Molecule Details

MAR-TRE-a3327163-55 View Submission
CC1(C)Cc2nc(NCc3cccnc3)c(C#N)cc2CO1
Molecular Properties
SMILES:
CC1(C)Cc2nc(NCc3cccnc3)c(C#N)cc2CO1
MW: 294.15
Fraction sp3: 0.35
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 70.83
cLogP: 2.81
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-8967791178
MolPort: MolPort-002-666-879

CC1(C)Cc2nc(NCCO)c(C#N)cc2CO1

MAR-TRE-6c5ef77a-84
0.600

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N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.421

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CN1CCc2nc(SCc3cccnc3)c(C#N)cc2C1

MAR-TRE-0fda4e82-46
0.300

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ClCc1ncc(NCc2cccnc2)[nH]1

MAR-TRE-87acfbcc-76
0.298

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N#Cc1cc2c(nc1SCc1cccnc1)CCCCC2

MAR-TRE-14ce9fd6-42
0.296

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N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.286

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N#Cc1ccccc1NC(=O)Cc1cccnc1

ANT-DIA-3c79be55-2
0.284

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ClCc1n[nH]cc1NCc1cccnc1

MAR-TRE-423310b6-46
0.279

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CCNc1ccc(C#N)c(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)n1

MAK-UNK-148caf23-3
0.275

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CC(=O)NCCc1cccc(CC(=O)NCc2cccnc2)c1

CHA-MCP-85291e1d-7
0.271

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N#Cc1cccnc1NCc1ccncc1

MAR-TRE-a3327163-73
0.271

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N#Cc1cccc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-4
0.261

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N#Cc1cncc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-6
0.261

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N#Cc1ccc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-8
0.261

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N#Cc1cccnc1NCc1ccc2c(c1)OCO2

MAR-TRE-0fda4e82-9
0.258

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CSc1nc(N)nc(SCc2cccnc2)c1C#N

MAR-TRE-a3327163-67
0.255

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O=C(CNc1ccc(Cl)c(Br)c1)NCc1cccnc1

SER-UNI-985a0e14-2
0.255

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N#Cc1cnc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-7
0.253

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Cc1ccc(-c2n[nH]cc2CNCc2cccnc2)cc1

AUS-ARG-7cfdce8f-6
0.250

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CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)ccc1C#N

MAR-TRE-a3327163-5
0.248

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O=C(NCc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

MAR-TRE-fd17a9b8-62
0.248

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O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.244

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N#Cc1ccc(NCc2cccc(NC(=O)Nc3cccnc3)c2)nc1

MAK-UNK-30aad1f1-6
0.243

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O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1cncnc1

MAR-TRE-4f781e27-34
0.240

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N[C@@H]1C[C@H](c2ccsc2)C[C@@H](Cc2cccnc2)O1

MIH-UNI-6b9ca91a-7
0.237

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Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

ALP-POS-95b75b4d-9
0.237

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N#Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-6
0.237

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Cc1cc2c(=O)[nH]c(CSCC(=O)NCc3cccnc3)nc2s1

MAR-TRE-fd17a9b8-80
0.236

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COc1cccc(-c2nc3c(c(SCC(N)=O)n2)COC(C)(C)C3)c1

MAR-TRE-f5c2d31c-82
0.236

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O=C(NCc1cccnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-5
0.235

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Cc1cc(=O)[nH]c(CCNC(=O)CCc2cccnc2)n1

MAR-TRE-c8530538-17
0.235

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N#Cc1cncc(NC(=O)[C@@]2(c3cccnc3)CO2)c1

BEN-DND-61647d40-9
0.232

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COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1Cl

MAR-TRE-fd17a9b8-92
0.232

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O=C(CC1(Cc2cccnc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-2
0.232

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N#Cc1cncc(CC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-17
0.232

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Cc1nc(C#N)n(C)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-26
0.232

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N#Cc1ccccc1CNC1(C#Cc2cccnc2)CCCCC1

WAR-XCH-b0339bbe-14
0.231

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CCNC(=O)c1cc(S(=O)(=O)NCc2cccnc2)ccc1OC

MAR-TRE-fd17a9b8-90
0.231

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CCNc1cc(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)c(C#N)cn1

MAK-UNK-148caf23-2
0.230

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O=C(CC1(Cc2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-6
0.229

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CS(=O)(=O)NCCc1cccnc1

ANT-DIA-b7f58f21-1
0.229

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COc1cccc(CSc2nc3c(cc2C#N)CCC3)c1

MAR-TRE-14ce9fd6-90
0.229

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N#Cc1ccc(NCc2ccc(NC(=O)Nc3cccnc3)cc2)nc1

MAK-UNK-30aad1f1-7
0.229

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CS(=O)(=O)NCc1ccc2cc(N3CCN(O)CC3)c(Cc3cccnc3)nc2c1

MIH-UNI-3396182e-8
0.228

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CCNc1cc(NC(=O)CNC(=O)Nc2cccnc2)c(C#N)cn1

MAK-UNK-51bb34f9-3
0.227

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O=C(CCCCC1SCC2NC(=O)NC21)NCc1cccnc1

MAR-TRE-fd17a9b8-79
0.227

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N#Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

MAK-UNK-6ca90168-23
0.227

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Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-29
0.225

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.225

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N#Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

SAD-SAT-24589cd1-5
0.224

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Cc1cc(=O)[nH]c(CCNC(=O)CN(C)Cc2cccnc2)n1

MAR-TRE-c8530538-54
0.224

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Cc1nc2c(c(=O)[nH]1)CCN(C(=O)CCc1cccnc1)C2

MAR-TRE-c8530538-64
0.224

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Cc1nc2c(c(=O)[nH]1)CCN(C(=O)CCc1cccnc1)CC2

