Molecule Details

BAR-COM-0f94fc3d-7 View Submission
Cc1ccnn1CC(=O)NCC(NC(=O)C(C)C#N)c1ccccc1
Molecular Properties
SMILES:
Cc1ccnn1CC(=O)NCC(NC(=O)C(C)C#N)c1ccccc1
MW: 339.17
Fraction sp3: 0.33
HBA: 5
HBD: 2
Rotatable Bonds: 7
TPSA: 99.81
cLogP: 1.32
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: m_275592____14114784____14140892____13186536
Enamine Extended REAL: m_275592____14114784____14140892____13186536
MolPort: MolPort-047-567-824
Order Status
Ordered: 2020-05-30
Synthesis Location: enamine
Shipped: 2020-06-30

Long aliphatic chain

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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Cc1ccnn1CC(=O)NC(C#N)c1ccc(Cl)c(Cl)c1

BAR-COM-0f94fc3d-16
0.412

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O=C(CCc1c[nH]nn1)NC(Cn1cccn1)c1ccccc1

LON-WEI-8f408cad-6
0.337

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CC1(C(=O)NCC(NC(=O)CCc2cnn[nH]2)c2ccccc2)CC1

BAR-COM-4e090d3a-18
0.327

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O=C(CCc1cnn[nH]1)NC(CNC(=O)C1CCC1)c1ccccc1

BAR-COM-4e090d3a-25
0.327

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O=C(CCc1cncnc1)NC(CNC(=O)C1CC1)c1ccccc1

BAR-COM-4e090d3a-67
0.326

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O=C(CCc1cnn[nH]1)NC(Cn1cccn1)c1ccccc1

BAR-COM-4e090d3a-30
0.323

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CC(=O)N1CCCC1C(=O)NCC(NC(=O)Cn1cncn1)c1ccccc1

BAR-COM-4e090d3a-59
0.314

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Cc1noc(CC(NC(=O)C(C)Cn2ccnc2)c2ccccc2)n1

BAR-COM-4e090d3a-38
0.291

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Cc1cc(O)nc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1

MAR-TRE-f5c2d31c-84
0.283

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

MAR-TRE-8190bb11-11
0.281

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O=C(CCn1ccnn1)NC(CN1CCOCC1)c1ccccc1

BAR-COM-4e090d3a-45
0.265

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CCN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-25
0.264

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CCc1cnn(C)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CNS(N)(=O)=O)c1ccccc1

CHA-KIN-bfe9b535-3
0.263

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CN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-27
0.261

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Cn1c([C@@H](NC(=O)Cc2ccncc2)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-2
0.260

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CCn1c(=O)c(=O)n(CC(=O)N[C@H](C)c2ccccc2)c2cccnc21

MAR-TRE-3e4e6814-3
0.260

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CNCn1nncc1CC(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C

BAR-COM-655b106d-7
0.257

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CC(CNC(=O)CC(O)(c1nccn1C)C(F)(F)F)c1ccccc1

TAT-ENA-80bfd3e5-40
0.255

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CC(NC(=O)NC(Cc1nccn1C)c1ccccc1)c1ncco1

BAR-COM-4e090d3a-28
0.255

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Cn1cc(Cl)c(NC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CNS(N)(=O)=O)c2ccccc2)n1

CHA-KIN-bfe9b535-4
0.254

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Cc1nn(C)c(NC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CNS(N)(=O)=O)c2ccccc2)c1Cl

CHA-KIN-bfe9b535-7
0.254

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CC1CN(CC(=O)C(C#N)c2ccccc2)CC(C)O1

MAR-TRE-0fda4e82-57
0.253

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CCC(C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1)c1ccccc1

MAT-POS-b5746674-123
0.252

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

MAR-TRE-67513f76-30
0.250

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Cc1cccc(NC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CNS(N)(=O)=O)c2ccccc2)n1

CHA-KIN-bfe9b535-2
0.250

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O=C(NC(Cn1ccnc1)c1ccccc1)c1cccc2ccnn12

MAT-POS-ea426761-31
0.250

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Cc1cccc(Cl)c1NC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CNS(N)(=O)=O)c1ccccc1

