3Cl)n(C(C)C)c(=O)c2[nH]1

MAR-TRE-9c797165-49
0.320

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O=C(Oc1cncc(Cl)c1)c1ccco1

OLE-CAR-5b17bec5-1
0.319

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Cc1cc2nc(SCC(=O)Nc3cccnc3Cl)n(C)c(=O)c2[nH]1

MAR-TRE-7f7bb9f0-23
0.316

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CCn1c(SCC(=O)Nc2cccnc2Cl)nc2cc(C)[nH]c2c1=O

MAR-TRE-7f7bb9f0-48
0.309

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C#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-5
0.309

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N#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-4
0.309

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C=Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-1
0.305

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O=C(Nc1cccnc1Cl)NC1CCOc2ccc(F)cc21

BAR-COM-0f94fc3d-31
0.304

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Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-14
0.304

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Cc1cc2nc(SCC(=O)Nc3cccnc3Cl)n(CC(C)C)c(=O)c2[nH]1

MAR-TRE-67513f76-71
0.300

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CC[C@H](C)n1c(SCC(=O)Nc2cccnc2Cl)nc2cc(C)[nH]c2c1=O

MAR-TRE-9c797165-76
0.294

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COc1ncccc1NC(=O)C(=O)NCc1ccco1

MAR-TRE-67513f76-100
0.279

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CC(=O)N1CCO[C@H](c2cc(CO[C@H](C)Nc3cccnc3Cl)c(F)cc2F)C1

BEN-VAN-77cef4f8-3
0.278

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C#Cc1ncccc1NC(=O)Cc1cccc(C)c1

AGN-NEW-c7b24fe3-6
0.274

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Cc1cccc(CC(=O)Nc2cccnc2C#N)c1

AGN-NEW-c7b24fe3-3
0.274

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C=Cc1ncccc1NC(=O)Cc1cccc(C)c1

AGN-NEW-c7b24fe3-2
0.271

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C=CC(=O)N1CCO[C@H](c2cc(CO[C@H](C)Nc3cccnc3Cl)c(F)cc2F)C1

BEN-VAN-77cef4f8-6
0.270

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CC(=O)N1CCO[C@H](c2ccc(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)C1

BEN-VAN-77cef4f8-1
0.269

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O=C(Cc1cccnc1)Nc1cc(Cl)cnc1O

BEN-DND-61647d40-17
0.268

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CC(=O)N1CCO[C@H](c2cc(F)c(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)C1

BEN-VAN-77cef4f8-2
0.266

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N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-46
0.264

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C=CC(=O)Nc1c(Cl)cccc1CC(=O)Nc1cccnc1C

AGN-NEW-cce853d0-2
0.264

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Cc1ccc(Cn2c(=O)n(CCNC(=O)c3ccco3)c3ncccc32)cc1

MAR-TRE-74c6519b-59
0.263

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Cc1ccncc1NC(=O)COC(=O)c1ccc(S(N)(=O)=O)cc1

PED-UNI-292b67d6-1
0.261

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O=C(CC1CCCCC1)Nc1cccnc1F

SID-ELM-8b394441-2
0.259

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C=CC(=O)N1CCO[C@H](c2ccc(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)C1

BEN-VAN-77cef4f8-4
0.259

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C=CC(=O)N1CCO[C@H](c2cc(F)c(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)C1

BEN-VAN-77cef4f8-5
0.257

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O=C(Cc1cccnc1)Nc1cc(Cl)ccc1O

BEN-DND-61647d40-18
0.256

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O=C(CNC(=O)c1ccco1)NCC(=O)Nc1cccnc1

MAR-TRE-2fd8122f-60
0.256

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O=C(Cn1ccc2ccc(Cl)cc21)Nc1cccnc1F

BAR-COM-0f94fc3d-27
0.256

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Cc1ncccc1NC(=O)C[C@]1(C(=O)Nc2cccnc2C)CCNC1

MAR-TRE-7f7bb9f0-95
0.253

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CC(=O)Nc1ccc(OCC(=O)NCc2ccco2)nc1

MAR-TRE-9c797165-10
0.253

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CC(=O)c1c(OC(=O)c2ccco2)ccc2c(C)cc(=O)oc12

MAT-POS-ea426761-20
0.253

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COC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-8
0.250

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Cn1c(=O)c(=O)n(CC(=O)NCc2ccco2)c2cccnc21

