Molecule Details

MAR-TRE-7f7bb9f0-42 View Submission
Cc1cc2nc(SCC(=O)Nc3cccnc3Cl)[nH]c(=O)c2[nH]1
Molecular Properties
SMILES:
Cc1cc2nc(SCC(=O)Nc3cccnc3Cl)[nH]c(=O)c2[nH]1
MW: 349.04
Fraction sp3: 0.14
HBA: 5
HBD: 3
Rotatable Bonds: 4
TPSA: 103.53
cLogP: 2.34
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Mcule: MCULE-3368559546
MolPort: MolPort-019-714-275

2-halo pyridine

α-Halogen substituted N-heterocycles

Filter94_2_halo_pyridine

2-chloropyridine

2-halopyridine

halo-pyridine,_-diazoles_and_-triazoles

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

MAR-TRE-7f7bb9f0-23
0.596

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

MAR-TRE-7f7bb9f0-48
0.582

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

MAR-TRE-67513f76-71
0.581

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

MAR-TRE-9c797165-49
0.576

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

MAR-TRE-9c797165-76
0.552

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

MAR-TRE-d0525fbf-93
0.411

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O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20
0.395

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

MAR-TRE-9c797165-27
0.390

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

MAR-TRE-3e4e6814-95
0.376

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O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1Cl

MAR-TRE-3e4e6814-41
0.371

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

MAR-TRE-4b834d9a-29
0.370

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

MAR-TRE-74c6519b-44
0.369

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O=C(Cc1ccccc1)Nc1cccnc1Cl

MAK-UNK-a7b37c5e-3
0.357

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CCc1nc(SCC(=O)Nc2ccccc2Cl)[nH]c(=O)c1C#N

MAR-TRE-a3327163-92
0.354

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

MAR-TRE-7f7bb9f0-55
0.354

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

MAR-TRE-67513f76-54
0.354

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

MAR-TRE-3e4e6814-63
0.351

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CCc1nc(SCC(=O)Nc2ccccc2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-60
0.350

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

MAR-TRE-d0525fbf-83
0.346

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CCc1nc(SCC(=O)Nc2cccc(C)c2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-67
0.340

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O=C(CC1CCCCC1)Nc1cccnc1Cl

SID-ELM-8b394441-4
0.337

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CCc1nc(SCC(=O)Nc2cccc3ccccc23)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-70
0.330

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

MAR-TRE-f6f5f473-30
0.330

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

MAR-TRE-7f7bb9f0-61
0.330

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O=C(COC(=O)c1ccco1)Nc1cccnc1Cl

MAR-TRE-9c797165-96
0.323

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

AGN-NEW-cce853d0-1
0.320

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

AGN-NEW-cce853d0-3
0.320

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Cc1nc(SCC(=O)Nc2cccc(O)c2)[nH]c(=O)c1CCO

MAR-TRE-fd17a9b8-12
0.314

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Cc1c(Cl)cccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-0fda4e82-89
0.310

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

MAR-TRE-9c797165-42
0.306

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Cc1cc(Cl)ccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-6c5ef77a-96
0.304

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O=C(Nc1ccccc1)Nc1cccnc1Cl

SID-ELM-8b394441-3
0.299

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Cc1nc2ccc(NC(=O)CSc3ncccc3C#N)cc2[nH]1

MAR-TRE-6c5ef77a-55
0.296

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CCc1nc(SCC(=O)Nc2ccc(C)cc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-96
0.294

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O=C(CSc1nccc(O)n1)Nc1ccccc1Cl

MAR-TRE-f5c2d31c-67
0.292

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CCc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-24
0.284

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Cc1[nH]c2ccccc2c1C(=O)CSc1nc2cc(Cl)cnc2[nH]1

RED-RED-10c9212c-14
0.284

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CCc1nc(SCC(=O)Nc2ccc(C)c(C)c2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-94
0.283

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Cc1c(F)cccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-0fda4e82-90
0.282

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CCc1nc(SCC(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-92
0.282

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CCc1nc(SCC(=O)Nc2cc(C)cc(C)c2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-100
0.282

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

MAR-TRE-4b834d9a-1
0.281

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CCOc1ccc(NC(=O)CSc2nc(CC)c(C#N)c(=O)[nH]2)cc1

MAR-TRE-6c5ef77a-12
0.280

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1F

MAR-TRE-1c920f6f-49
0.279

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Cc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-43
0.277

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Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-14
0.277

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CCc1nc(SCC(=O)Nc2ccc(OC)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-16
0.276

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N#Cc1cccnc1SCC(=O)Nc1ccccc1O

MAR-TRE-1c920f6f-3
0.276

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N#Cc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1