CHA-KIN-bfe9b535-5
0.248

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Cc1ccn(CC(=O)NCc2nccn2CCc2ccccc2)c(=O)c1

BAR-COM-0f94fc3d-4
0.248

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N#CNC(=O)N(c1ccccc1)C(C(=O)NCC(=O)c1cccnc1)c1cccnc1

PRA-FNM-52fd7fdf-1
0.248

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N#CC(C(=O)CN1CCOCC1)c1ccccc1

MAR-TRE-0fda4e82-37
0.247

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CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1

HAO-BIO-c9aafde3-4
0.245

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Cc1ccncc1C(C(=O)NC(C)c1ccccc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ALF-EVA-46063d6e-5
0.243

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Cn1cccc1C(CC(N)=O)NC(=O)Cn1nnc2c1CCNC2

ALP-POS-c0ee8219-15
0.241

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Cn1ccnc1CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-93
0.240

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Cc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)NCc3ccco3)c2=O)cc1

MAR-TRE-74c6519b-40
0.239

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Cn1nncc1CC(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C

BAR-COM-655b106d-1
0.238

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Cn1nncc1CC(=O)NC(c1ccccc1)c1nc2ccccc2n1C

BAR-COM-4e090d3a-6
0.238

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COc1ccccc1C(CNC(=O)Cn1nnc2ccccc21)NC(=O)CNc1nccs1

AAR-POS-8a4e0f60-5
0.238

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C[C@@H](NC(=O)Cn1c(=O)c(=O)n(C)c2ncccc21)c1ccccc1

MAR-TRE-3e4e6814-1
0.238

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Cc1nc(C(NC(=O)c2cncnc2)c2ccccc2)no1

MAR-TRE-4f781e27-51
0.237

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Cn1c([C@@H](NC(=O)Cc2cnnn2CN2CCC2)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-6
0.237

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

MAR-TRE-4b834d9a-50
0.236

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Cn1c([C@@H](NC(=O)Cc2cnnn2CN)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-5
0.236

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Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)C(c2ccccc2)c2ccccc2)n1

MAT-POS-b5746674-124
0.235

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Cc1ccc([C@H](C)NC(=O)NCc2ccccc2Cn2cccn2)cc1

AAR-UNI-c25c2f1e-17
0.235

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O=C(NC(Cc1ncc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-6
0.235

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Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)N[C@@H](C)c3ccccc3)c3cccnc32)cc1

MAR-TRE-f6f5f473-40
0.234

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CS(=O)(=O)NCC(Nc1ccc(O)cc1Oc1cccnc1)c1ccccc1

MAK-UNK-f0bfc2e0-3
0.234

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CC(C)c1nc(C#N)c(NNC(=O)CN(C)C(=O)OCc2ccccc2)o1

UNK-CYC-68f84b31-36
0.234

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Cc1ccncc1NC(=O)C(C)c1ccccc1

AHN-SAT-202241f6-1
0.233

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CC(C(=O)Nc1cnccc1O)c1ccccc1

BEN-DND-93268d01-15
0.233

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Cc1ccncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-17
0.233

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Cc1ccccc1C(C(=O)NCC(O)Cn1ccnn1)c1ccccc1

BAR-COM-4e090d3a-12
0.233

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N#CNC(=O)N(c1ccccc1)C(C(=O)NCC(c1cccnc1)C1CCOCC1)c1cccnc1

PRA-FNM-00b4ace8-1
0.233

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-93268d01-1
0.233

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C[C@@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-12
0.233

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-4
0.233

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C[C@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-11
0.233

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Cc1ccncc1NC(=O)[C@@H](CNS(C)(=O)=O)c1ccccc1

PED-UNI-5b7f1100-1
0.232

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Cc1ccncc1NC(=O)[C@@H](CNS(C)(=O)=O)c1ccccc1

PED-UNI-8d53fd73-1
0.232

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Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccccc1

DAN-RED-da448e80-1
0.232

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Cc1ccncc1NC(=O)C(CNS(C)(=O)=O)c1ccccc1

