Molecule Details

MAR-TRE-14ce9fd6-38 View Submission
N#Cc1ccc(CSc2nc3ccc(Br)cc3[nH]2)cc1
Molecular Properties
SMILES:
N#Cc1ccc(CSc2nc3ccc(Br)cc3[nH]2)cc1
MW: 342.98
Fraction sp3: 0.07
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 52.47
cLogP: 4.49
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-5457330946
MolPort: MolPort-046-842-548

Filter9_metal

aryl bromide

N#Cc1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1

MAR-TRE-14ce9fd6-13
0.461

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N#Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCCC3)cc1

MAR-TRE-14ce9fd6-21
0.434

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Cc1nnc(SCc2ccc(C#N)cc2)[nH]1

MAR-TRE-14ce9fd6-52
0.433

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N#Cc1ccc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1

MAR-TRE-14ce9fd6-73
0.430

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N#Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1

MAR-TRE-14ce9fd6-33
0.429

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N#Cc1ccc(CSc2ccc3ccccc3n2)cc1

MAR-TRE-14ce9fd6-44
0.392

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N#Cc1ccc(CSc2nnc(-c3ccncc3)[nH]2)cc1

MAR-TRE-1c920f6f-39
0.372

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N#Cc1ccc(CSc2nc3ccccc3s2)cc1

MAR-TRE-14ce9fd6-84
0.351

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N#Cc1ccc(CSc2ncccn2)cc1

MAR-TRE-14ce9fd6-29
0.348

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Cc1cc(SCc2ccc(C#N)cc2)nc2ccccc12

MAR-TRE-14ce9fd6-47
0.341

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Cc1nnc(SCc2ccc(C#N)cc2)s1

MAR-TRE-14ce9fd6-55
0.333

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Cc1nc(SCc2ccc(C#N)cc2)nc2c1CCCC2

MAR-TRE-14ce9fd6-35
0.325

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

MAR-TRE-1c920f6f-65
0.307

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Cc1cc(-c2ccccc2)nc(SCc2ccc(C#N)cc2)n1

MAR-TRE-14ce9fd6-41
0.306

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N#Cc1ccc(CSc2nnc(COc3ccccc3)o2)cc1

MAR-TRE-14ce9fd6-8
0.302

View
N#Cc1ccc(CSc2nnc(-c3ccccc3)o2)cc1

MAR-TRE-14ce9fd6-34
0.293

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COc1ccc(-c2nnc(SCc3ccc(C#N)cc3)o2)cc1

MAR-TRE-14ce9fd6-9
0.291

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N#Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1

MAR-TRE-1c920f6f-27
0.289

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Cc1ccc2[nH]c(SCC#N)nc2c1

MAR-TRE-1c920f6f-52
0.286

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N#Cc1ccc(CSCC(=O)O)cc1

MAR-TRE-14ce9fd6-62
0.286

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N#Cc1ccc(CSc2nnc(-c3ccco3)o2)cc1

MAR-TRE-1c920f6f-43
0.286

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COc1cccc(C(=O)Nc2n[nH]c(SCc3ccc(Cl)cc3)n2)c1

MAT-POS-ea426761-10
0.253

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COc1cccc(C(=O)Nc2n[nH]c(SCc3ccc(Cl)cc3)n2)c1

LON-WEI-4d77710c-68
0.253

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COc1cccc(C(=O)Nc2n[nH]c(SCc3ccc(Cl)cc3)n2)c1

LON-WEI-5e7d1b3e-68
0.253

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N#CCSc1nc2cc(Cl)ccc2[nH]1

MAR-TRE-6c5ef77a-54
0.250

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Cn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O

MAR-TRE-14ce9fd6-25
0.247

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CCc1nc(SCc2cccc(C(=O)OC)c2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-10
0.245

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Cn1c(SCc2ccc(C#N)cc2Cl)nc2ccccc21

MAR-TRE-14ce9fd6-58
0.242

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COc1ccc(NC(=O)CSCc2ccc(C#N)cc2)cc1

