Molecule Details

MAR-TRE-d0525fbf-10 View Submission
Cn1c(=O)c2cc(NC(=O)CNCC3CC3)cnc2n(C)c1=O
Molecular Properties
SMILES:
Cn1c(=O)c2cc(NC(=O)CNCC3CC3)cnc2n(C)c1=O
MW: 317.15
Fraction sp3: 0.47
HBA: 7
HBD: 2
Rotatable Bonds: 5
TPSA: 98.02
cLogP: -0.43
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-6289252855
MolPort: MolPort-045-575-140

Filter82_pyridinium

Cn1c(=O)c2cc(NC(=O)CN)cnc2n(C)c1=O

MAR-TRE-7f7bb9f0-43
0.657

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Cn1c(=O)c2cc(NC(=O)CCN)cnc2n(C)c1=O

MAR-TRE-67513f76-67
0.629

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Cn1c(=O)c2cc(NC(=O)C[C@@H]3CCCN3)cnc2n(C)c1=O

MAR-TRE-67513f76-70
0.615

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C[C@H](N)CCC(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C

MAR-TRE-67513f76-43
0.608

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

MAR-TRE-7f7bb9f0-66
0.568

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Cn1c(=O)c2cc(NC(=O)[C@@H]3CCCN3)cnc2n(C)c1=O

MAR-TRE-7f7bb9f0-4
0.557

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Cn1c(=O)c2cc(NC(=O)[C@H](N)C3CCOCC3)cnc2n(C)c1=O

MAR-TRE-9c797165-43
0.549

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

MAR-TRE-7f7bb9f0-75
0.524

View
Cn1c(=O)c2cc(NC(=O)[C@H]3C[C@H](F)CN3)cnc2n(C)c1=O

MAR-TRE-7f7bb9f0-2
0.506

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Cc1nn(C)c(C)c1C(=O)C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C

MAR-TRE-67513f76-33
0.500

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C[C@@H]1OCCN[C@@H]1C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C

MAR-TRE-67513f76-41
0.488

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

MAR-TRE-04c86cea-84
0.400

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Cn1c(=O)c2c(ncn2CCCC(=O)Nc2cccnc2)n(C)c1=O

MAR-TRE-2fd8122f-62
0.299

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Cc1noc2ncc(NC(=O)CC[C@H]3CCNC3)cc12

MAR-TRE-74c6519b-49
0.295

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Cn1c(=O)c2c(ncn2CC(=O)Nc2cccnc2)n(C)c1=O

MAR-TRE-9c797165-60
0.290

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Cn1c(=O)c2cc(C#N)c(N)nc2n(C)c1=O

MAR-TRE-6c5ef77a-72
0.272

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Cn1c(=O)c2c(ncn2CCO)n(C)c1=O

MAR-TRE-fffca54f-83
0.269

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CC(C)n1ncc2cc(NC(=O)CCCN3C(=O)CN(C)C3=O)cnc21

MAR-TRE-67513f76-78
0.267

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Cc1nn(C)c2ncc(NC(=O)C3Cc4cc(Cl)ccc4O3)cc12

UNK-UNK-2ede4078-73
0.262

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Cc1noc2ncc(NC(=O)[C@@H]3CC[C@H](CN)O3)cc12

MAR-TRE-7f7bb9f0-64
0.260

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Cn1c(=O)c2ccn(CC(=O)Nc3cccnc3)c2n(C)c1=O

MAR-TRE-9c797165-21
0.260

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Cc1noc2ncc(NC(=O)[C@H](N)C3CCOCC3)cc12

MAR-TRE-67513f76-89
0.260

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Cc1nn(C)c2ncc(NC(=O)c3ccnc4c3nnn4C)cc12

WIL-UNI-2a57d06c-14
0.260

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COc1ncc(NC(=O)CCC2CCNCC2)cc1C(N)=O

MAR-TRE-74c6519b-85
0.258

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Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O

MAR-TRE-fffca54f-33
0.256

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Cc1noc2ncc(NC(=O)[C@@H]3CCCN3)cc12

MAR-TRE-67513f76-95
0.250

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O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cnc2ccccc2c1

MAR-TRE-f6f5f473-67
0.248

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CN(C)c1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-15
0.244

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Cn1c(=O)c2c(ncn2CCCOc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)n(C)c1=O

