Molecule Details

MAR-TRE-fffca54f-73 View Submission
Nc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O
Molecular Properties
SMILES:
Nc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O
MW: 259.1
Fraction sp3: 0.31
HBA: 4
HBD: 2
Rotatable Bonds: 1
TPSA: 92.5
cLogP: 0.03
Covalent Warhead: ✗
Covalent Fragment: ✗

aniline

phthalimide

Glutarimides

aniline

cycloheximide

analine

Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O

MAR-TRE-fffca54f-18
0.515

View
O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1

MAR-TRE-fffca54f-28
0.435

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O=C1CCC(N2Cc3ccc(C(=O)Nc4cccnc4)cc3C2=O)C(=O)N1

MAR-TRE-2fd8122f-41
0.385

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O=C1CCC(N2Cc3ccc(CNC(=O)c4cncnc4)cc3C2=O)C(=O)N1

MAR-TRE-a9136c7b-4
0.352

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O=C1CCC(N2Cc3cc(CNC(=O)c4cncnc4)ccc3C2=O)C(=O)N1

MAR-TRE-a9136c7b-14
0.344

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O=C1CCC(N2Cc3cc(CC(=O)Nc4cccnc4)ccc3C2=O)C(=O)N1

MAR-TRE-2fd8122f-3
0.333

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)NCCOCCOCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1cccnc1

DAR-DIA-9e4459de-30
0.320

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCC(=O)NCCCCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1cccnc1

DAR-DIA-9e4459de-29
0.313

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)NCCCOCCOCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1cccnc1

DAR-DIA-9e4459de-28
0.311

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCOCCOCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c2cccnc2)cc1

DAR-DIA-9e4459de-26
0.303

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CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCC(=O)NCCCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c2cccnc2)cc1

DAR-DIA-9e4459de-27
0.299

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCCOCCOCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c2cccnc2)cc1

DAR-DIA-9e4459de-25
0.294

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCCOCCOC3=CC=CC4C(=O)N(C5CCC(=O)NC5=O)CC34)c12

DAR-DIA-9e4459de-23
0.241

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

DAR-DIA-9e4459de-5
0.240

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

DAR-DIA-9e4459de-3
0.240

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

DAR-DIA-9e4459de-4
0.233

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCCOC3=CC=CC4CN(C5CCC(=O)NC5=O)C(=O)C34)c12

DAR-DIA-9e4459de-21
0.230

View
O=C1CCC(N2CC3C(NCCCCCCNC(=O)c4ccncc4NC(=O)Cc4cccc(Cl)c4)=CC=CC3C2=O)C(=O)N1

DAR-DIA-9e4459de-1
0.227

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCCOCCNC3=CC=CC4C(=O)N(C5CCC(=O)NC5=O)CC34)c12

DAR-DIA-9e4459de-24
0.221

View
O=C1CCC(N2CC3C(NCCOCCOCCNC(=O)c4ccncc4NC(=O)Cc4cccc(Cl)c4)=CC=CC3C2=O)C(=O)N1

DAR-DIA-9e4459de-2
0.219

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COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCNC3=CC=CC4CN(C5CCC(=O)NC5=O)C(=O)C34)c12

DAR-DIA-9e4459de-17
0.218

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCCC(=O)NC3=CC=CC4CN(C5CCC(=O)NC5=O)C(=O)C34)c12

DAR-DIA-9e4459de-20
0.214

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O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]12

MAR-TRE-e86a56b5-57
0.205

View
O=C1CCC(N2CC3C=CC=C(NC(=O)CCC(=O)Nc4ccc5c(NC(=O)C6CCOc7ccc(Cl)cc76)cncc5c4)C3C2=O)C(=O)N1

DAR-DIA-9e4459de-16
0.201

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Nc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)N(CC(=O)N3CC[C@H]4COC[C@H]4C3)C1=O)C2

MEL-NAT-8c3652c8-7
0.198

View
O=C1C[C@@H](N2C[C@]3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc32)N1

JAG-UCB-f37eaa14-6
0.198

View
O=C1CCC(N2CC3C=CC=C(NCOCCOc4ccc5c(NC(=O)C6CCOc7ccc(Cl)cc76)cncc5c4)C3C2=O)C(=O)N1

DAR-DIA-9e4459de-14
0.197

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

DAR-DIA-9e4459de-10
0.197

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O=C(NCCN1CCc2c(Cl)cccc2C1=O)c1cncnc1

MAR-TRE-8190bb11-64
0.196

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCCOC3=CC=CC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C34)c12

DAR-DIA-9e4459de-22
0.196

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
0.194

View
O=C1C=C2CCN(C(=O)c3ccc4c(c3)OCO4)C2CC1

JOH-UNI-e19b918c-6
0.194

View
O=C1CCC(N2CC3C(NCOCCOCCOc4ccc5c(NC(=O)C6CCOc7ccc(Cl)cc76)cncc5c4)=CC=CC3C2=O)C(=O)N1

