Molecule Details

AVI-UNI-cf069e49-2 View Submission
CN1Cc2cc(C3=CC(=O)CO3)c(-c3coc4ncccc34)c(=O)n2CC1C1CCNC(=O)C1
Molecular Properties
SMILES:
CN1Cc2cc(C3=CC(=O)CO3)c(-c3coc4ncccc34)c(=O)n2CC1C1CCNC(=O)C1
MW: 460.49
Fraction sp3: 0.36
HBA: 8
HBD: 1
Rotatable Bonds: 3
TPSA: 106.67
cLogP: 1.9369
Covalent Warhead: ✗
Covalent Fragment: ✗

Ketones

Filter44_michael_acceptor2

Filter82_pyridinium

Ketone

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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

AAR-POS-d2a4d1df-20

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CN1CCn2c(cc(C3=CC(=O)CO3)c(-c3coc4ncccc34)c2=O)C1

AVI-UNI-cf069e49-1
0.610

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O=C1CC(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)CCN1

MAK-UNK-5d2caa6f-24
0.194

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CCc1n[nH]c(=O)c(-c2nc(-c3c[nH]c4ncccc34)cs2)c1CC

RED-RED-10c9212c-10
0.190

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CCCC(C(=O)Nn1cnc2ccccc2c1=O)c1cc(Cl)cc(OC2CC(=O)N2)c1

JAN-GHE-74b8b0cb-2
0.188

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O=c1c(-c2cccnc2)coc2ccccc12

KTA-UNK-ec872bc6-5
0.186

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1COc2cc(F)ccc21

BRU-THA-92256091-57
0.185

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@@H]1COc2ccccc2C1

BRU-THA-92256091-58
0.184

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N#Cc1cncc(NC(=O)Nc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-10
0.182

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O=C(NCCn1c(=O)n(Cc2ccccc2)c2cccnc21)c1ccoc1

MAR-TRE-3e4e6814-64
0.181

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COc1c(CC(=O)Nc2cncc3ccccc23)cc(Cl)cc1CC1CC(=O)N1

EDJ-MED-50011917-3
0.181

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)CCN1

ALP-POS-8b8a49e1-4
0.180

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O=C1CC(OCc2ccc(NC(=O)Nc3cccnc3)s2)N1

TRY-UNI-bbd40bb4-3
0.180

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Cn1c2c(cc(-c3cc[nH]c(=O)c3)c1=O)CCCC2

STE-DES-31efaedb-2
0.180

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CN1CCC[C@H](N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1

BRU-THA-92256091-33
0.179

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)[C@H](CCCNS(C)(=O)=O)C1

GAB-FRA-261eb2a6-1
0.179

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N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(OC2CC(=O)N2)c1

ERI-UCB-ce40166b-9
0.179

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CCNc1ncc(C#N)cc1N(CN1CCN(C)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-15
0.179

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCN(c2ccccc2)C1

BRU-THA-92256091-89
0.179

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CC1CC(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)CCN1

MAR-TRE-3159af1a-32
0.179

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

GIA-UNK-20b63697-9
0.178

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CCNc1ncc(C#N)cc1N(CN1CCC(O)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-6
0.178

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CCOc1cccc(C2c3ccccc3CN(C(C)=O)C2Cc2c[nH]c3ncccc23)c1

DOU-UNK-b5326f8f-15
0.178

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O=C(Nc1cncc2ccccc12)C1CN(C(=O)c2ncco2)Cc2ccc(Cl)cc21

MAT-POS-4223bc15-38
0.178

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Cc1c(-c2ccnc(NC3CC3)n2)cn(-c2cccc(Cl)c2)c(=O)c1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-29
0.177

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C[C@H](C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cncnc1

RAL-MED-2de63afb-16
0.177

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C[C@@H](C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cncnc1

RAL-MED-2de63afb-15
0.177

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CCNc1ncc(C#N)cc1N(CN1CCC(C)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-23
0.177

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCN(c2ccccc2F)C1

BRU-THA-92256091-90
0.176

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O=C(Nc1cccnc1)C1=CC=C(N2CCCOCC2)C=C2CCCCC21