KAD-UNI-877d7bed-4
0.244

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C[C@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C

MAR-TRE-fffca54f-62
0.244

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O=C(CCl)Nc1cnc(C2CC2)nc1

YOI-UNK-4c10088f-1
0.241

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COc1ncc(NC(=O)[C@@H](N)C2CCOCC2)cc1C(N)=O

MAR-TRE-67513f76-80
0.240

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CNc1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-8
0.239

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

MAR-TRE-67513f76-90
0.239

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Cc1cncc(NC(=O)CNC(=O)CN)c1

MAR-TRE-67513f76-6
0.238

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Cc1nn(Cc2ccccc2)c2ncc(NC(=O)c3ccc4c(c3)C(=O)NC4=O)cc12

COM-UCB-1ef4e90e-2
0.237

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CNc1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-17
0.237

View
CC(C)n1ncc2cc(NC(=O)CCCN3C(=O)NC4(CCCC4)C3=O)cnc21

MAR-TRE-4b834d9a-90
0.236

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CNc1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-19
0.236

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Cc1nnc2c(=O)n(CC(=O)NCC3CC3)c3cccnc3n12

MAR-TRE-4b834d9a-84
0.235

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

MAR-TRE-7f7bb9f0-67
0.235

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COc1ncc(NC(=O)[C@@H]2CC[C@H](CN)O2)cc1C(N)=O

MAR-TRE-67513f76-83
0.235

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Cn1c(=O)n(C)c2nc(NC(=O)CCC(=O)O)ccc21

MAR-TRE-67513f76-58
0.233

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Cn1c(=O)c2c(ncn2CCCC#N)n(C)c1=O

MAR-TRE-6c5ef77a-41
0.233

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Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O

KEI-TRE-fa9ada3e-4
0.233

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Cn1c(=O)c2c(ncn2C[C@H](O)CO)n(C)c1=O

MAR-TRE-fffca54f-49
0.233

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CC(C)n1ncc2cc(NC(=O)[C@H]3CCS(=O)(=O)C3)cnc21

MAR-TRE-3e4e6814-89
0.232

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CC[C@H](N)C(=O)Nc1cnc2onc(C)c2c1

MAR-TRE-67513f76-42
0.231

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COC[C@H](N)C(=O)Nc1cnc(OC)c(C(N)=O)c1

MAR-TRE-67513f76-63
0.231

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

MAR-TRE-3e4e6814-52
0.229

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Nc1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-16
0.227

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Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)Nc2ccc(N)nc2)cc1

MAR-TRE-74c6519b-29
0.225

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

MAR-TRE-4b834d9a-58
0.225

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Cc1nc2cc(NC(=O)Cn3cnc4c(cnn4C)c3=O)ccc2o1

WIL-UNI-2a57d06c-3
0.225

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C[C@H]1CC[C@H](CC(=O)Nc2cccnc2)CC1

MED-UNK-e6e8ef8a-3
0.225

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COc1cccc(NC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1

MAR-TRE-74c6519b-88
0.224

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CS(=O)(=O)c1ccc(NC(=O)CC[C@H]2CCNC2)cn1

MAR-TRE-74c6519b-69
0.223

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COc1ncc(NC(=O)C2CCNCC2)cc1C(N)=O

MAR-TRE-67513f76-17
0.223

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CN1CCN([C@@H](CC(=O)Nc2cccnc2)C(=O)O)CC1

MAR-TRE-9c797165-52
0.223

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

MAR-TRE-9c797165-77
0.222

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Cn1cncc1C1C(CNC(=O)c2cncnc2)CCCN1C1CC1

MAR-TRE-a9136c7b-83
0.221

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COc1ncc(NC(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2)cc1C(N)=O

MAR-TRE-04c86cea-94
0.221

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O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cnc2ccccc2c1

UNK-UNK-2ede4078-83
0.221

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COc1ncc(NC(=O)[C@H]2CCNC2)cc1C(N)=O

MAR-TRE-9c797165-75
0.221

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COc1ncc(NC(=O)[C@H]2CSCN2)cc1C(N)=O

MAR-TRE-67513f76-36
0.221

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COc1cc2ncn(CCCC(=O)Nc3cccnc3)c(=O)c2cc1OC

MAR-TRE-2fd8122f-100
0.220

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Cc1ccc2c(CC(=O)Nc3cnc4ccccc4c3)cc(=O)oc2c1

