Molecule Details

MAR-TRE-fd17a9b8-84 View Submission
O=C1CN(C(=O)CCC(=O)Nc2nccs2)CCN1
Molecular Properties
SMILES:
O=C1CN(C(=O)CCC(=O)Nc2nccs2)CCN1
MW: 282.08
Fraction sp3: 0.45
HBA: 5
HBD: 2
Rotatable Bonds: 4
TPSA: 91.4
cLogP: -0.18
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-3832401750
MolPort: MolPort-008-332-574

aminothiazole

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

MAR-TRE-fd17a9b8-54
0.557

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CN(CCC#N)CC(=O)Nc1nccs1

MAR-TRE-6c5ef77a-61
0.338

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

MAR-TRE-e86a56b5-26
0.337

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Cc1cc(C)c(C#N)c(SCC(=O)Nc2nccs2)n1

MAR-TRE-a3327163-29
0.333

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N#Cc1cccnc1SCC(=O)Nc1nccs1

MAR-TRE-a3327163-15
0.333

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O=C(CCCC(=O)N1CCC(c2noc3ccc(F)cc23)CC1)Nc1nccs1

MAR-TRE-fd17a9b8-48
0.330

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

MAR-TRE-e86a56b5-13
0.330

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N#Cc1cnc(SCC(=O)Nc2nccs2)nc1N

MAR-TRE-6c5ef77a-22
0.314

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CC(=O)c1cc(C#N)c(SCC(=O)Nc2nccs2)nc1C

MAR-TRE-6c5ef77a-68
0.308

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N#Cc1cc2c(nc1SCC(=O)Nc1nccs1)CCCCC2

MAR-TRE-1c920f6f-58
0.299

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

MAR-TRE-74c6519b-90
0.298

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N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1nccs1

MAR-TRE-0fda4e82-63
0.293

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

MAR-TRE-2fd8122f-32
0.286

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

STU-CHA-5350f95a-1
0.283

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

MAR-TRE-b77b7921-9
0.276

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Cn1c(SCC(=O)Nc2nccs2)nnc1C(O)c1ccccc1

MAR-TRE-fd17a9b8-43
0.274

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CC(Sc1ncccc1C#N)C(=O)Nc1nccs1

MAR-TRE-6c5ef77a-40
0.267

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Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-09b88bf4-4
0.264

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Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-6de5dfa0-4
0.264

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

MAR-TRE-67513f76-64
0.253

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NC1(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)CCCCC1

MAR-TRE-b77b7921-30
0.253

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

MAR-TRE-7f7bb9f0-37
0.253

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

MAR-TRE-4b834d9a-46
0.250

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

MAR-TRE-67513f76-9
0.248

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O=C1CN(C(=O)NCc2ccc(Cl)cc2CN2CC3CC2CN3C(=O)CCl)CCN1

MAK-UNK-10799360-8
0.245

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NCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-43
0.245

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

MAR-TRE-67513f76-12
0.242

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

MAR-TRE-9c797165-28
0.240

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

MAR-TRE-67513f76-84
0.240

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

MAR-TRE-3159af1a-45
0.238

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NCCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-42
0.235

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O=C1CN(C(=O)CCl)CN1

SAD-SAT-edc8a235-10
0.232

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

MAR-TRE-9c797165-13
0.232

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

KUS-THE-322b9b63-17
0.231

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3nccs3)s2)CC1

NIM-UNI-05f93fcc-13
0.228

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Cn1ccnc1[C@H]1CNCCN1CCC(=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-30
0.223

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CNCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-19
0.222

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

MAR-TRE-799db12b-72
0.221

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Cn1ccn(C(Cc2nccs2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-48
0.221

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

MAR-TRE-9c797165-37
0.220

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

MAR-TRE-7f7bb9f0-45
0.220

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

MAR-TRE-a9136c7b-31
0.218

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Cc1ccncc1NC(=O)CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-3
0.218

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NC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-2
0.217

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CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CNc1nccs1

MAT-POS-b5746674-67
0.217

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NC1(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)CC1

MAR-TRE-3159af1a-65
0.216

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

MAR-TRE-74c6519b-49
0.216

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CC(C)CC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(=O)Nc1nccs1

UNK-CYC-68f84b31-10
0.216

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O=C(Nc1ccccc1)N1CCc2sccc2C1

JAG-SYN-9c2cd0bd-6
0.216

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CNCCCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-35
0.216

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

MAR-TRE-2fd8122f-22
0.214

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Cc1nc(Cn2c(C3CCC(=O)N3)nnc2N2CCNC(=O)C2)sc1C

KUS-THE-322b9b63-21
0.214

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

MAR-TRE-fd17a9b8-24
0.214

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Cc1cn2cc(NC(=O)CC[C@H]3CCNC3)ccc2n1

MAR-TRE-3e4e6814-88
0.213

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Cc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-26
0.213