MAR-TRE-c8530538-100
0.224

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Cc1nc(C)c(CC(=O)NC(C)Cc2cccnc2)c(=O)[nH]1

MAR-TRE-c8530538-66
0.223

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CC(C)(C)NC(=O)C(Nc1ccc(CCC#N)cc1)c1cccnc1

MAT-POS-3d050446-1
0.223

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C=CC(=O)N1CCN(Cc2cccnc2)CC1

SAD-SAT-b55127ae-4
0.222

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.222

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N#CCc1cccc(S(=O)(=O)/C=C/c2cccnc2)c1

AGN-NEW-891393a6-9
0.222

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O=C(C[C@H](NCc1cccnc1)C(=O)O)Nc1cccnc1

MAR-TRE-d0525fbf-91
0.221

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CNCC1=CC(CNc2ccc(C#N)cn2)(S(=O)(=O)c2cccnc2)C(c2ccccc2F)=C1

MAK-UNK-148caf23-13
0.220

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O=C(NCc1cccnc1)Nc1cccc(OCC(F)F)n1

BAR-COM-4e090d3a-69
0.219

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N#Cc1cccc(CC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-5
0.219

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N#Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-29
0.218

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COc1ccc(N(C(=O)Nc2cccc(C(C)(C)C#N)c2)c2cccnc2)cc1

WIL-UNI-5578df48-39
0.218

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COC(=O)C1C(=O)C[C@@H](Cc2cccc(Cl)c2)O[C@H]1c1cccnc1

NIM-UNI-b87c0f72-1
0.218

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COC(=O)C1C(=O)C[C@H](Cc2cccc(Cl)c2)O[C@H]1c1cccnc1

NIM-UNI-b87c0f72-2
0.218

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CNCc1cc(-c2cc(CNc3ccc(C#N)cn3)ccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-22
0.218

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CCNc1cc(NCc2ccc3[nH]ncc3c2)c(C#N)cn1

GAB-REV-df64cf17-5
0.217

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N#CC1(c2cccc(CC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-45
0.216

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O=C(NCc1cccnc1)C1CCN(Cc2ccc3c(c2)OCO3)CC1

MAR-TRE-fd17a9b8-44
0.216

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1cccnc1)c1cccnc1

LON-WEI-adc59df6-28
0.216

View
CNCc1cc(-c2ccc(CNc3ccc(C#N)cn3)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-21
0.216

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CC(CNc1ccc(C#N)cn1)Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-9
0.216

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCC2

MAT-POS-199e2e7c-1
0.216

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CCNc1ncc(C#N)cc1NC(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-1
0.216

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COc1ccc(CNc2oc(C)nc2C#N)cc1

MAR-TRE-a3327163-70
0.215

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CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)[C@H]1Cc1cccnc1

JAV-UNI-4503e1e6-1
0.215

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CCNc1ncc(C#N)cc1N(CCN1CCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-17
0.215

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O=C(CC1(Cc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-1
0.214

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CCNc1ncc(C#N)cc1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-148caf23-4
0.214

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CNCc1cc(-c2ccccc2F)n(S(=O)(=CCNc2ccc(C#N)cn2)c2cccnc2)c1

MAK-UNK-148caf23-14
0.214

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CCc1c(C)nc2n(c1=O)CN(Cc1cccnc1)CN2c1ccc(F)cc1

MAT-POS-b5746674-127
0.214

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CS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(C#N)c1

SAD-SAT-24589cd1-3
0.214

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CC1(C)Cc2cccc(S(=O)(=O)NC(=O)c3cncnc3)c2O1

MAR-TRE-8190bb11-19
0.214

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Cc1ccnc2[nH]c(CC3(c4cccnc4)CCCCC3)nc12

WAR-XCH-b0339bbe-1
0.214

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CC(C)(C)OC(=O)N(C(=O)Nc1cccc(C(C)(C)C#N)c1)c1cccnc1

WIL-UNI-5578df48-38
0.213

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Nc1nc(Cc2cccnc2)c(N2CCN(O)CC2)cc1CCS(N)(=O)=O

MIH-UNI-3396182e-7
0.213

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CC1(c2cccc(CC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-31
0.213

View
N#Cc1cccnc1NS(=O)(=O)Cc1ccccc1

NAU-LAT-445f63e5-4
0.213

View
N#Cc1cncc(Nc2c(Nc3cccnc3)c(=O)c2=O)c1

JAN-UNI-2e92c4b1-1
0.213

View
CCNc1cc(NC(=O)C(C)NC(=O)Nc2cccnc2)c(C#N)cn1

MAK-UNK-51bb34f9-2
0.212

View
COc1ccc(-c2nc3ccc(-c4ccc(NCc5ccccc5)nc4)cc3o2)cc1

DRA-CSI-3ab97369-10
0.212

View
N#Cc1cc2c(nc1SCc1ccncc1)CCC2

MAR-TRE-14ce9fd6-18
0.212

View
O=C(CC1(Cc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-5
0.212

View
N#CCCN(Cc1cccnc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-17
0.212

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CCNc1ncc(C#N)cc1N(CN1CCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-4
0.212

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Cl[Au+]=c1n(Cc2cccnc2)ccn1Cc1cccnc1

MAR-TRE-d3c2bf0e-55
0.212

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Cc1cc(C#CC2(CC(=O)Nc3cccnc3)CCCCC2)n[nH]1

CHR-SOS-54d5cf3e-8
0.211

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COc1cccc(CSc2nc3c(cc2C#N)CCCCC3)c1

MAR-TRE-14ce9fd6-93
0.211

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CN(CC(=O)NCc1nc2ccccc2c(=O)[nH]1)Cc1cccnc1

MAR-TRE-c8530538-92
0.211

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 23 Jul 2020 20:50:32 +0000