Molecule Details

MAR-TRE-0fda4e82-16 View Submission
N#CCNC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1
Molecular Properties
SMILES:
N#CCNC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1
MW: 289.12
Fraction sp3: 0.4
HBA: 3
HBD: 1
Rotatable Bonds: 5
TPSA: 73.2
cLogP: 0.86
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7103660847
MolPort: MolPort-000-128-622

cyanohydrin

N-C-Hal or cyano methyl

cyanamide

CCCN1CC(C(=O)NCC#N)CC1=O

MAR-TRE-6c5ef77a-42
0.594

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COc1ccc(CCN2C[C@H](C(=O)Nc3ccc(N)nc3)CC2=O)cc1OC

MAR-TRE-4b834d9a-58
0.415

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COc1ccc(CCN2CC(C(=O)Nc3cccnc3)CC2=O)cc1OC

MAR-TRE-2fd8122f-74
0.404

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COCCN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

MAR-TRE-7f7bb9f0-67
0.356

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CCN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

MAR-TRE-7f7bb9f0-86
0.325

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O=C(NCCN1CC(C(=O)O)CC1=O)c1cncnc1

MAR-TRE-e82e6c98-22
0.310

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CC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-6c5ef77a-34
0.306

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COc1ccc(CN2CC(C(=O)Nc3cccnc3)CC2=O)cc1

MAR-TRE-2fd8122f-64
0.305

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CCCC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-a3327163-19
0.278

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O=C(NCc1nc2ccccc2c(=O)[nH]1)C1CC(=O)N(Cc2ccncc2)C1

MAR-TRE-c8530538-4
0.276

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CN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

MAR-TRE-9c797165-77
0.274

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O=C(NC(CCc1ccc(F)cc1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-41
0.271

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O=C(NC1CC(=O)N(CCN2CCOCC2)C1)c1cncnc1

MAR-TRE-c317dd82-69
0.266

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COc1ccc(CCC(=O)NCC#N)cc1

MAR-TRE-1c920f6f-59
0.260

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O=C(NCCn1c(=O)n(Cc2ccc(F)cc2)c2cccnc21)[C@H]1CCOC1

MAR-TRE-d0525fbf-88
0.260

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COCCN(C)CCN1CC(NC(=O)c2cncnc2)CC1=O

MAR-TRE-e82e6c98-96
0.258

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Cc1ccncc1NC(=O)CCc1ccc(F)cc1

BEN-DND-93268d01-5
0.253

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COc1cc(OC)cc(N2C[C@H](C(=O)Nc3ccc(N)nc3)CC2=O)c1

MAR-TRE-7f7bb9f0-21
0.253

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N#CCCN(C(=O)CN1CCCCC(=O)C1=O)c1ccc(F)cc1

JAN-GHE-4287bd1a-6
0.253

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O=C(NCCn1c(=O)n(Cc2ccc(F)cc2)c2cccnc21)[C@@H]1CCCO1

MAR-TRE-d0525fbf-66
0.252

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NCCCN1CC(C(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1=O

EDG-MED-90036822-7
0.250

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CC(=O)NCCC1=CC(C=O)(CCl)c2ccc(F)cc21

ASH-SAT-43770c7d-8
0.239

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N#CCSCC(=O)Nc1ccc(F)cc1

MAR-TRE-a3327163-54
0.237

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COc1cc(OC)cc(N2CC(C(=O)Nc3cccnc3)CC2=O)c1

MAR-TRE-2fd8122f-42
0.237

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O=C(Nc1nncn1C1CC1)[C@]1(CCc2ccc(F)cc2)CCOc2ccc(Cl)cc21

MIC-UNK-deda7a44-3
0.237

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N#CCC(=O)N1CCN(CCc2ccccc2)CC1

MAR-TRE-0fda4e82-52
0.235

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O=C(CN1CCC(C(=O)Nc2ccc(Cl)nc2)CC1)Nc1ccc(F)cc1

MAR-TRE-7f7bb9f0-26
0.235

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CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1ccccc1

MAR-TRE-8190bb11-46
0.234

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O=C(Cc1ccc(F)cc1)NCCNC(=O)c1cncnc1

MAR-TRE-4f781e27-85
0.233

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CC(=O)N1CCc2c(nc(-c3ccccn3)nc2NCCc2ccc(F)cc2)C1