DAR-DIA-9e4459de-12
0.194

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

DAR-DIA-9e4459de-9
0.191

View
O=C1CCc2cc(C(=O)N3CCC(C4CCNC4)CC3)ccc2N1

LON-WEI-b2874fec-4
0.189

View
Nc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cn1

MAR-TRE-67513f76-3
0.189

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCOCNC3=CC=CC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C34)c12

DAR-DIA-9e4459de-18
0.188

View
O=C1CC[C@H](C(=O)Nc2cccc(Br)c2)N1

JAG-UCB-ef2c0e8e-2
0.185

View
O=C1CCCN1c1cccc(-c2noc(-c3ccnc4[nH]ccc34)n2)c1

COM-UCB-1ef4e90e-23
0.185

View
CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O

MAR-TRE-fffca54f-17
0.184

View
O=C(CN1C(=O)c2ccccc2/C1=N\O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-43
0.183

View
O=C1Nc2ccc(-c3ccc(Cl)cc3)cc2C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]12

BRU-UNI-418e22dc-6
0.183

View
O=C1CCC(N2C(=O)C3C=CC=C(NCCCCCCNC(=O)c4ccncc4NC(=O)Cc4cccc(Cl)c4)C3C2=O)C(=O)N1

DAR-DIA-9e4459de-6
0.182

View
COc1ccccc1OCCNC(=O)c1cc(=O)[nH]c2cccc(OCCCC(=O)NC3=CC=CC4C(=O)N(C5CCC(=O)NC5=O)C(=O)C34)c12

DAR-DIA-9e4459de-19
0.182

View
O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)NC3CCCCC3)C[C@H]12

BRU-UNI-248b30bc-7
0.179

View
O=C1CC(NC(=O)Cc2cccc(Cl)c2)C(=O)N1

MIC-UNK-fc94cdb5-1
0.179

View
O=C1CC(c2cccc(NC(=O)c3cncnc3)c2)CC(=O)N1

MAR-TRE-9d18ae8c-2
0.178

View
O=C1CC(Cc2ccc(NC(=O)c3cncnc3)cc2)C(=O)N1

MAR-TRE-9d18ae8c-29
0.178

View
O=C1CCC(N2C(=O)C3C=CC=C(NCCOCCOCCNC(=O)c4ccncc4NC(=O)Cc4cccc(Cl)c4)C3C2=O)C(=O)N1

DAR-DIA-9e4459de-7
0.177

View
O=C(Nc1cncc2ccccc12)C1CN([C@H]2CCNC2=O)C(=O)c2ccc(Cl)cc21

RAL-THA-8f106089-4
0.177

View
O=C(Nc1cncc2ccccc12)C1CN(C2CCNC2=O)C(=O)c2ccc(Cl)cc21

EDJ-MED-43f8f7d6-7
0.177

View
O=C(Nc1cncc2ccccc12)C1CN(C2CCNC2=O)C(=O)c2ccc(Cl)cc21

EDJ-MED-12c4873b-6
0.177

View
O=C(Nc1cncc2ccccc12)C1CN([C@@H]2CCNC2=O)C(=O)c2ccc(Cl)cc21

RAL-THA-8f106089-3
0.177

View
O=C1CN(CC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-28398581-8
0.176

View
O=C1C[C@@H]2CC[C@H](C1)N2c1ncnc2[nH]ccc12

RAF-POL-950dada1-7
0.176

View
O=C1CC(c2ccc(NC(=O)c3cncnc3)cc2)CC(=O)N1

MAR-TRE-9d18ae8c-15
0.174

View
COC(=O)[C@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O

MAR-TRE-e86a56b5-84
0.174

View
C=CC(=O)N1CCC(C(=O)N2CCc3c(cccc3S(N)(=O)=O)C2)CC1

SAD-SAT-b55127ae-9
0.173

View
Nc1ncc2c(n1)CC(c1ccco1)CC2=O

MAR-TRE-f5c2d31c-31
0.172

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N[C@@H]1CCC[C@@H]1CC(=O)N1CC(=O)Nc2cnccc21

MAR-TRE-b77b7921-96
0.172

View
O=C1CN(c2c[nH]nc2CCl)C(=O)N1

MAR-TRE-423310b6-51
0.171

View
O=C1CCC(N2C(=O)C3C=CC=C(NCOCCOc4ccc5c(NC(=O)C6CCOc7ccc(Cl)cc76)cncc5c4)C3C2=O)C(=O)N1

DAR-DIA-9e4459de-13
0.171

View
O=C(O)[C@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O

MAR-TRE-e86a56b5-5
0.170

View
O=C1CCC(N2C(=O)C3C=CC=C(NC(=O)CCC(=O)Nc4ccc5c(NC(=O)C6CCOc7ccc(Cl)cc76)cncc5c4)C3C2=O)C(=O)N1