MAR-TRE-7f7bb9f0-17
0.250

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O=C(Cc1ccccc1)Nc1cccnc1CNC(=O)NC1CC1

SIM-DEM-1d7050d3-1
0.250

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccco2)c2cccnc21

MAR-TRE-7f7bb9f0-85
0.250

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O=C(Cc1cccc(Cl)c1)Nc1noc2ncccc12

JIN-POS-6dc588a4-2
0.250

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O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NCc1ccco1

MAR-TRE-4b834d9a-50
0.250

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O=C(Cc1cccnc1Cl)Nc1cccc(OCCc2ccccc2)c1

BAR-COM-4e090d3a-15
0.247

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Cc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=O)O2)cc1

MAR-LAB-ff9967db-39
0.247

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O=C(Cc1cccc(Cl)c1)Nc1cnc2cccnn12

EDJ-MED-6e43a462-7
0.247

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Cc1cc(N)ncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-17
0.247

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Cc1ccncc1NC(=O)Cc1cccc(OCc2cccc(Cl)c2)n1

RIT-AID-a492ba81-1
0.245

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O=C(CC[C@@H]1CCCN1)Nc1cccnc1-n1cncn1

MAR-TRE-7f7bb9f0-96
0.245

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccnc12

MAT-POS-bb423b95-2
0.244

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

ALP-POS-95b75b4d-8
0.244

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

SAM-UNK-2684b532-13
0.244

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CN1CCC(OCC(=O)Nc2cccnc2CNC(=O)NC2CC2)CC1

SIM-DEM-2843056b-5
0.242

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MIC-UNK-08cd9c58-1
0.242

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ncccc12

MAT-POS-f7918075-3
0.242

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COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccco1

MAR-TRE-e86a56b5-73
0.241

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Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccco3)c3cccnc32)cc1

MAR-TRE-74c6519b-92
0.240

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccco1

MAR-TRE-9c797165-23
0.240

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O=C(Cn1c(=O)n(C2CCCC2)c2ncccc21)NCc1ccco1

MAR-TRE-3e4e6814-33
0.240

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O=C(CC[C@H]1CCNC1)Nc1cccnc1-n1cccn1

MAR-TRE-3e4e6814-81
0.239

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Nc1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-16
0.238

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CCn1cc(CC(=O)Nc2cccnc2F)c2ccccc21

BAR-COM-0f94fc3d-57
0.237

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O=C(NCc1cccc(CNC(=O)c2ccco2)c1)c1ccco1

MAR-TRE-fd17a9b8-37
0.236

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

ALP-POS-95b75b4d-5
0.236

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

MAT-POS-bb423b95-4
0.236

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)c(Cl)cc1Cl

MAR-TRE-2fd8122f-86
0.236

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Cc1c(Cl)cccc1NC(=O)COc1ccc(C#N)cc1

MAR-TRE-1c920f6f-91
0.235

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Cc1ccnc(N)c1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-18
0.235

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Cc1ncncc1NC(=O)Cc1cccc(Cl)c1

ABI-SAT-4d06482b-2
0.235

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CCOC(=O)c1c(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)oc2ccccc12

CHO-MSK-6e55470f-17
0.235

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COC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-6
0.235

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Cn1c(=O)c(=O)n(CC(=O)NCCc2ccco2)c2cccnc21

MAR-TRE-67513f76-18
0.234

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1OCO2

EDJ-MED-a364e151-3
0.233

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2occc12

PET-UNK-7f7e354d-7
0.233

View
O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cccnc12

EDJ-MED-c8e7a002-14
0.233

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CCc1cccc(NC(=O)Cn2c(=O)c3cc(C)nn3c3ncccc32)c1

MAR-TRE-b77b7921-90
0.233

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NC(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

ANN-UNI-98d2bf15-3
0.233

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Cc1c(N)cncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-3
0.233

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NC(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-abfda500-5
0.233

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CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NCC2CC2)CC1

SIM-DEM-2843056b-7
0.232

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O=C(CC1CCCCC1)Nc1cccnc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-1
0.232

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N#Cc1ccccc1NC(=O)Cc1cccnc1

ANT-DIA-3c79be55-2
0.232

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O=C(Cc1cccc(Cl)c1)Nc1noc2cccnc12

JIN-POS-6dc588a4-15
0.231

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sun, 28 Jun 2020 16:12:13 +0000