MAR-TRE-1c920f6f-97
0.239

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N#Cc1cccc(CSc2nc3ccccc3o2)c1

MAR-TRE-14ce9fd6-31
0.239

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N#Cc1ccc(CSc2nc3ccccc3o2)c(Cl)c1

MAR-TRE-14ce9fd6-24
0.233

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Cc1ccc(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-65
0.232

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Cc1cc(O)nc(SCc2cccc(C#N)c2)n1

MAR-TRE-1c920f6f-31
0.230

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N#Cc1ccc(CC(C#N)C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-69
0.227

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COc1ccc(CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-14ce9fd6-77
0.224

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Cc1sc2nc(SCc3cccc(C#N)c3)n(C)c(=O)c2c1C

MAR-TRE-14ce9fd6-16
0.222

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Cc1cc(C)c(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-50
0.221

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Cc1ccc2[nH]c(CSc3nc(C)ccc3C#N)nc2c1

MAR-TRE-1c920f6f-86
0.220

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COCc1cc(C)nc(SCc2ccc(Cl)cc2)c1C#N

MAR-TRE-0fda4e82-23
0.220

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N#Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-5
0.220

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CCNc1ccc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-2
0.216

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N#Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-23
0.213

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Cn1cnnc1SCc1ccc(C#N)cc1Cl

MAR-TRE-1c920f6f-22
0.209

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COc1cccc(CSc2nc(C)c(CC(=O)Nc3cccnc3)c(=O)[nH]2)c1

MAR-TRE-3e4e6814-8
0.209

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Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-a3327163-37
0.208

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Cn1c(SCc2cccc(C#N)c2)nc2sc3c(c2c1=O)CCC3

MAR-TRE-14ce9fd6-10
0.208

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N#Cc1ccc(NC(=O)CSc2cnn[nH]2)cc1

MAR-TRE-0fda4e82-11
0.207

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Cc1cc(C)c(C#N)c(SCc2ccc3c(c2)OCO3)n1

MAR-TRE-14ce9fd6-23
0.207

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CCc1nc(SCc2nc3ccccc3[nH]2)c(C#N)cc1C

MAR-TRE-1c920f6f-61
0.206

View
C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(C#N)cc2)C1=O

MAR-TRE-e86a56b5-80
0.206

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N#Cc1ccc(NC(=O)CSc2nnc[nH]2)cc1

MAR-TRE-0fda4e82-14
0.205

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COc1ccc2nc(-[n+]3ccc(OC)c(C)c3CS)[nH]c2c1

MAR-TRE-143fb005-15
0.204

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N#Cc1ccc2[nH]c(S(N)(=O)=O)cc2c1

JOH-MSK-1fa17de7-1
0.203

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N#CCCSCc1nc2ccccc2[nH]1

MAR-TRE-14ce9fd6-30
0.202

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CC(=O)c1cc(C#N)c(SCC(N)=O)nc1C

MAR-TRE-6c5ef77a-31
0.202

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Cc1cc(C)c(C#N)c(SCc2ccc(Cl)nc2)n1

MAR-TRE-14ce9fd6-57
0.202

View
N#Cc1ccc(CNC(=O)Cc2c[nH]c3ncccc23)cc1

TRY-UNI-1fd04853-8
0.202

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CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)[N+]C2

MAK-UNK-516d8086-13
0.202

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N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21
0.200

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N#Cc1ccc(CN2CCC(C3CCNC3)CC2)cc1

LON-WEI-5e7d1b3e-32
0.200

View
N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(N)=O

MAR-TRE-0fda4e82-84
0.200

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N#Cc1ccc(CN2CCC(C3CCNC3)CC2)cc1

LON-WEI-4d77710c-32
0.200

View
COc1cccc(CSc2nc(CC(=O)Nc3cccnc3)cc(=O)[nH]2)c1

MAR-TRE-74c6519b-19
0.200

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N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccc(F)cc34)CC2)cc1

