Molecule Details

MAR-TRE-b77b7921-30 View Submission
NC1(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)CCCCC1
Molecular Properties
SMILES:
NC1(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)CCCCC1
MW: 317.19
Fraction sp3: 0.56
HBA: 5
HBD: 3
Rotatable Bonds: 3
TPSA: 100.35
cLogP: 0.62
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-4361405125
MolPort: MolPort-045-577-147

COCC1(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)CCNCC1

MAR-TRE-67513f76-12
0.585

View
CC(C)[C@@H](N)C(=O)Nc1ccc(N2CCNC(=O)C2)nc1

MAR-TRE-67513f76-64
0.571

View
O=C1CN(c2ccc(NC(=O)[C@@H]3CCCN3)cn2)CCN1

MAR-TRE-9c797165-13
0.550

View
CC(C)[C@@H](N)C(=O)NCC(=O)Nc1ccc(N2CCNC(=O)C2)nc1

MAR-TRE-7f7bb9f0-37
0.523

View
NC[C@H]1CC[C@@H](C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)O1

MAR-TRE-67513f76-84
0.506

View
N[C@@H](C(=O)Nc1ccc(N2CCNC(=O)C2)nc1)C1CCOCC1

MAR-TRE-9c797165-28
0.506

View
O=C1CN(c2ccc(NC(=O)[C@@H]3COCCN3)cn2)CCN1

MAR-TRE-9c797165-37
0.500

View
Nc1ccccc1CCC(=O)Nc1ccc(N2CCNC(=O)C2)nc1

MAR-TRE-b77b7921-9
0.500

View
O=C1CN(c2ccc(NC(=O)CCC3CCNCC3)cn2)CCN1

MAR-TRE-74c6519b-90
0.500

View
NC1(C(=O)Nc2ccc(N3CCOCC3)nc2)CC1

MAR-TRE-9c797165-69
0.487

View
O=C1CN(c2ccc(NC(=O)CC3C[C@@H]4CC[C@@H](C3)N4)cn2)CCN1

MAR-TRE-4b834d9a-46
0.483

View
O=C1CN(c2ccc(NC(=O)C[C@@H]3COCCN3)cn2)CCN1

MAR-TRE-67513f76-9
0.478

View
Cn1c(=O)c2cc(NC(=O)C3(N)CC3)cnc2n(C)c1=O

MAR-TRE-7f7bb9f0-66
0.297

View
CC(C)[C@@H](N)C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-67513f76-86
0.295

View
CC(C)(C)[C@@H](N)C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-9c797165-83
0.289

View
Nc1ccc(CC(=O)Nc2ccc(N3CCOCC3)nc2)nc1

MAR-TRE-67513f76-60
0.284

View
Nc1ccccc1C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-4b834d9a-64
0.283

