Molecule Details

MAR-TRE-dab8f6ea-26 View Submission
CSc1ncc(CN2CCCC(CCC(=O)N3CCOCC3)C2)cn1
Molecular Properties
SMILES:
CSc1ncc(CN2CCCC(CCC(=O)N3CCOCC3)C2)cn1
MW: 364.19
Fraction sp3: 0.72
HBA: 6
HBD: 0
Rotatable Bonds: 6
TPSA: 58.56
cLogP: 2.05
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-4441125601
MolPort: MolPort-005-020-708

CSc1ncc(CN2CCC(CCC(=O)N3CCOCC3)CC2)cn1

MAR-TRE-dab8f6ea-41
0.658

View
CN(C)c1ncc(CN2CCC(CCC(=O)N3CCOCC3)CC2)cn1

MAR-TRE-dab8f6ea-37
0.494

View
O=C(CSc1ncccn1)N1CCCC(C(=O)N2CCOCC2)C1

MAR-TRE-dab8f6ea-47
0.347

View
Cc1nc(C2CCCN(CC(=O)N3CCOCC3)C2)cc(N2CCCC2)n1

MAR-TRE-dab8f6ea-33
0.292

View
CC1CCc2c(sc3ncnc(SCC(=O)N4CCOCC4)c23)C1

MAR-TRE-f5c2d31c-53
0.288

View
O=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCOCC1

MAR-TRE-f5c2d31c-64
0.287

View
O=C(C1CCCN1Cc1cnc(C2CCCCC2)nc1)N1CCOCC1

MAR-TRE-dab8f6ea-31
0.280

View
Cc1nccc(N2CCCn3nc(CCC(=O)N4CCOCC4)cc3C2)n1

MAR-TRE-dab8f6ea-42
0.279

View
O=C(CC(=O)N1CCOCC1)NC1CCCCC1

GIA-UNK-3f36037a-1
0.277

View
CCc1nccc(CN2CCC(C(=O)N3CCOCC3)CC2)n1

MAR-TRE-dab8f6ea-45
0.276

View
Cc1ncc2c(n1)C1(CCCN(CC(=O)N3CCOCC3)C1)CC2

MAR-TRE-dab8f6ea-20
0.274

View
O=C(C1CCCN(c2ccncc2)C1)N1CCOCC1

GIA-UNK-30c7cb75-5
0.269

View
CN(C)c1ncc2c(n1)C1(CCCN(CC(=O)N3CCOCC3)C1)CC2

MAR-TRE-dab8f6ea-16
0.269

View
O=C(CCl)N1CCOCC1

MAK-UNK-f983951f-21
0.260

View
CCCCSc1nc(N)cc(N2CCCC(C(=O)N3CCOCC3)C2)n1

MAR-TRE-dab8f6ea-8
0.259

View
O=C(CC(=O)N1CCOCC1)NCc1ccccc1

GIA-UNK-3f36037a-6
0.256

View
O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1cncnc1

MAR-TRE-8190bb11-7
0.255

View
O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)c1cncnc1

MAR-TRE-c317dd82-13
0.255

View
Nc1ncc2c(n1)C1(CCCN(CC(=O)N3CCOCC3)C1)CC2

MAR-TRE-dab8f6ea-18
0.252

View
CCCCSc1nc(N)cc(N2CCC(C(=O)N3CCOCC3)CC2)n1

MAR-TRE-dab8f6ea-27
0.250

View
CC1CN(C(=O)CF)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-7
0.250

View
CNc1ccnc(N2CCC(N3CCCC(C(=O)N4CCOCC4)C3)CC2)n1

MAR-TRE-dab8f6ea-12
0.250

View
O=C(Nc1cnn(CC(=O)N2CCOCC2)c1)c1cncnc1

MAR-TRE-c317dd82-7
0.248

View
O=C(C1CCCN1C(=O)c1ccccc1)N1CCOCC1

GIA-UNK-d2defdc3-6
0.247

View
CC(=O)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-1
0.247

View
COc1cnc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-18
0.245

View
CC(=O)c1cnc(N2CCC(C(=O)N3CCOCC3)CC2)nc1C

