Molecule Details

MAR-TRE-67513f76-78 View Submission
CC(C)n1ncc2cc(NC(=O)CCCN3C(=O)CN(C)C3=O)cnc21
Molecular Properties
SMILES:
CC(C)n1ncc2cc(NC(=O)CCCN3C(=O)CN(C)C3=O)cnc21
MW: 358.18
Fraction sp3: 0.47
HBA: 6
HBD: 1
Rotatable Bonds: 6
TPSA: 100.43
cLogP: 1.62
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-5955525105
MolPort: MolPort-009-403-492

hydantoin

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

MAR-TRE-4b834d9a-90
0.651

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

MAR-TRE-b77b7921-67
0.459

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

MAR-TRE-3e4e6814-89
0.455

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CC(C)n1ncc2cc(NC(=O)C3COc4ccc(Cl)cc4C3)cnc21

UNK-UNK-2ede4078-71
0.406

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

MAR-TRE-67513f76-43
0.330

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

MAR-TRE-7f7bb9f0-45
0.326

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

MAR-TRE-67513f76-67
0.319

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

MAR-TRE-f6f5f473-67
0.307

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

MAR-TRE-7f7bb9f0-43
0.300

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O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cnc2ccccc2c1

MAR-TRE-f6f5f473-83
0.283

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

MAR-TRE-67513f76-99
0.275

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

MAR-TRE-2fd8122f-62
0.269

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Cn1c(=O)c2cc(NC(=O)CNCC3CC3)cnc2n(C)c1=O

MAR-TRE-d0525fbf-10
0.267

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COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)Nc3nccs3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-13
0.263

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

MAR-TRE-7f7bb9f0-66
0.258

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

MAR-TRE-67513f76-70
0.257

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

MAR-TRE-74c6519b-49
0.252

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

MAR-TRE-7f7bb9f0-75
0.252

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Cn1cc(NC(=O)Cc2cc3cccnc3[nH]2)cn1

DAR-DIA-842b4336-23
0.250

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

MAR-TRE-2fd8122f-100
0.241

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O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccnc1

KEI-TRE-d5e2018a-21
0.240

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COC(=O)CN1C(=O)CN(c2nc(C)cc(C)n2)C1=O

MAR-TRE-f5c2d31c-62
0.239

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

UNK-UNK-2ede4078-73
0.237

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

MAR-TRE-7f7bb9f0-2
0.236

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O=C(CCCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-4b834d9a-97
0.234

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

MAR-TRE-9c797165-43
0.231

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COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccnc3)C2=O)cc1

KEI-TRE-d5e2018a-63
0.231

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

MAR-TRE-74c6519b-85
0.231

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccc2c1

ALP-POS-3b848b35-3
0.230

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O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)Nc1cccnc1

MAR-TRE-4b834d9a-82
0.229

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O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)Nc1cccnc1

MAR-TRE-fd17a9b8-39
0.229

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CC(C)n1ncc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

MIC-UNK-f2576da4-1
0.229

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

MAR-TRE-7f7bb9f0-4
0.229

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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
0.229

View
COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)NC3CC3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-14
0.227

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COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)Nc3nccs3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-26
0.224

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Nc1ccc(NC(=O)CCN2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cn1

MAR-TRE-7f7bb9f0-14
0.223

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O=C1CCC(N2CC3C(NCCCCCC(=O)Nc4cncc(NC(=O)Cc5cccc(Cl)c5)c4)=CC=CC3C2=O)C(=O)N1

DAR-DIA-9e4459de-3
0.221

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CC(C)n1ncnc1NC(=O)[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-c61058a9-5
0.221

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Cn1ncc2c(=O)[nH]c(CCC(=O)Nc3cccnc3)nc21

MAR-TRE-2fd8122f-80
0.220

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

UNK-UNK-2ede4078-83
0.220

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Cc1cc(C)cc(NC(=O)Cc2cnn(C)c2C)c1

JAG-UCB-a3ef7265-13
0.220

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COc1ccc(N(CCCC(=O)Nc2cccnc2)S(C)(=O)=O)cc1

KEI-TRE-d5e2018a-92
0.219

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CC(C)(C)n1ncc2c(=O)n(CCC(=O)Nc3cccnc3)cnc21

MAR-TRE-9c797165-87
0.218

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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
0.218

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CC(C)OCCCC(=O)Nc1ccc(C(N)=O)cc1

KEN-ILL-f8fa3277-4
0.217

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.216

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CC(C)c1cc(=O)n2c(n1)SC[C@H]2CC(=O)Nc1cccnc1

MAR-TRE-9c797165-22
0.214

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

WIL-UNI-2a57d06c-3
0.214

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

MAR-TRE-4b834d9a-58
0.214

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

MAR-TRE-9c797165-2
0.212

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

MAR-TRE-67513f76-24
0.212

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COc1ccc(NC(=O)CCc2ccc3c(c2)CN(C(=O)NC(C)C)CCO3)cn1