View
O=C1CN(c2ccc(CNC(=O)c3cncnc3)cc2)CCN1

MAR-TRE-799db12b-72
0.281

View
N[C@@H](C(=O)Nc1ccc(N2CCOCC2)nc1)C1CCOCC1

MAR-TRE-9c797165-58
0.280

View
CCCCNC(=O)C1CCN(c2ccc(NC(=O)[C@@H]3CCCO3)cn2)CC1

MAR-TRE-d0525fbf-87
0.276

View
O=C1CN(c2ccc(CNC(=O)c3cncnc3)cc2F)CCN1

MAR-TRE-a9136c7b-31
0.275

View
Nc1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cn1

MAR-TRE-b77b7921-63
0.274

View
CCN1CCN(c2ccc(NC(C)=O)cn2)C1=O

MAR-TRE-67513f76-74
0.264

View
CN[C@@H](C(=O)Nc1ccc(N2CCOCC2)nc1)c1cnn(C)c1

MAR-TRE-9c797165-32
0.263

View
CC(C)CC(=O)Nc1ccc(N2CCC(C(=O)NC3CCCCC3)CC2)nc1

MAR-TRE-f6f5f473-76
0.262

View
C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(N)nc1)C2=O

MAR-TRE-04c86cea-62
0.262

View
CC(=O)Nc1ccc(-n2cnc(C(=O)NC(C)C)c2)nc1

MAR-TRE-9c797165-67
0.261

View
O=C(Nc1ccccc1)Nc1ccc(N2CCN(C(=O)Cc3c[nH]c4ncccc34)CC2)nc1

MAK-UNK-de8f6d00-8
0.259

View
Nc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCCC2)cn1

MAR-TRE-f6f5f473-97
0.258

View
CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCCCC3)c2)nc1

MAR-TRE-b77b7921-35
0.255

View
O=C1CN(C(=O)CCC(=O)Nc2nccs2)CCN1

MAR-TRE-fd17a9b8-84
0.253

View
Nc1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cn1

MAR-TRE-74c6519b-53
0.253

View
Cc1cc(N2CCNC(=O)C2)ccc1CNC(=O)c1cncnc1

MAR-TRE-8190bb11-27
0.250

View
COc1ncc(NC(=O)[C@]2(C)CCCCN2)cc1C(N)=O

MAR-TRE-4b834d9a-62
0.250

View
COc1cc(C2(C(=O)Nc3ccc(N)nc3)CCCC2)ccc1C

MAR-TRE-f6f5f473-69
0.250

View
O=C1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccnc3)cc2)CCN1

MAR-TRE-2fd8122f-22
0.248

View
O=C(Nc1cccnc1)C1(n2cnnn2)CCCCC1

MAR-TRE-04c86cea-86
0.247

View
COC(=O)CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3F)cn2)CC1

MAR-TRE-74c6519b-96
0.245

View
CC(=O)Nc1ccc(-n2cnc(C(=O)N3CCC(C(N)=O)CC3)c2)nc1

MAR-TRE-67513f76-53
0.245

View
CC(C)C(=O)Nc1ccc(-n2cnc(C(=O)NC3CCCC3)c2)nc1

MAR-TRE-3e4e6814-57
0.245

View
Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-09b88bf4-4
0.245

View
Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-6de5dfa0-4
0.245

View
COc1ncc(NC(=O)C2(N)CCOCC2)cc1C(N)=O

MAR-TRE-9c797165-41
0.242

View
Cc1ccc(C2(C(=O)Nc3ccc(N)nc3)CCOCC2)cc1

MAR-TRE-f6f5f473-56
0.242

View
CC(=O)Nc1ccc(-n2cnc(C(=O)NCCC3=CCCCC3)c2)nc1

MAR-TRE-b77b7921-92
0.241

View
O=C(CC1(C#CC2CCCN2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-2
0.240

View
COc1cccc(C2(C(=O)Nc3ccc(N)nc3)CCCC2)c1

MAR-TRE-f6f5f473-91
0.240

View
CCNCC1(C(=O)Nc2cccnc2)CCCCC1

PET-SGC-1fc12be1-1
0.239

View
Nc1ccc(NC(=O)[C@@H]2CNC(=O)C2)cn1

MAR-TRE-9c797165-44
0.239

View
Cc1nn(-c2ccc(NC(=O)[C@@H]3CCC(=O)N3)cn2)c(C)c1Cl

MAR-TRE-9c797165-79
0.238

View
O=C(C[C@@]1(C(=O)Nc2cccnc2)CCNC1)Nc1cccnc1

MAR-TRE-7f7bb9f0-46
0.237

View
O=C(CC1(C#CC2CCCCN2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-4
0.236