MAT-POS-590ac91e-59
0.198

View
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4cc(F)ccc34)CC2)cc1

MAT-POS-590ac91e-60
0.198

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CC(NCc1ccc(C#N)cc1)C1CCOC1

MAK-UNK-be3f299e-6
0.198

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N#Cc1ccc(OCCSc2ncccn2)cc1

MAR-TRE-0fda4e82-62
0.198

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CCNc1ncc(C#N)cc1N(C)Cc1ccc2[nH]ncc2c1

GAB-REV-df64cf17-4
0.196

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O=c1[nH]nc(SCc2cccc(Br)c2)n1C1CC1

KRI-MAR-d2e3ef86-1
0.196

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N#Cc1ccc(CNC(=O)N2CCN(C(=O)CCl)CC2)cc1

SWA-SYN-d2e6fa14-7
0.195

View
N#Cc1ccc(CNC(=O)N2CCN(C(=O)CCl)CC2)cc1

SWA-SYN-6423ea73-7
0.195

View
N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-38dce17f-7
0.195

View
N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-6ca90168-14
0.195

View
N#Cc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

WIL-UNI-354943b6-2
0.195

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

MAR-TRE-0fda4e82-67
0.194

View
COc1ccc(-c2nnc(SCc3cccc(C#N)c3)o2)cc1

MAR-TRE-14ce9fd6-28
0.194

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CC1(C)CC(=O)c2cc(C#N)c(SCC(N)=O)nc2C1

MAR-TRE-14ce9fd6-15
0.194

View
CCNc1ccc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-4
0.192

View
CCNc1ncc(C#N)cc1OCc1ccc2[nH]ncc2c1

GAB-REV-df64cf17-3
0.192

View
N#Cc1ccc(-c2ccccc2)nc1SCc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-48
0.191

View
CCc1nc(SCC(=O)c2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-40
0.191

View
N#Cc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-b0bc6a46-24
0.191

View
N#Cc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-39
0.191

View
Cc1ccnc(SCC(=O)c2ccc(C#N)cc2)n1

MAR-TRE-0fda4e82-77
0.191

View
N#Cc1ccc(CCCNC(=O)CC(O)O)cc1

NEL-UNI-1464a899-3
0.190

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

MAR-TRE-6c5ef77a-55
0.190

View
Cc1ccnc2[nH]c(CCc3ccnc(-c4cccc(C#N)c4)c3)nc12

WAR-XCH-bdd24732-12
0.190

View
CCNc1ncc(C#N)cc1NCc1ccc2[nH]ncc2c1

GAB-REV-df64cf17-2
0.190

View
N#Cc1c[nH]c2ccc(CF)cc12

ABI-SAT-aa268ad7-2
0.190

View
N#Cc1cccc(CSc2nnc(-c3ccncc3)o2)c1

MAR-TRE-1c920f6f-34
0.189

View
N#Cc1cc2c(nc1SCc1ccncc1)CCCCC2

MAR-TRE-14ce9fd6-12
0.189

View
CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-3
0.188

View
N#Cc1cnc(NCCl)c(Cc2ccc3c(c2)C(=O)NC3)c1

MAK-UNK-516d8086-10
0.188

View
CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

GAB-REV-df64cf17-19
0.188

View
N#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCC2

MAR-TRE-14ce9fd6-40
0.188

View
COCc1cc(C)nc(SCc2ccccc2)c1C#N

MAR-TRE-1c920f6f-14
0.187

View
N#Cc1cnc(NCF)c(Cc2ccc3c(c2)C(=O)NC3)c1

MAK-UNK-516d8086-11
0.186

View
CCNc1ncc(C#N)cc1NCCc1ccc2cn[nH]c2c1

GAB-REV-df64cf17-6
0.186

View
CC(O)CC(=O)NCCCc1ccc(C#N)cc1

NEL-UNI-1464a899-8
0.186

View
N#Cc1cccc(OCc2ccc(Cl)c(Cl)c2)c1

MAR-TRE-14ce9fd6-97
0.186

View

Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 15:42:23 +0000