MAR-TRE-1c920f6f-65
0.275

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Cc1nc(SCC(=O)Nc2sc(C)c(C)c2C#N)[nH]c(=O)c1CCO

MAR-TRE-a3327163-2
0.274

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

MAR-TRE-7f7bb9f0-95
0.273

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Cc1cc(O)nc(SCC(=O)Nc2ccccc2Br)n1

MAR-TRE-f5c2d31c-49
0.273

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1Cl

MAR-TRE-1c920f6f-26
0.269

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N#Cc1cccnc1SCC(=O)Nc1ccccc1F

MAR-TRE-1c920f6f-74
0.267

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CC(=O)Nc1ccc(NC(=O)CSc2nccc(O)n2)cc1

MAR-TRE-f5c2d31c-10
0.266

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CC(=O)N(C(=O)c1cccnc1Cl)C1=CNCC=C1C

SEL-UNI-8426c22c-2
0.265

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N#Cc1cccnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1

MAR-TRE-6c5ef77a-46
0.265

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COc1ccc2[nH]c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1

MAR-TRE-fd17a9b8-97
0.263

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

BEN-VAN-77cef4f8-1
0.262

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O=C(Nc1cccnc1Cl)NC1CCOc2ccc(F)cc21

BAR-COM-0f94fc3d-31
0.257

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

AGN-NEW-c7b24fe3-4
0.255

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N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.255

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Cc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-26
0.255

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CSc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-37
0.255

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

BEN-VAN-77cef4f8-4
0.254

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

AGN-NEW-c7b24fe3-3
0.253

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Cc1cnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-20
0.252

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COc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-67
0.252

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CCc1nc(SCC(=O)NCc2ccco2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-2
0.252

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COC(=O)c1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-0fda4e82-76
0.250

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1C

MAR-TRE-14ce9fd6-27
0.250

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Cc1csc(NC(=O)CSc2ncccc2C#N)n1

MAR-TRE-6c5ef77a-14
0.250

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O=C(Cn1ccc2ccc(Cl)cc21)Nc1cccnc1F

BAR-COM-0f94fc3d-27
0.250

View
N#Cc1cccnc1SCC(=O)Nc1ccc(F)cc1

MAR-TRE-6c5ef77a-66
0.248

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COCc1cc(C)nc(SCC(=O)Nc2ccccc2O)c1C#N

MAR-TRE-a3327163-18
0.245

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O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccnc1-n1cccn1

MAR-TRE-3e4e6814-55
0.245

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N#Cc1cccnc1SCC(=O)Nc1ccc(Br)c(Cl)c1

MAR-TRE-0fda4e82-29
0.243

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1F

MAR-TRE-1c920f6f-30
0.243

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CCc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-36
0.243

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N#Cc1cccnc1SCC(=O)Nc1ccc(F)c(Cl)c1

MAR-TRE-6c5ef77a-51
0.243

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

AGN-NEW-c7b24fe3-5
0.242

View
CC(=O)Nc1ccc(NCC(=O)Nc2cnccc2C)cc1

GAB-REV-70cc3ca5-21
0.242

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CCOC(=O)c1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-0fda4e82-72
0.241

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CCCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-58
0.241

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CCc1nc(SCC(=O)NCCOC)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-3
0.240

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

AGN-NEW-c7b24fe3-1
0.240

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

AGN-NEW-c7b24fe3-6
0.240

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

BEN-VAN-77cef4f8-2
0.240

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

BEN-VAN-77cef4f8-3
0.240

View
Cc1ccc(CNc2ncccc2NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1

MAR-TRE-f6f5f473-27
0.239

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Cc1sc2nc(CSCC(=O)Nc3cccnc3)[nH]c(=O)c2c1C

MAR-TRE-f6f5f473-71
0.239

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N#Cc1cccnc1SCC(=O)Nc1cccc(F)c1

MAR-TRE-0fda4e82-47
0.238

View
N#Cc1cccnc1SCC(=O)Nc1cccc(Br)c1

MAR-TRE-1c920f6f-44
0.238

View
N#Cc1cccnc1SCC(=O)Nc1ccc(Br)cc1

MAR-TRE-1c920f6f-47
0.238

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

AGN-NEW-c7b24fe3-2
0.238

View
Cc1ncccc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-66
0.238

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O=C(CSc1nc(O)cc(O)n1)Nc1ccc(Cl)cc1Cl

MAR-TRE-f5c2d31c-14
0.237

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CC(C)[C@@H](N)C(=O)NCC(=O)Nc1cccnc1-n1cccn1

MAR-TRE-67513f76-30
0.236

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CCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-64
0.236

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CCc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-33
0.236

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 27 Jun 2020 18:15:06 +0000