Molecule Details

MAR-TRE-7f7bb9f0-79 View Submission
COCc1nc2c(NC(=O)CNC(C)=O)cccn2n1
Molecular Properties
SMILES:
COCc1nc2c(NC(=O)CNC(C)=O)cccn2n1
MW: 277.12
Fraction sp3: 0.33
HBA: 6
HBD: 2
Rotatable Bonds: 5
TPSA: 97.62
cLogP: -0.05
Covalent Warhead: ✗
Covalent Fragment: ✗

Dipeptide

COCc1nc2c(NC(=O)Cc3cccs3)cccn2n1

MAR-TRE-74c6519b-97
0.595

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COCc1nc2c(NC(=O)C3CCCCC3)cccn2n1

MAR-TRE-04c86cea-82
0.554

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COCc1nc2c(NC(=O)[C@@H]3CCCO3)cccn2n1

MAR-TRE-7f7bb9f0-32
0.526

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Cc1nc2c(NC(=O)Cc3c(C)noc3C)cccn2n1

MAR-TRE-67513f76-25
0.369

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Cc1ccncc1NC(=O)CNC(=O)c1nnc2ccccn12

GAB-REV-70cc3ca5-2
0.258

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COCc1cc(C)nc(SCC(=O)Nc2ccccc2O)c1C#N

MAR-TRE-a3327163-18
0.255

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Cc1ccc(NC(=O)CNC(=O)CN)c(C)n1

MAR-TRE-9c797165-82
0.253

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CCc1ccccc1NC(=O)CNC(=O)CCl

MAR-TRE-6a44bbf2-97
0.253

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Cc1ccncc1NC(=O)CNC(=O)Cc1cccnc1

GAB-REV-70cc3ca5-13
0.253

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CC(C)[C@@H](N)C(=O)NCC(=O)Nc1cccnc1-n1cccn1

MAR-TRE-67513f76-30
0.245

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Cc1cccc(NC(=O)CNC(=O)c2cncnc2)c1C

MAR-TRE-9d18ae8c-48
0.239

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Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cncnc1

MAR-TRE-a9136c7b-28
0.236

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Cc1nc(C)c(CC(=O)NCc2cccn3nccc23)c(=O)[nH]1

MAR-TRE-c8530538-8
0.235

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COCc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-41
0.235

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Cc1cc(C)cc(NC(=O)Cn2cncc2C)c1

JAG-UCB-a3ef7265-12
0.235

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COCc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-39
0.232

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CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccnc2Cl)c1

MAR-TRE-3e4e6814-63
0.232

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1Br

MAR-TRE-4f781e27-19
0.230

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CC(=O)NCCOc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

NAU-LAT-0543f7f2-1
0.228

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COCCn1cc(CC(=O)Nc2cc(Cl)ccc2C)c2cccnc21

MAR-TRE-3159af1a-46
0.226

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Cc1c(N)cncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-2
0.226

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Cc1cccc(NC(=O)Cn2cncc2C)n1

JAG-UCB-a3ef7265-14
0.226

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COCc1cc(C)nc(SCC(=O)Nc2nc(C)cs2)c1C#N

MAR-TRE-6c5ef77a-28
0.224

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CC(=O)NCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

NAU-LAT-0543f7f2-9
0.224

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N#Cc1ccccc1NC(=O)Cc1cccnc1

ANT-DIA-3c79be55-2
0.224

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COCCn1cc(CC(=O)NC(C)(C)C)c2cccnc21

MAR-TRE-3159af1a-13
0.223

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COCCn1cc(CC(=O)Nc2cccc(C)c2)c2cccnc21

MAR-TRE-3159af1a-85
0.223

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CC(=O)NCCNC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-20
0.222

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COc1cccc(CC(=O)Nc2cnccc2C)c1

EDJ-MED-e58735b6-1
0.222

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CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-5
0.221

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CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-3
0.220

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Cc1cn2c(CNC(=O)c3cnn4ccccc34)c(C)nc2s1

WIL-UNI-d4749f31-10
0.220

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COCc1cc(C)nc(SCC(=O)NCc2ccccc2)c1C#N