MAR-TRE-dab8f6ea-40
0.245

View
N#Cc1ccc(CNC(=O)N2CCOCC2)nc1

PET-SGC-cb83a00c-1
0.245

View
O=C(C1CCN(c2ccncc2)CC1)N1CCOCC1

GIA-UNK-30c7cb75-2
0.244

View
O=C(C1CCCN(c2nccc(-c3cccnc3)n2)C1)N1CCOCC1

MAR-TRE-dab8f6ea-25
0.243

View
CC(C)CN1C(=O)[C@@H](CC(=O)N2CCOCC2)Sc2ncccc21

MAR-TRE-7f7bb9f0-80
0.243

View
Cc1nc2c(N3CCC(C(=O)N4CCOCC4)CC3)ncnc2o1

MAR-TRE-dab8f6ea-13
0.243

View
CC1CN(CN2CCCOCC2)CCN1C(=O)CF

JOH-UNI-27ac80fd-9
0.240

View
CC1CN(C(=O)CCl)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-8
0.240

View
Nc1cc(N2CCC(N3CCCC(C(=O)N4CCOCC4)C3)CC2)ncn1

MAR-TRE-dab8f6ea-19
0.239

View
CC(=O)Nc1cnccc1CC1CCCN(C(=O)NC2CCCCC2)C1

MAK-UNK-f2409524-28
0.236

View
O=C(CF)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-2
0.236

View
O=C(CCl)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-4
0.236

View
O=C(CC(=O)N1CCOCC1)Nc1ccccc1

GIA-UNK-3f36037a-2
0.236

View
O=C(CN1CCCC2(CCc3cnc(-c4ccccc4)nc32)C1)N1CCOCC1

MAR-TRE-dab8f6ea-5
0.235

View
O=C(C1CNCC(C(=O)N2CCN(c3ncccn3)CC2)C1)N1CCOCC1

MAR-TRE-dab8f6ea-30
0.235

View
N#Cc1cnc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-17
0.234

View
CC(=O)N1CCN(CN2CCCOCC2)C(C)C1

JOH-UNI-27ac80fd-5
0.234

View
N#Cc1cnc(SCC(=O)N2CCCC2)nc1N

MAR-TRE-6c5ef77a-8
0.234

View
Cc1ccc(OCC(=O)N2CCN(C3CCCN(C(=O)CCNC(=O)C4CCN(Cc5ccsc5)CC4)C3)CC2)cc1

MAK-UNK-acefcb18-29
0.233

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCCC(=O)N3CCOCC3)cc(Cl)cc21

KAD-UNI-877d7bed-10
0.233

View
O=C(Cc1cncnc1)CN1CCOCC1

MAK-UNK-748f8b7a-11
0.233

View
O=C(CCl)c1ccc(N2CCCOCC2)cn1

JOH-UNI-abdb2f0c-3
0.232

View
O=C(CCl)N1CCN(Cc2cccc(CNC(=O)N3CCOCC3)c2)CC1

TAM-UNI-d1c3dd9f-12
0.231

View
O=C(CNC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1)N1CCOCC1

LUI-IND-a1be81af-2
0.231

View
O=C(O)CCC(CN1CCOCC1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-52
0.230

View
O=C(NC1CCCCC1C(=O)N1CCOCC1)c1ccccc1

GIA-UNK-d2defdc3-5
0.230

View
CC(=O)N1CCN(C(=O)CC[C@@H]2CCC[C@H]2C[C@@H]2CCC[C@H]2[C@H](C)C2CCOCC2)CC1

JON-UNI-2a110085-1
0.229

View
CCC(NC(=O)c1cncnc1)C(=O)N1CCOCC1

MAR-TRE-be9ff7d2-16
0.229

View
O=C(CCl)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-af83ef51-1
0.229

View
CNc1nc(C)cc(N2CCC(N3CCCC(C(=O)N4CCOCC4)C3)CC2)n1

MAR-TRE-dab8f6ea-11
0.228

View
CC(=O)N1CCN(C(=O)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-19
0.226

