Molecule Details

BRU-UNI-248b30bc-14 View Submission
C[C@@H]1N[C@@H]2N(C1=O)c1ccccc1[C@@]21C[C@H]2C(=O)N(C)[C@@H](O1)c1nc3ccccc3c(=O)n12
Molecular Properties
SMILES:
C[C@@H]1N[C@@H]2N(C1=O)c1ccccc1[C@@]21C[C@H]2C(=O)N(C)[C@@H](O1)c1nc3ccccc3c(=O)n12
MW: 443.16
Fraction sp3: 0.33
HBA: 7
HBD: 1
Rotatable Bonds: 0
TPSA: 96.77
cLogP: 1.39
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-9549881617

Filter82_pyridinium

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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Nn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O

KRI-MAR-d2e3ef86-17
0.228

View
Cn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O

MAR-TRE-14ce9fd6-25
0.208

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COc1cc2c(cc1OC)CN(C(=O)Cn1cnc3ccccc3c1=O)[C@@H](C(=O)O)C2

MAR-TRE-e86a56b5-29
0.208

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)NS(=O)(=O)N(c1cncc3ccccc13)C2=O

MAT-POS-ddfe83c6-3
0.207

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C=COC1=C(O)c2ccnn2[C@H]1NC(=O)N1C(=O)C2(O[C@@H]3CC=C(N)[C@H]3O2)c2ccccc21

JAR-IMP-b007c7c2-13
0.204

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Cc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)c2ccccc2n1

UNK-UNK-2ede4078-75
0.203

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CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)C(=O)N(c1cncc3ccccc13)CC2C(C)C

MAT-POS-50a80394-6
0.203

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CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)C(=O)N(c1cncc3ccccc13)CC2C

MAT-POS-50a80394-4
0.200

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CCC1CN(c2cncc3ccccc23)C(=O)C12CN(CC(=O)NC)Cc1ccc(Cl)cc12

MAT-POS-50a80394-5
0.200

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O=C(CCl)N1CC2CC(c3nc(-c4cccnc4)nc4ccccc34)C1C2

MAK-UNK-5d2caa6f-9
0.194

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O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@@]1([C@@]34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc3N[C@H]21

BRU-UNI-248b30bc-54
0.194

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COc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1OC

MAR-TRE-f5c2d31c-91
0.194

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CC(C)Cn1cc(NC(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-30
0.192

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CC(C)Cn1cc(NC(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O

LON-WEI-4d77710c-30
0.192

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CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(C1)NC(=O)N(c1cncc3ccccc13)C2=O

VLA-MRT-8c78ee15-3
0.191

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CNC(=O)CN1Cc2ccc(Cl)cc2[C@]2(C1)NC(=O)N(c1cncc3ccccc13)C2=O

VLA-MRT-a639d434-1
0.191

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)NC(=O)N(c1cncc3ccccc13)C2=O

MAT-POS-ddfe83c6-4
0.191

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N#CCCCn1cnc2ccccc2c1=O

MAR-TRE-0fda4e82-58
0.191

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O=C1NC2(CCOc3ccccc32)C(=O)N1Cc1nc2ccccc2c2ccccc12

UNK-UNK-2ede4078-3
0.188

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(C2)NS(=O)(=O)N(c2cncc4ccccc24)C3=O)CC1

LUO-POS-5857a86a-4
0.188

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1C(F)(F)F

VLA-UNK-5d8210f0-4
0.188

View
NC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(C1)NC(=O)N(c1cncc3ccccc13)C2=O

VLA-MRT-8c78ee15-4
0.187

View
NC(=O)CN1Cc2ccc(Cl)cc2[C@]2(C1)NC(=O)N(c1cncc3ccccc13)C2=O

VLA-MRT-a639d434-2
0.187

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O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-3e4e6814-61
0.187

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O=C1O[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-ec6d90b7-2
0.187

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O=C(N/N=C1\CCc2ccccc21)c1cc(-c2ccco2)nc2ccccc12

CHE-UNK-3dacc16b-1
0.187

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O=C1OC2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-90505e2b-1
0.187

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C[C@H]1CN(c2cncc3ccccc23)C(=O)C12CNc1ccc(Cl)cc12

DAR-DIA-6be260fc-3
0.187

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O=C1O[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

MAT-POS-ec6d90b7-1
0.187

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N#Cc1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1

MAR-TRE-14ce9fd6-13
0.186

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CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCC(=O)N(c3cncc4ccccc34)C2=O)C1

PET-UNK-eeb64427-1
0.186

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCC(=O)N(c3cncc4ccccc34)C2=O)C1