DAR-DIA-9e4459de-15
0.170

View
CC(=O)Nc1cccc(N2CCCC2=O)n1

MAK-UNK-7a704a63-4
0.169

View
CC(=O)Nc1cccc(N2CCCC2=O)n1

MAK-UNK-c8c8f7e2-9
0.169

View
NCCNC(=O)N1CC(=O)Nc2ccccc2C1

RAF-POL-9fce0577-2
0.169

View
O=C1CN(C(=O)CSc2ccc3c(c2)CCC3)C2(CCCCC2)C(=O)N1

NJA-MAN-b8640440-3
0.168

View
O=C1CCCN1Cc1cccc(-c2noc(-c3ccnc4[nH]ccc34)n2)c1

COM-UCB-8c7d23dc-14
0.168

View
CC(=O)Nc1cccc(N2CCCC2N)c1

MAK-UNK-c8c8f7e2-21
0.167

View
O=C1CCC(N2C(=O)C3C=CC=C(NCOCCOCCOc4ccc5c(NC(=O)C6CCOc7ccc(Cl)cc76)cncc5c4)C3C2=O)C(=O)N1

DAR-DIA-9e4459de-11
0.167

View
O=C1CC(c2ccc(S(=O)(=O)NCc3ccco3)cc2)CN1

MAR-TRE-fd17a9b8-21
0.167

View
O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)C(=O)N1

MIC-UNK-fc94cdb5-2
0.167

View
O=C1C=CC2Cc3cc4c(cc3CN12)OCO4

JOH-UNI-e19b918c-14
0.167

View
NC(=O)c1cccc(NC(=O)[C@@]2(c3ccccc3)CCC(=O)NC2)c1

MEL-NAT-8c3652c8-5
0.167

View
C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CCN2C(=O)c3ccccc3C2=O)C1=O

MAR-TRE-e86a56b5-4
0.165

View
CC(O)(CCCC1NC(=O)NC1=O)N1CCN(Cc2cccc(F)c2)CC1

VIT-UNK-2a0afa28-2
0.165

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

MAR-TRE-9c797165-79
0.165

View
O=C1Cc2c(cccc2CN2CCN(C(=O)CCl)CC2)CCN1

TAM-UNI-d1c3dd9f-14
0.165

View
O=c1[nH]nc(SCc2cccc(Br)c2)n1C1CC1

KRI-MAR-d2e3ef86-1
0.165

View
CC(C)CC(C(=O)NCc1ccc(CN2CCOCC2)o1)N1Cc2ccccc2C1=O

MAT-POS-ea426761-62
0.164

View
O=C1CC[C@@H](C(=O)C[C@@H]2CCN(Nc3ccccc3)[C@H](c3ccccc3)C2)CN1

LUI-IND-a1be81af-1
0.163

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

RAL-MED-2de63afb-9
0.163

View
O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccc(C(=O)O)cc1

MAR-TRE-fd17a9b8-91
0.163

View
O=C1NC(=S)N[C@H]1Cc1ccc2c(c1)OCO2

MAR-TRE-e86a56b5-96
0.163

View
O=C1CC[C@@H](C(=O)Nc2cccc(Cl)c2)CN1

JAG-UCB-ef2c0e8e-10
0.163

View
Nc1nn(C(=O)C2CCOc3ccc(Cl)cc32)c2cccnc12

ALP-POS-6495d03e-4
0.162

View
CC(NC(=O)c1cncnc1)c1cccc(N2CCCC2=O)c1

MAR-TRE-799db12b-49
0.162

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CC(NC(=O)c1cncnc1)c1cccc(N2CCOC2=O)c1

MAR-TRE-799db12b-45
0.162

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O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1

MAR-TRE-2fd8122f-27
0.160

View
O=C(CSc1ccccn1)N(c1cn[nH]c(=O)c1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-53
0.160

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O=C1CCC(c2nnc(N3CCCC3)n2CCNC(=O)c2cccs2)N1

KUS-THE-322b9b63-2
0.160

View
c1cc(CN2CCOCC2)cc(C2Cc3ccncc3N2)c1

SAD-SAT-7d5528d9-14
0.160

View
Nc1cncc2c1CCCC21CCN(c2cccc(Cl)c2)C1=O

DAR-DIA-5a24bef0-12
0.160

View
O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1CCCO1

NJA-MAN-b8640440-22
0.160

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CN1CCc2cccc3cncc(c23)NC(=O)C2CN(CC1=O)Cc1ccccc12

MAT-UNK-1d9ee2ed-1
0.159

View
O=c1[nH]nc(SC2c3ccccc3-c3ccccc32)n1C1CC1

KRI-MAR-d2e3ef86-18
0.159

View
CC(=S)N(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-8
0.159

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CSC1CCCN1c1cccc(NC(C)=O)c1

MAK-UNK-7a704a63-15
0.159

View
CC(NC(=O)Nc1ccn2ccnc2c1)c1ccc2[nH]c(=O)oc2c1

WIL-UNI-2a57d06c-42
0.159

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 27 Jun 2020 14:49:17 +0000