ASH-UNK-40b46b30-15
0.176

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O=C1CC(Oc2cccc(C(=O)NCc3cncnc3)c2)N1

RAL-MED-2de63afb-5
0.176

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O=C1CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccc(cc23)OCCN1

MAT-UNK-38d3ea22-1
0.175

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Cn1c(=O)c(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)c2cccnc21

MAR-TRE-d0525fbf-39
0.175

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CCNc1ncc(C#N)cc1N(CCN1CCCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-11
0.174

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CN1CCC(CCN(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(OC3CC(=O)N3)c2)C1

ALF-EVA-650655fc-4
0.174

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Cc1ncc2ccccc2c1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1

RAL-THA-065e0743-2
0.174

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O=c1c2ncccc2n(Cc2ccccc2Cl)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-b77b7921-64
0.174

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C[C@@H](c1ccccc1)n1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21

MAR-TRE-b77b7921-94
0.174

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CCc1nc(C)c(CC(=O)NC2CCCN(Cc3cccnc3)C2)c(=O)[nH]1

MAR-TRE-c8530538-63
0.174

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Cc1ccccc1Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21

MAR-TRE-04c86cea-98
0.174

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N#Cc1cncc(Nc2c(Nc3cccnc3)c(=O)c2=O)c1

JAN-UNI-2e92c4b1-1
0.174

View
O=c1c2ncccc2n(Cc2cccc3ccccc23)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-f6f5f473-32
0.173

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCCOC1

BRU-THA-92256091-10
0.173

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C2COC2)cc1

BRU-THA-92256091-80
0.173

View
O=C1CC(c2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)CC(=O)N1

ALP-POS-95f71980-27
0.173

View
O=C1CCC(c2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)N1

ALP-POS-95f71980-34
0.173

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CN1CCCC1c1cccnc1

KTA-UNK-dac325de-1
0.173

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CS(=O)(=O)NCCC(C(=O)Cc1c[nH]c2ncccc12)C1CCCCC1

ZAC-WAB-d55a3c2e-1
0.173

View
CS(=O)(=O)NCCC(C(=O)Cc1c[nH]c2ncccc12)C1CCCCC1

ZAC-WAB-2baeb60f-1
0.173

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O=C(NNc1cc(O)nc2ncccc12)c1ccc2[nH]ccc2c1

WIL-UNI-d4749f31-14
0.173

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Cc1nn(C)c(C)c1C1CCCN1C(=O)c1c[nH]c2ncccc12

COM-UCB-1ef4e90e-19
0.173

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CC(NC(=O)C1CCN(CCc2c[nH]c3ncccc23)CC1)c1ccccc1

MAR-TRE-3159af1a-24
0.172

View
O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(OC2CC(=O)N2)c1

ERI-UCB-ce40166b-5
0.172

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CCNc1ncc(C#N)cc1N(CN1CCNCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-13
0.172

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O=C(NCc1cc(Cl)c(Cl)cc1N1CCOCC1)N1CCCC1c1cccnc1

JUL-TUD-06b2044f-154
0.172

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C[C@@H](c1ccccc1)N(C(=O)c1c[nH]cn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

BRU-THA-92256091-6
0.172

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N#Cc1cncc(NC(=O)Cc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-2
0.172

View
CCNc1ncc(C#N)cc1N(CN1CCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-4
0.171

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CCNc1ncc(C#N)cc1N(CCC1CCCCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-19
0.171

View
Cn1ccnc1N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-34
0.171

View
CC1CN(S(=O)(=O)c2c[nH]c3ncccc23)CC1C(=O)O

MAR-TRE-3159af1a-74
0.171

View
CC[C@@H](C(=O)Nc1cccnc1)n1c(=O)[nH]c2ccccc2c1=O

MAR-TRE-4b834d9a-27
0.170

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CC1C(C(=O)O)CCCN1C(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-37
0.170

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CCC(C(=O)Nc1cccnc1)n1c(=O)[nH]c2ccccc2c1=O

KEI-TRE-d5e2018a-23
0.170

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

MAR-TRE-7f7bb9f0-23
0.170

View
Cc1ccc(C)c(Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)c1

MAR-TRE-f6f5f473-13
0.170

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O=C(Nc1cncc2ccccc12)C1CN(C2CCNC2=O)Cc2ccc(Cl)cc21