MAT-POS-ea426761-85
0.231

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C=CC(=O)NC1CCN(Cc2ccc(F)cc2)CC1

AHN-SAT-02ef6d10-2
0.230

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CC(=O)NCCc1c(O)[nH]c2ccc(F)cc12

SAN-PRS-3c4a6997-5
0.230

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CN1C[C@H](NC(=O)NC2(c3ccccc3)CCOCC2)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O

BRU-UNI-248b30bc-46
0.230

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O=C(Cc1ccccc1Cl)NCCn1c(=O)n(Cc2ccc(F)cc2)c2cccnc21

MAR-TRE-04c86cea-88
0.229

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O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.229

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O=C(NCCn1c(=O)n(Cc2ccc(F)cc2)c2cccnc21)[C@@H]1COc2ccccc2O1

MAR-TRE-74c6519b-11
0.228

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CN(C)S(=O)(=O)c1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1

KEI-TRE-d5e2018a-97
0.228

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O=C1CCC(N2Cc3ccc(CNC(=O)c4cncnc4)cc3C2=O)C(=O)N1

MAR-TRE-a9136c7b-4
0.226

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CCC(CC)C(=O)C(C#N)C(=O)Nc1ccc(F)cc1

JOH-UNI-c7afdb96-14
0.226

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COc1cc(CCNC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-95
0.226

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COCCN1C(=O)CC(CNC(=O)c2cncnc2)C1c1cnn(C)c1C

MAR-TRE-e82e6c98-84
0.225

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Cn1ccc(CN2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccc(F)cc34)C2)n1

EDJ-MED-009f762b-1
0.225

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Cn1ccc(CN2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)n1

MAT-POS-24589f88-16
0.225

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N#CCNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(Cl)c23)C1

EDJ-MED-ede277f6-5
0.225

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O=C(NCC(Cc1ccc(F)cc1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-75
0.225

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CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1ccnn1C

MAR-TRE-c317dd82-60
0.224

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COc1c(Cl)cccc1NC(=O)C(=O)NCC(O)c1ccc(F)cc1

WIL-UNI-1faa9b10-1
0.224

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CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(CC#N)Cc2ccc(Cl)cc21

PET-UNK-9bf1291a-4
0.224

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COc1ccc(C(=O)NCC#N)cc1

MAR-TRE-0fda4e82-74
0.224

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O=C(Nc1ccc(NC(=O)C2CC2)nc1)C1CCNCC1

MAR-TRE-4b834d9a-56
0.224

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N#CCNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(F)ccc23)C1

EDJ-MED-ede277f6-4
0.223

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N#CCNC(=O)COc1ccc(Cl)cc1

MAR-TRE-6c5ef77a-57
0.222

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C=CC(=O)N1CCN(Cc2ccc(F)cc2)CC1

ANT-OPE-d972fbad-1
0.222

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N#Cc1cccc(C(=O)NCCn2c(=O)n(Cc3ccc(F)cc3)c3cccnc32)c1

MAR-TRE-04c86cea-54
0.221

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CC(C)c1ccc(CCCNC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-15
0.221

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O=C(SCF)C1CCN(C(=O)c2ccc(F)cc2)CC1

GIA-UNK-995df016-16
0.221

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CC(=O)N1CCN(CNC(=N)Nc2ccc(F)cc2)CC1

ISA-SCH-8e98219b-2
0.221

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CCc1nocc1NC(=O)[C@H]1COc2cc(F)ccc2C1

JAG-UCB-c61058a9-42
0.220

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CN(CC(=O)Nc1ccc(F)cc1)C(=O)CCl

MAR-TRE-6a44bbf2-85
0.220

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N#CCNC1CC(=O)N(c2ccc(Br)cc2)C1=O

MAR-TRE-0fda4e82-83
0.218

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CN1C(=O)COC(CNC(=O)c2cncnc2)C1c1ccnn1C

MAR-TRE-c317dd82-51
0.218

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O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1

MAR-TRE-2fd8122f-27
0.217

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O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1

HAO-BIO-c9aafde3-1
0.216

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CC(=O)Nc1ccc(N2C[C@@H](C(=O)Nc3cccnc3)CC2=O)cc1