MAR-TRE-a3327163-30
0.220

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COCc1cc(C)nc(SCC(=O)Nc2ccc(F)cc2)c1C#N

MAR-TRE-6c5ef77a-32
0.220

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COc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-4
0.220

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N[C@@H]1CC[C@@H](C(=O)NCC(=O)Nc2cccnc2)C1

MAR-TRE-74c6519b-91
0.220

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COC(=O)Nc1sc(C)nc1-c1ccccc1

AAR-POS-0daf6b7e-35
0.220

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COc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O

KOV-VNK-5e1a909f-22
0.219

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COc1ccc(C[C@H](NC(C)=O)C(=O)O)cc1

MAR-TRE-e86a56b5-64
0.218

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COCCNC(=O)Cn1c(=O)c2nnc(C)n2c2ncccc21

MAR-TRE-9c797165-74
0.218

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COCCn1cc(CC(=O)Nc2ccc(F)cc2)c2cccnc21

MAR-TRE-3159af1a-18
0.218

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Cc1ncccc1NC(=O)C[C@]1(C(=O)Nc2cccnc2C)CCNC1

MAR-TRE-7f7bb9f0-95
0.217

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COc1c(NC(=O)Cc2cccc(Cl)c2Cl)c(C)nn1C

JAG-UCB-a3ef7265-8
0.217

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COC[C@@H](N)C(=O)Nc1cccnc1-n1cccn1

MAR-TRE-9c797165-17
0.217

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CN(CC(=O)Nc1ccccc1Br)C(=O)CCl

MAT-POS-fa06b69f-8
0.217

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Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.217

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CN(CC(=O)Nc1ccccc1Br)C(=O)CCl

TAT-ENA-80bfd3e5-42
0.217

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

MIC-UNK-f2576da4-1
0.216

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Cc1c(F)cccc1NC(=O)CSc1ncccc1C#N

MAR-TRE-0fda4e82-90
0.216

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O=C(Cc1cccc([N+](=O)[O-])c1)Nc1cccc2cnccc12

UNK-UNK-2ede4078-51
0.216

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Cc1ccncc1NC(=O)Cc1cccc(-c2cn[nH]c2)c1

EDJ-MED-e58735b6-4
0.216

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COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1OC

MAT-POS-c20a539d-2
0.216

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CC(=O)NCC(=O)n1ccn(C(=O)CNC(C)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-15
0.216

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Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.216

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C=C(C)CN1CCN(C[C@@H](CC(=O)Nc2cccnc2OC)C(=O)O)CC1

MAR-TRE-9c797165-55
0.216

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Cc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-bad7201a-11
0.216

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COCCn1cc(CC(=O)NCc2ccccc2)c2cccnc21

MAR-TRE-3159af1a-14
0.214

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COCCn1cc(CC(=O)NCc2cccc(C)c2)c2cccnc21

MAR-TRE-3159af1a-4
0.214

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CC(=O)NCCC1CNc2c(CC(=O)Nc3ccccc3C)cccc21

WJF-WAB-5e8b96ca-1
0.214

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COCc1cc(C)nc(SCC(=O)Nc2cccc(F)c2)c1C#N

MAR-TRE-6c5ef77a-17
0.214

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Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-3
0.213

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O=C(CNc1c(-c2ccccc2)nc2ccccn12)N/N=C/c1cccc2ccccc12

ROD-LAS-d5538ff9-4
0.213

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CCC(=O)Nc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-8ed8d9ec-5
0.213

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Cn1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

PET-UNK-e274cad4-6
0.213

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COCCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n3ccccc3nc21

KEI-TRE-d5e2018a-11
0.212

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COCCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n3ccccc3nc21

MAR-TRE-d0525fbf-35
0.212

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CC(=O)Nc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-4
0.212

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CSc1ccccc1NC(=O)CN(C)C(=O)CCl

MAR-TRE-6a44bbf2-98
0.212

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Cc1cc2nc(SCC(=O)Nc3cccnc3Cl)[nH]c(=O)c2[nH]1