View
CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCC(C)CC3)c2)nc1

MAR-TRE-b77b7921-95
0.235

View
Nc1ccc(NC(=O)C2(NC(=O)NCc3ccccc3)CCCC2)cn1

MAR-TRE-f6f5f473-90
0.235

View
CC[C@@H](C)NC(=O)c1cn(-c2ccc(NC(C)=O)cn2)cn1

MAR-TRE-67513f76-16
0.235

View
CC(C)CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCCCC3)c2)nc1

MAR-TRE-f6f5f473-98
0.234

View
CCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-9c797165-4
0.232

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

MAR-TRE-9c797165-77
0.231

View
Nc1ccc(NC(=O)CCN2C(=O)CCC2=O)cn1

MAR-TRE-67513f76-99
0.231

View
O=C1CN(C(=O)NCc2ccc(Cl)cc2CN2CCN(C(=O)CCl)CC2)CCN1

STU-CHA-5350f95a-1
0.229

View
O=C1CN(c2nnc(C3CCC(=O)N3)n2CCc2ccsc2)CCN1

KUS-THE-322b9b63-17
0.227

View
CCCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-3e4e6814-58
0.227

View
NCC1(CC(=O)NCC(=O)Nc2cccnc2)CCCCC1

MAR-TRE-04c86cea-81
0.227

View
O=C1CN(C(=O)CCC(=O)Nc2nc3ccccc3s2)CCN1

MAR-TRE-fd17a9b8-54
0.226

View
O=C(CC1(c2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-2
0.226

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

MAR-TRE-4b834d9a-56
0.225

View
CC(=O)Nc1ccc(-n2cnc(C(=O)NCC(C)C)c2)nc1

MAR-TRE-67513f76-21
0.224

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

MAR-TRE-7f7bb9f0-86
0.223

View
Cc1noc(C)c1CCC(=O)Nc1ccc(N)nc1

MAR-TRE-4b834d9a-89
0.223

View
O=C(Nc1ccc(NC(=O)[C@@H]2CCCCN2)cn1)C1CC1

MAR-TRE-04c86cea-85
0.223

View
COc1ccc(NC(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)cn1

MAR-TRE-d0525fbf-99
0.223

View
CC(=O)Nc1ccc(-n2cnc(C(=O)NC[C@@H]3CCCO3)c2)nc1

MAR-TRE-9c797165-16
0.222

View
CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.222

View
Nc1ccc(NC(=O)CCN2CCCS2(=O)=O)cn1

MAR-TRE-9c797165-2
0.221

View
O=C(CC1(Cc2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-6
0.221

View
O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.221

View
O=C(CC1(C#Cc2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-2
0.220

View
O=C(Nc1ccccc1O)C1(C#Cc2ccccn2)CCCCC1

WAR-XCH-b0339bbe-17
0.220

View
Cc1ncc(C2(CC(=O)Nc3cccnc3)CCCCC2)s1

CHR-SOS-f7373dd1-3
0.220

View
Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)NCc4ccco4)CC3)nc2)cc1

MAR-TRE-3e4e6814-13
0.219

View
NS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CCCCC2)cc1

CHR-SOS-70e4c98a-2
0.219

View
CC(=O)Nc1ccc(-n2cnc(C(=O)N[C@H](C)c3ccc(F)cc3)c2)nc1

MAR-TRE-4b834d9a-38
0.219

View
CC(=O)Nc1ccc(-n2cnc(C(=O)NCCc3ccccc3)c2)nc1

MAR-TRE-74c6519b-100
0.219

View
O=C(CC1(c2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-1
0.219

View
O=C(CC1(C#CC2CCNC2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-1
0.217

View
O=C(CC1(S(=O)(=O)NCCc2ccccc2)CCCCC1)Nc1cccnc1

MAK-UNK-b2c98f02-6
0.217

View
Nc1ccc(NC(=O)CCCN2C(=O)CNC2=O)cn1

MAR-TRE-7f7bb9f0-45
0.216

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

CHR-SOS-59746812-5
0.216

View
O=C(Nc1cccnc1)N1CCNCC1

JOH-IMS-62aeb97d-4
0.216

View
CCCCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-74c6519b-50
0.216

View
Nc1ccc(NC(=O)C2(c3cccc(Cl)c3)CCOCC2)cn1

MAR-TRE-04c86cea-78
0.216

View
O=C(CC1(CC(=O)Nc2nccs2)CCCCC1)Nc1cccnc1

MAR-TRE-2fd8122f-32
0.216

View
CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-96
0.215

View
COCC1(C(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)CCNCC1

MAR-TRE-7f7bb9f0-75
0.215

View
CC(C)C(=O)Nc1ccc(-n2cnc(C(=O)NC[C@@H]3CCCO3)c2)nc1

MAR-TRE-9c797165-90
0.214

View
CCC(=O)Nc1ccc(-n2cnc(C(=O)NC[C@@H]3CCCO3)c2)nc1

MAR-TRE-67513f76-1
0.214

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

AAR-POS-f650c5f2-4
0.214

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

AAR-POS-5507155c-2
0.214

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

LON-WEI-120e5cf5-17
0.214

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

LON-WEI-120e5cf5-1
0.214

View

Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 01 Jul 2020 16:01:57 +0000