UNK-UNK-2ede4078-80
0.220

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Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-2
0.220

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CC(=O)N1CCN(CC(=O)Nc2cncc(C)c2)CC1

BEN-DND-6de5dfa0-18
0.220

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Cc1c(N)cncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-1
0.220

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

MAR-TRE-f6f5f473-76
0.219

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Cn1c(=O)n(CC(=O)Nc2cccnc2)c2ccccc21

MAR-TRE-4b834d9a-31
0.219

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CN(C)CC(=O)Nc1ccc(OC2CCNCC2)nc1

MAR-TRE-67513f76-85
0.219

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CO[C@@H](C)C(=O)Nc1cnc2c(c1)C[C@@H](N)CC2

MAR-TRE-7f7bb9f0-98
0.219

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CNC(=O)Nc1cncc(N(CC2CC2)C(=O)c2ccncc2)c1

BEN-BAS-26f6b627-1
0.218

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CC(=O)N(C)C1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-15
0.216

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O=C(NCCc1nnc2c(=O)n(C3CC3)ccn12)c1cncnc1

MAR-TRE-e82e6c98-85
0.216

View
Cc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)o1

MAR-TRE-67513f76-2
0.216

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

MAR-TRE-7f7bb9f0-86
0.215

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

MAR-TRE-4b834d9a-46
0.215

View
CN1CCN(CC(=O)Nc2ccc(Cc3cccc(C(N)=O)c3)nc2)CC1

MAR-TRE-3e4e6814-22
0.215

View
CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NCC2CC2)CC1

SIM-DEM-2843056b-7
0.215

View
O=C(CC1CCCCC1)Nc1c(Cl)ncc2[nH]ncc12

SID-ELM-8b394441-25
0.214

View
O=C(CC1CCCCC1)Nc1c(Cl)ncc2[nH]ccc12

SID-ELM-8b394441-21
0.214

View
COCC1(C(=O)Nc2cnc(OC)c(C(N)=O)c2)CCNCC1

MAR-TRE-67513f76-45
0.214

View
CNC(=O)COC1(CC(=O)Nc2cnccc2C)CCN(C)CC1

SIM-DEM-2d7ee9fd-1
0.214

View
O=C(C[C@H]1CCCC[C@H]1O)Nc1cccnc1

MED-UNK-e6e8ef8a-5
0.213

View
Cc1nnc2c(=O)n(CC(=O)NCC3CCCCC3)c3cccnc3n12

MAR-TRE-b77b7921-16
0.213

View
Cc1ccncc1CC(=O)Nc1cc(C#N)cc(OC2CC(=O)N2)c1

TRY-UNI-bbd40bb4-2
0.213

View
COc1cc2ncn(CCC(=O)Nc3cccnc3)c(=O)c2cc1OC

MAR-TRE-9c797165-95
0.213

View
C[C@H]1CC[C@@H](CCC(=O)Nc2ccc(N)nc2)O1

MAR-TRE-67513f76-14
0.213

View
CC(C)(NC(=O)c1cncnc1)C(=O)NCC1CCCCC1

MAR-TRE-92684b97-83
0.213

View
Cc1ccncc1NC(=O)CC1CCCNC1

EDG-MED-0da5ad92-9
0.213

View
CC(C)n1ncc2cc(NC(=O)CCc3c[nH]c4ccccc34)cnc21

MAR-TRE-b77b7921-67
0.212

View
O=C(CC1CCCCC1)Nc1c(Cl)ncc2ncncc12

SID-ELM-8b394441-19
0.212

View
O=C(CC1CCCCC1)Nc1c(Cl)ncc2nccn12

SID-ELM-8b394441-23
0.212

View
O=C(CNC(=O)c1cncnc1)Nc1ccc2c[nH]nc2c1

MAR-TRE-a9136c7b-51
0.212

View
COc1ccc(NC(=O)CCN2CCN(CC(=O)N(C)C)CC2)cn1

MAR-TRE-67513f76-24
0.212

View
O=C(CC1CCCCC1)Nc1c(F)ncc2[nH]ncc12

SID-ELM-b654bfa2-14
0.212

View
O=C(Cc1cccnc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-1
0.212

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sun, 28 Jun 2020 17:21:47 +0000