MAR-TRE-7f7bb9f0-42
0.212

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CC(=O)NCc1cccc(NC(=O)Cc2cncnc2)c1

RAL-MED-2de63afb-12
0.211

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CCOC(=O)c1nc(NC(C)=O)c2ccc(Br)n2n1

MAN-SYN-45e45961-3
0.211

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CCOC(=O)c1nc(NC(C)=O)c2ccc(F)n2n1

MAN-SYN-45e45961-8
0.211

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CC(=O)NCCCC(=O)NCC(=O)NC[N+]1CCN(C(=O)CCl)CC1

MAK-UNK-7d5cf6bf-1
0.211

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COc1ccc(N(Cc2ccsc2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-8ed8d9ec-10
0.211

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COC(=O)c1ccc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)o1

KOV-VNK-5e1a909f-13
0.211

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COC(=O)c1ccc(Cn2nc3c(-c4nc(-c5ccc(C)cc5)no4)cccn3c2=O)o1

KOV-VNK-5e1a909f-15
0.211

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COCCn1cc(CC(=O)NC(C)C)c2cccnc21

MAR-TRE-3159af1a-100
0.211

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O=C(CNC(=O)[C@H]1CC12CCNCC2)Nc1cccnc1

MAR-TRE-74c6519b-17
0.211

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CC(=O)N1CCN(CC(=O)Nc2cnccc2-c2ccccc2)CC1

EDJ-MED-3c65e9ce-3
0.211

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Cc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-8ed8d9ec-16
0.210

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Cc1cc(C)c2nc(C(=O)NCC(=O)Nc3cnccc3C)sc2c1

GAB-REV-70cc3ca5-14
0.210

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Cn1cc([C@H]2CNC[C@H]2C(=O)NCC(=O)Nc2cccnc2)cn1

MAR-TRE-7f7bb9f0-12
0.210

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CC(=O)n1cc(N(C)CC(=O)Nc2cnccc2C)c2ccccc21

GAB-REV-70cc3ca5-10
0.210

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CC(=O)NCc1ccc(S(=O)(=O)NC(=O)CCl)cc1

MAR-TRE-6a44bbf2-5
0.210

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COCc1cncc(NC(=O)C(C)(C)C)c1

IAN-BAS-daf5a467-1
0.210

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccn[nH]2)c1

RAL-THA-6b94ceba-4
0.210

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CC(=O)Nc1ccc(NCC(=O)Nc2cnccc2C)cc1

GAB-REV-70cc3ca5-21
0.209

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Cc1cccc(CC(=O)Nc2cccnc2C#N)c1

AGN-NEW-c7b24fe3-3
0.209

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O=C(CSc1nccc(O)n1)Nc1ccccc1Cl

MAR-TRE-f5c2d31c-67
0.209

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COCc1ncc(C(=O)O)c(NC(=O)c2cncnc2)n1

MAR-TRE-be9ff7d2-15
0.209

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CC(=O)NCCOc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-2
0.208

View
COc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-11
0.208

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

MAR-TRE-67513f76-92
0.208

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

MAR-TRE-6c5ef77a-14
0.208

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O=C(Cc1cccc(Cl)c1)Nc1cncn2ccnc12

RUB-POS-1325a9ea-8
0.208

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Cc1ccncc1NC(=O)CNC(=O)c1ccc2nc[nH]c2c1

GAB-REV-70cc3ca5-5
0.208

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COCc1cc(C)nc(SCC(=O)Nc2ncc(C)s2)c1C#N

MAR-TRE-6c5ef77a-29
0.208

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Nc1ncncc1CNC(=O)Nc1ccccc1OCCn1ccnc1

BAR-COM-4e090d3a-5
0.208

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COc1cccc(CNC(=O)Cn2c(=O)c3cc(C)nn3c3ncccc32)c1

MAR-TRE-d0525fbf-22
0.207

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COCCn1cc(CCNC(=O)Nc2cccc(F)c2C)c2cccnc21

MAR-TRE-3159af1a-55
0.207

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 27 Jun 2020 18:15:06 +0000