EDJ-MED-12c4873b-5
0.170

View
O=C(Nc1cncc2ccccc12)C1CN([C@H]2CCNC2=O)Cc2ccc(Cl)cc21

RAL-THA-952697e1-4
0.170

View
O=C(Nc1cncc2ccccc12)C1CN([C@@H]2CCNC2=O)Cc2ccc(Cl)cc21

RAL-THA-952697e1-3
0.170

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Cn1nccc1C(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-036ae2e9-8
0.170

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN([C@@H]2CCNC2=O)Cc2ccc(Cl)cc21

MAT-POS-777f5926-2
0.170

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1cccc(C2COC2)c1

BRU-THA-92256091-79
0.170

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N#C/N=C(/Nc1cccnc1)Nc1cncc(C#N)c1

JAN-UNI-2e92c4b1-2
0.169

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O=C1CC(NC(=O)Cc2cccc(Cl)c2)CCN1

ALP-POS-8b8a49e1-8
0.169

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CCNc1ncc(C#N)cc1NC(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-1
0.169

View
O=C(C1CCNCC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-61
0.169

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Cn1cc(C2CN(C(=O)c3cscn3)CC2NC2CCNC2=O)cn1

KUS-THE-322b9b63-3
0.169

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COC(=O)C1CC1C(=O)N1CCC(c2c[nH]c3ncccc23)CC1

RED-RED-10c9212c-38
0.169

View
O=C(NCc1cccnc1-n1ccnc1)C1CCOc2ccccc21

TAT-ENA-80bfd3e5-3
0.169

View
CCNc1ncc(C#N)cc1N(CCN1CCCCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-31
0.169

View
O=C(Nc1cccnc1)Nc1cccc(N2CCN(C(=O)Cc3c[nH]c4ncccc34)CC2)c1

MAK-UNK-de8f6d00-2
0.169

View
Cn1nccc1C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-40
0.169

View
O=C(Nc1cccnc1)N1CC[C@@H](Br)C1

JOH-IMS-62aeb97d-3
0.168

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CCNCC1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-93
0.168

View
CNC(=O)C1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-ec630548-3
0.168

View
COc1ccc(CCN2CC(C(=O)Nc3cccnc3)CC2=O)cc1OC

MAR-TRE-2fd8122f-74
0.168

View
CCOC(=O)[C@@H]1CCCN(C(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)C1

MAR-TRE-d0525fbf-100
0.168

View
O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NC1CCCCC1

MAR-TRE-04c86cea-8
0.168

View
COCC1CCC(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1

BRU-THA-92256091-4
0.168

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N#Cc1cncc(NC(=O)Nc2cccnc2)c1

CHR-SOS-363cfb78-1
0.167

View
COC(=O)[C@@H]1C[C@@H](NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)CN1C(=O)OC(C)(C)C

ALP-POS-88a7a97e-23
0.167

View
COC(=O)[C@H]1C[C@H](NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)CN1C(=O)OC(C)(C)C

ALP-POS-88a7a97e-24
0.167

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CCNc1ncc(C#N)cc1N(CC1CCCCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-21
0.167

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1COC(C2CC2)C1

BRU-THA-92256091-70
0.167

View
CCNc1ncc(C#N)cc1N(CCN1CCC(O)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-25
0.167

View
CN1CCN(C(=O)Cc2cncc3ccccc23)CC1COC1CC(=O)N1

MIC-UNK-460e637d-2
0.167

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CC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-29f4a211-1
0.167

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCOC1

BRU-THA-92256091-1
0.167

View
COC(=O)[C@H]1C[C@@H](NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)CN1C(=O)OC(C)(C)C

ALP-POS-88a7a97e-37
0.167

View
COC(=O)[C@@H]1C[C@H](NC(=O)C(c2cccnc2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)CN1C(=O)OC(C)(C)C

ALP-POS-88a7a97e-40
0.167

View
O=c1c2ncccc2n(Cc2c(F)cccc2Cl)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-74c6519b-22
0.167

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Discussion:

Contributor: Avinash Punekar, University of Dundee - Sun, 22 Mar 2020 10:10:25 +0000