MAR-TRE-7f7bb9f0-18
0.216

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CC(=O)Nc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)cc1

KEI-TRE-d5e2018a-15
0.216

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COC(=O)C(C)(NC(=O)c1cncnc1)c1ccc(F)cc1

MAR-TRE-66ac689e-86
0.216

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CN1CCC[C@H]1C(=O)NCCc1c[nH]c2ccc(F)cc12

NAU-LAT-81109c57-4
0.216

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COc1ccccc1OCCNC(=O)C1CC(=O)Nc2ccccc21

MAT-POS-35d3f55a-1
0.216

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CN1C(=O)CC(NC(=O)c2cncnc2)C1c1ccc(Cl)c(F)c1

MAR-TRE-a9136c7b-63
0.216

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C[C@@]1(c2cccc(CNC(=O)[C@H]3CC(=O)N(c4cccc5ccccc45)C3)c2)NC(=O)NC1=O

VLA-UNK-c3e99b7a-4
0.216

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(F)cc1

MAR-TRE-66ac689e-85
0.215

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O=C(NCCc1ccccc1)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1

MAT-POS-b5746674-112
0.215

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Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1

KEI-TRE-fa9ada3e-16
0.215

View
O=C(Nc1nncn1C1CC1)[C@]1(Cc2ccc(F)cc2)CCOc2ccc(Cl)cc21

MIC-UNK-4ce148f7-3
0.214

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COc1cc(Cl)c(Cl)cc1OCCNC(=O)C1C(=O)Nc2cccc(OC)c21

VLA-UNK-eaa804fd-4
0.214

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O=C(CN1CC(O)CC1=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-25
0.213

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CCc1ccc(C(C#N)NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-87
0.213

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CC1(C)CCC(NC(=O)C2CC(=O)N(C3CCS(=O)(=O)C3)C2)c2ccccc21

NJA-MAN-b9fb953f-7
0.213

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

LON-WEI-120e5cf5-17
0.213

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

AAR-POS-5507155c-2
0.213

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

AAR-POS-f650c5f2-4
0.213

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C[C@H]1CN(c2ccc(CNC(=O)CCl)cc2F)C[C@@H](C)O1

MAR-TRE-6a44bbf2-62
0.213

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

LON-WEI-120e5cf5-1
0.213

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

MAR-TRE-6c5ef77a-66
0.213

View
N#CCNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O

MAR-TRE-a3327163-3
0.213

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COc1ccc(C2C(C(=O)Nc3cccnc3)CC(=O)N2C)cc1

MAR-TRE-2fd8122f-50
0.212

View
CCN1C(=O)COC(CNC(=O)c2cncnc2)C1c1ccnn1C

MAR-TRE-be9ff7d2-24
0.212

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COc1ccc(N2CC(C(=O)Nc3cccnc3)CC2=O)c(OC)c1

KEI-TRE-d5e2018a-49
0.212

View
CC(C)(C#N)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

PET-UNK-ff046148-3
0.211

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O=C(CNCC1CC1)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-04c86cea-84
0.211

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C[C@H]1C[C@H](C(=O)Nc2ccc(NC(=O)C3CC3)nc2)CCN1

MAR-TRE-d0525fbf-53
0.211

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N#CCN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1

PET-UNK-162c14b2-2
0.211

View
CCN1C(=O)CC(NC(=O)c2cncnc2)C1c1cccnc1

MAR-TRE-a9136c7b-86
0.210

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CN1C(=O)CC(NC(=O)c2cncnc2)C1c1ccc(F)c(F)c1

MAR-TRE-a9136c7b-2
0.210

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O=C(CCl)N1CCN(C(=O)c2ccc(F)cc2)CC1

DRR-IMP-db50bf6e-1
0.210

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Nc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cn1

MAR-TRE-7f7bb9f0-13
0.210

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O=C(NCc1cc(F)cc(F)c1)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-1
0.209

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O=C1CC(C(=O)NCCCn2cnc3ccccc32)c2ccc(F)cc2N1

TAT-ENA-80bfd3e5-12
0.209

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O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-d0525fbf-32
0.209

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C[C@@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)C1CCNCC1

MAR-TRE-f6f5f473-37
0.208

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 14:01:18 +0000