MAR-TRE-3e4e6814-9
0.211

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Nc1ccc(NC(=O)Cc2csc(N3CCCC3=O)n2)cn1

MAR-TRE-67513f76-35
0.211

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Cc1ccc(CNC(=O)CCCN2C(=O)CSc3ncccc32)cc1

MAR-TRE-74c6519b-98
0.211

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COc1cccc(NC(=O)CCN2C(=O)[C@@H]3Cc4cc(OC)c(OC)cc4CN3C2=O)c1

MAR-TRE-e86a56b5-43
0.210

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

MAR-TRE-9c797165-52
0.210

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COc1ccc(NC(=O)CCc2cc(OC)c(OC)c(OC)c2)cn1

MAR-TRE-4b834d9a-78
0.210

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COc1cc(CCC(=O)Nc2ccc(N)nc2)cc(OC)c1OC

MAR-TRE-3e4e6814-39
0.210

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

MAR-TRE-7f7bb9f0-67
0.210

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O=C(CCl)Nc1cnc(C2CC2)nc1

YOI-UNK-4c10088f-1
0.209

View
CN1CC(C(=O)Nc2cnn(C)c2C2CC2)Cc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-11
0.209

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Cc1cc(NC(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)no1

MAR-TRE-fd17a9b8-55
0.209

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

MAR-TRE-74c6519b-90
0.209

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

UNK-UNK-2ede4078-80
0.209

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

MAR-TRE-9c797165-77
0.208

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CN[C@@H](C(=O)NCCC(=O)Nc1cccnc1)c1cnn(C)c1

MAR-TRE-9c797165-57
0.208

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Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)Nc3cccnc3)nc21

MAR-TRE-2fd8122f-93
0.207

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Cn1ncc2cc(C(=O)NNc3nc4cccnc4s3)cnc21

WIL-UNI-2a57d06c-7
0.207

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O=C(CCCN1C(=O)CSc2ncccc21)NC[C@@H]1CCCO1

MAR-TRE-9c797165-50
0.207

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O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccccc1Br

MAR-TRE-3e4e6814-97
0.207

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O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccc2c(c1)OCO2

MAR-TRE-d0525fbf-80
0.207

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Cc1cc(C)nc(-n2nc(C)c(C#N)c2NC(=O)C(C)C)n1

MAT-POS-b5746674-125
0.206

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O=C(Cn1ncc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-11
0.206

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

MAR-TRE-7f7bb9f0-98
0.206

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CC(C)c1noc(CCC(=O)Nc2ccc(N)nc2)n1

MAR-TRE-7f7bb9f0-99
0.206

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COc1ccc(CCC(=O)Nc2ccc(N)nc2)cc1OC

MAR-TRE-74c6519b-46
0.206

View
O=C1CCC(N2C(=O)C3C=CC=C(NCCCCCC(=O)Nc4cncc(NC(=O)Cc5cccc(Cl)c5)c4)C3C2=O)C(=O)N1

DAR-DIA-9e4459de-8
0.206

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N#Cc1cncc(NC(=O)Cn2ncc3ccccc32)c1

BEN-DND-61647d40-1
0.206

View
COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(F)cc1)[C@H](C(=O)O)C2

MAR-TRE-e86a56b5-38
0.206

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COc1ccc(NC(=O)CCN2C(=O)c3ccncc3C2=O)cn1

MAR-TRE-67513f76-48
0.206

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O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccccc1

MAR-TRE-3e4e6814-84
0.205

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

MAR-TRE-7f7bb9f0-37
0.205

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

MAR-TRE-d0525fbf-99
0.205

View
O=C(CCCN1C(=O)CSc2ncccc21)NCc1cccc(Cl)c1

MAR-TRE-4b834d9a-66
0.205

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

COM-UCB-1ef4e90e-2
0.205

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

MAR-TRE-67513f76-63
0.204

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

MAR-TRE-67513f76-42
0.204

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O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)Nc1ccccn1

MAR-TRE-fd17a9b8-67
0.204

View
CC(C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cnccn1

BAR-COM-4e090d3a-53
0.204

View
Cc1csc(NC(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)n1

MAR-TRE-fd17a9b8-24
0.204

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

MAR-TRE-7f7bb9f0-86
0.202

View
COc1cc(CCC(=O)Nc2ccc(N)nc2)cc(OC)c1

MAR-TRE-3e4e6814-87
0.202

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

MAR-TRE-f6f5f473-37
0.202

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

ALP-POS-c0ee8219-15
0.202

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COc1ccc(CCC(=O)Nc2ccc(-n3cc(Br)cn3)nc2)cc1OC

MAR-TRE-74c6519b-67
0.202

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COc1ccc(CCC(=O)Nc2ccc(-n3cc(Cl)cn3)nc2)cc1OC

MAR-TRE-74c6519b-82
0.202

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CC(C)n1ncnc1NC(=O)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-16
0.200

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COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)O)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-89
0.200

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

WIL-UNI-2a57d06c-14
0.200

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sun, 28 Jun 2020 16:41:32 +0000