View
CC(NC(=O)c1cncnc1)C(=O)N1CCOCC1

MAR-TRE-c317dd82-96
0.226

View
C=CC(=O)N1CC(CCN(C(=O)Nc2c(C)ncc(C)c2CCN2CCOCC2)c2cc(C)ccn2)C1

AGN-NEW-5f02c22c-1
0.225

View
C=CC(=O)N1CCN(CN2CCCOCC2)C(C)C1

JOH-UNI-27ac80fd-10
0.224

View
C=CC(=O)N1CCN(CN2CCCOCC2)CC1C

JOH-UNI-27ac80fd-11
0.224

View
Cc1nnc2c(=O)n(CC(=O)N3CCOCC3)c3cccnc3n12

MAR-TRE-7f7bb9f0-29
0.224

View
O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)N1CCOCC1

MAR-TRE-7f7bb9f0-65
0.224

View
CCc1nc(C)c(CC(=O)NC2CCCN(Cc3cccnc3)C2)c(=O)[nH]1

MAR-TRE-c8530538-63
0.224

View
CC(=O)N1CCN(CN2CCCOCC2)CC1C

JOH-UNI-27ac80fd-6
0.223

View
O=C(CCl)NCc1ccc(N2CCOCC2)nc1

MAR-TRE-6a44bbf2-67
0.223

View
O=C(CCl)N1CCN(Cc2cc(Cl)ccc2CNC(=O)N2CCOCC2)CC1

STU-CHA-6cae54d3-1
0.222

View
O=C(c1cc2sccc2s1)N1CCOC(CN2CCOCC2)C1

JAR-KUA-672ec752-1
0.222

View
O=C1NC(=O)C(CCCC(=O)N2CCN(Cc3cccc(F)c3)CC2)N1

VIT-UNK-2a0afa28-1
0.222

View
CCC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-35
0.222

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

MAR-TRE-c317dd82-69
0.221

View
C[C@H](OCC1CCCCC1)c1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-2
0.219

View
O=C(CCl)N1Cc2c(OCCN3CCOCC3)cccc2[C@H](c2cocc2Cl)C1

SEA-TRI-38830027-1
0.218

View
CN1C(=O)[C@H](Cc2cc(O)cc(F)c2)c2cc(F)cc([C@@H]3CN(C(=O)CCl)CCO3)c21

BOG-INS-da52c1c2-1
0.218

View
COC(=O)c1sc(NC(=O)c2cncnc2)c(C(=O)OC)c1CN1CCOCC1

MAR-TRE-c317dd82-27
0.218

View
N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCC(O)CC2)c1

SAD-SAT-f25ee457-4
0.218

View
Cc1nnccc1C(=O)N1CC[C@@H]2OCC[C@@H]2C1

RAF-POL-b61b4b25-8
0.218

View
C[C@H](c1cccc(CN2CCOCC2)c1)N(C)C1CCOCC1

JOH-ILL-da934517-4
0.218

View
O=C(CCC1CCNC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-45
0.217

View
CCCC1COCCN1C(=O)CN1CCN(c2ncccn2)CC1

MAR-TRE-dab8f6ea-44
0.217

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccsc2)[C@H](C(=O)N2CCOCC2)C1

DAN-MCD-3ec20f87-1
0.217

View
O=C(N1CCOCC1)N1C[C@@H]2C[C@]2(C(=O)O)C1

RAF-POL-b61b4b25-1
0.216

View
CCC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-7
0.216

View
O=C(CCl)N1CCC(C(=O)N2CCOC2)CC1

MAK-UNK-704ed37c-3
0.216

View
O=C(NCc1ccc(CN2CCOCC2)o1)c1cncnc1

MAR-TRE-c317dd82-81
0.216

View
C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-359dbb24-1
0.215

View
O=C(CN(Cc1cccnc1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1

SCO-CSI-e30c12ee-1
0.215

View
O=C(Nc1ccc2c(ccn2CC(=O)N2CCOCC2)c1)c1cncnc1

MAR-TRE-c317dd82-45
0.214

View
O=C(CCN1CCOCC1)Nc1cccnc1CNC(=O)NC1CC1

SIM-DEM-2843056b-1
0.214

View
N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

TAM-UNI-d1c3dd9f-1
0.214

View
N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-16
0.214

View
O=C(CCl)N1CCN(c2c(F)cc(OCC3CCOCC3)cc2F)CC1

NIM-UNI-310206f0-9
0.214

View
CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.213

View
O=C(COCC1CCCN1CC(=O)N1CCOCC1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1

SCO-CSI-e56d7cb6-1
0.213

View
CC(=O)N(c1cccc(CN2CCOCC2)c1)c1cnccc1C

SAD-SAT-7d5528d9-3
0.213

View
CC(=O)Nc1cnccc1Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-2
0.213

View
Cc1ccc(CN2CCCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-21
0.213

View
NC(=O)NC[C@@H]1CCCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1

EDJ-MED-d203f206-27
0.213

View
CC1CCN(C(=O)CSc2ncccc2C#N)CC1

MAR-TRE-1c920f6f-10
0.212

View
COC(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-359dbb24-3
0.212

View

Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 11 Jun 2020 10:12:17 +0000