DRE-WAB-eb790b7a-1
0.232

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COCC(C(=O)Nc1cnccc1C)c1ccccc1

BEN-DND-93268d01-2
0.232

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NS(=O)(=O)NCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1cc2ccccc2cn1)c1ccccc1

CHA-KIN-bfe9b535-6
0.231

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

MAR-TRE-6c5ef77a-2
0.231

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Cc1ccncc1NC(=O)C(F)c1ccccc1

ABI-SAT-4d06482b-1
0.231

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CC(=O)c1ccc(F)cc1NC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CNS(N)(=O)=O)c1ccccc1

CHA-KIN-bfe9b535-9
0.230

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CC(CNC(=O)CC1NC(=O)c2ccccc21)NC(=O)CCCC1CC1

COM-UCB-1ef4e90e-8
0.229

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N#C[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1

VAL-UNK-82caa8e7-1
0.229

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CS(=O)(=O)NC[C@@H](C(=O)N1CCOc2ccncc21)c1ccccc1

DAN-RED-da448e80-4
0.229

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Cc1nnc2c(=O)n(CC(=O)N[C@@H](C)c3ccccc3)c3cccnc3n12

MAR-TRE-3e4e6814-36
0.229

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CC(NC(=O)c1cncnc1)C(=O)NCc1ccco1

MAR-TRE-be9ff7d2-68
0.229

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CS(=O)(=O)NCC(C(=N)N)c1ccccc1

MAK-UNK-27459e11-13
0.229

View
Cc1ccncc1NC(=O)C(CO)c1ccccc1

BEN-DND-93268d01-3
0.228

View
NS(=O)(=O)NCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1c(F)cc(F)cc1F)c1ccccc1

CHA-KIN-bfe9b535-8
0.228

View
NS(=O)(=O)NCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)Nc1ccsc1)c1ccccc1

CHA-KIN-bfe9b535-1
0.228

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

SAM-UNK-2684b532-1
0.228

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O=C(NC(CN1CCCC1=O)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-90
0.228

View
O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.227

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CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

PET-SGC-b0f8bd49-1
0.227

View
CS(=O)(=O)NC[C@H](C(=O)Nc1cccnc1)c1ccccc1

BEN-DND-362d364a-12
0.227

View
CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

PET-SGC-d0156db4-1
0.227

View
CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

DRE-WAB-ae4a693c-1
0.227

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CC(NC(=O)C1CCN(CCc2c[nH]c3ncccc23)CC1)c1ccccc1

MAR-TRE-3159af1a-24
0.226

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

JOK-SYG-a0b0bf84-1
0.226

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O=C(O)CC(Nc1c[nH]nc1CCl)c1ccccc1

MAR-TRE-423310b6-62
0.226

View
Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

WIL-WAB-6ef46ddb-1
0.225

View
Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

PET-SGC-d5b502b1-1
0.225

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CN1CCC(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)CC1

MAK-UNK-3e0761f8-9
0.225

View
C[C@H](NC(=O)CCCn1cncn1)c1ccc(-c2ccccc2)cc1

AAR-UNI-c25c2f1e-50
0.225

View
N#C[C@H](c1ccccc1)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-92
0.225

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CCn1ncnc1C(C)NC(=O)C(=O)c1cccn1C

MAT-POS-ea426761-28
0.224

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NCC(CC(=O)O)c1ccccc1

VLA-UNK-b5cf542b-1
0.224

View
C[C@@H](NC(=O)c1ccccc1NC(=O)CCl)c1ccccc1

MAR-TRE-6a44bbf2-57
0.223

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

MAR-TRE-7f7bb9f0-85
0.223

View
CCc1nnc2c(=O)n(CC(=O)N[C@@H](C)c3ccccc3)c3cccnc3n12

MAR-TRE-4b834d9a-87
0.223

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

MAR-TRE-14ce9fd6-48
0.222

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N[C@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)c1ccccc1

MAR-TRE-04c86cea-19
0.222

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CC(C#N)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-80
0.221

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O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NCc1ccccc1Cl

MAR-TRE-04c86cea-92
0.221

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Discussion:

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