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CC(=O)Nc1cnccc1CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-2
0.212

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O=C(Cc1c[nH]c2ncccc12)N1CCCC(N2CCNCC2=O)C1

MAR-TRE-3159af1a-16
0.211

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NS(=O)(=O)CCC(=O)Nc1cscc1CN1CCC(O)CC1

MAK-UNK-1cb0e944-3
0.211

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NS(=O)(=O)CCC(=O)Nc1cscc1CN1CCC(O)CC1

MAK-UNK-5e88aa6a-5
0.211

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O=C(CC[C@H]1CCNC1)Nc1cccnc1-n1cncn1

MAR-TRE-74c6519b-95
0.210

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O=C(O)CCC(=O)N1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1

ZAC-MCD-2bc172dc-1
0.209

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

MAR-TRE-74c6519b-69
0.209

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O=C(Nc1cccnc1)c1ccc(S(=O)(=O)Nc2nccs2)cc1

MAR-TRE-2fd8122f-34
0.208

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O=C1CN(CCO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCN1

ED_-GRI-5b13fbe2-31
0.208

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

MAR-TRE-67513f76-99
0.207

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CN1CCN(C(=O)Nc2c[nH]c3ncccc23)CC1

SID-ELM-1f105489-9
0.207

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Cn1ccnc1SCC(=O)Nc1sccc1C#N

MAR-TRE-a3327163-61
0.207

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CN1CCN(C(=O)Cc2c[nH]c3ncncc23)CC1

SID-ELM-1f105489-1
0.207

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20
0.207

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O=C(CC[C@H]1CCNC1)Nc1cccnc1-n1cccn1

MAR-TRE-3e4e6814-81
0.206

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Cc1nnc(Cn2c(C3CCC(=O)N3)nnc2N2CCNC(=O)C2)s1

KUS-THE-322b9b63-22
0.206

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

MAR-TRE-8190bb11-27
0.206

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O=C(CCl)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAT-POS-ee51dedd-2
0.205

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O=C(Nc1cccnc1)N1CCNCC1

JOH-IMS-62aeb97d-4
0.205

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Cn1ccnc1C1CNCCN1C(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-2
0.204

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CN1CCN(C(=O)Cc2c(F)[nH]c3ncccc23)CC1

SID-ELM-1f105489-3
0.202

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CN1CCN(C(=O)Nc2c(F)[nH]c3ncccc23)CC1

SID-ELM-1f105489-12
0.202

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CC(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(C)CC3)cc1

MAT-POS-b5746674-25
0.202

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O=C(Nc1cccc(S(=O)(=O)Nc2nccs2)c1)c1cncnc1

MAR-TRE-66ac689e-10
0.202

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

MAR-TRE-fd17a9b8-67
0.202

View
O=C(Cc1c[nH]c2ncccc12)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

SWA-SYN-6423ea73-4
0.202

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O=C(Cc1c[nH]c2ncccc12)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

SWA-SYN-d2e6fa14-4
0.202

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O=C1CN(S(=O)(=O)c2cccc(CNC(=O)c3cncnc3)c2)CCN1

MAR-TRE-799db12b-9
0.200

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CN1CCN(C(=O)Cc2c(Cl)[nH]c3ncccc23)CC1

SID-ELM-1f105489-6
0.200

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CN1CCN(C(=O)Nc2c[nH]c3nccnc23)CC1

SID-ELM-1f105489-11
0.200

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O=C(CCl)N1CCCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-76ad4ac9-13
0.200

View
O=C(CCl)N1CCCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03406596-5
0.200

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

DAR-DIA-842b4336-23
0.200

View
O=C(CC1CCCN1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-81
0.198

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Cc1cnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-20
0.198

View
O=C1CC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CCN1

GIA-UNK-20b63697-9
0.198

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CN1CCN(C(=O)Cc2c(F)[nH]c3nccnc23)CC1

SID-ELM-1f105489-5
0.198

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

MAR-TRE-9c797165-2
0.198

View
O=C1CN(c2nnc(C3CCC(=O)N3)n2CCn2cc(Cl)cn2)CCN1

KUS-THE-322b9b63-7
0.196

View
Cc1ccncc1NCC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-6
0.196

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(C(N)=O)C1

NIC-BIO-ec630548-4
0.196

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Cc1nc2c(c(=O)[nH]1)CCN(C(=O)CCc1cccnc1)C2

MAR-TRE-c8530538-64
0.196

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CC(=O)Nc1cnccc1C(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-1
0.196

View
Cc1csc(NC(=O)CSc2ncccc2C#N)n1

MAR-TRE-6c5ef77a-14
0.196

View
NC(CN1CCN(C(=O)CCl)CC1)C(=O)Nc1ccsc1

MAK-UNK-e4a48a85-1
0.196

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 13 Aug 2020 16:20:31 +0000