PET-UNK-eeb64427-4
0.186

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O=[N+]([O-])c1ccc(-n2nc(-c3ccc(F)cc3)cc2-c2cnc3ccccc3n2)c([N+](=O)[O-])c1

DRV-DNY-3e405af9-9
0.185

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CC(C)C(NC(=O)c1nc2ccccc2c(=O)[nH]1)c1cccnc1

MAR-TRE-c8530538-76
0.184

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O=C(NCCc1nc2ccccc2c(=O)[nH]1)C(c1cccnc1)N1CCCC1

MAR-TRE-c8530538-10
0.184

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CC1CN(C(=O)c2cncc3ccccc23)CC(=O)N1c1cccc(Cl)c1

ERI-UCB-d6de1f3c-7
0.183

View
O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1cccnc1Cl

MAR-TRE-4b834d9a-29
0.182

View
O=C(Nn1cnc2ccccc2c1=O)N1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-5
0.182

View
CC(C)n1cc(C2c3[nH]c4ccccc4c3CCN2Cc2cnc(N3CCCC3)s2)cn1

MAT-POS-ea426761-81
0.182

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CCNc1nc(C)c(C(=O)N2CCC3(CC2)C(=O)N(C)c2ccccc23)s1

MAT-POS-ea426761-107
0.182

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O=c1[nH]cc(-c2ccccc2)c(=O)n1-c1cncc2ccccc12

PET-UNK-e8933450-2
0.182

View
CCC1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(CC(=O)NC)Cc1ccc(Cl)cc12

MIC-UNK-eb20c3e1-1
0.181

View
O=C(NCc1nc2ccccc2c(=O)[nH]1)C(c1cccnc1)N1CCCC1

MAR-TRE-c8530538-71
0.180

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CC(=O)Nc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1

MAR-TRE-f5c2d31c-3
0.180

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CCC(=O)NCCC(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1

JUA-UNI-b93289a4-5
0.180

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(CC(=O)NC)Cc1ccc(Cl)cc12

EDJ-MED-24007d8a-1
0.179

View
CNC(=O)CN1Cc2c(F)cc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

VLA-UNK-5d8210f0-1
0.179

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(CNC(=O)N(c3cncc4ccccc34)C2=O)C1

PET-UNK-eeb64427-5
0.179

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CNC(=O)N(c3cncc4ccccc34)C2=O)C1

PET-UNK-eeb64427-2
0.179

View
O=C(CCl)N1CC2CC1CC2c1nc(-c2cccnc2)nc2ccccc12

MAK-UNK-5d2caa6f-11
0.179

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CN1C(=O)N(c2cncc3ccccc23)C(=O)[C@@]12COc1ccc(Cl)cc12

VLA-UNK-83c3754c-2
0.179

View
CO[C@@H]1[C@]2(O)C(=O)N3/C=C\C(C)(C)c4[nH]c5ccccc5c4/C=C\3C(=O)N2[C@]23[C@H](C)C(C)(C)N2c2ccccc2[C@]13O

BRU-UNI-248b30bc-36
0.179

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CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1(C)C

MAT-POS-2e8b2191-7
0.179

View
Cn1c(=O)[nH]cc(CCN(C(=O)C2CCOc3cc(Cl)ccc32)c2cncc3ccccc23)c1=O

ALP-POS-a0a4abd7-7
0.178

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@]2(C1)OCC(=O)N(c1cncc3ccccc13)C2=O

PET-UNK-eeb64427-3
0.178

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)OCC(=O)N(c1cncc3ccccc13)C2=O

PET-UNK-eeb64427-6
0.178

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4sccc34)C2=O)C1

PET-UNK-df7eb4e6-5
0.178

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4sccc34)C2=O)C1

PET-UNK-df7eb4e6-1
0.178

View
Cc1cc(SCc2ccc(C#N)cc2)nc2ccccc12

MAR-TRE-14ce9fd6-47
0.178

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NC(=O)C1CCN(Cc2nc(O)c3ccccc3n2)CC1

MAR-TRE-f5c2d31c-48
0.178

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O=C(Cn1cnc2ccccc2c1=O)NCCc1c[nH]c2ccc(Cl)cc12

MAR-TRE-fd17a9b8-41
0.178

View
CN1CC(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)C1

MAT-POS-e75f6e44-16
0.178

View
N#Cc1cnc(SCc2nc3ccccc3c(=O)[nH]2)nc1N

MAR-TRE-a3327163-9
0.177

View
CC1Oc2ccccc2N(CC(=O)Nc2cccnc2)C1=O

MAR-TRE-2fd8122f-49
0.177

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C[C@@H](OC(=O)c1cc(-c2ccncc2)nc2ccccc12)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2

VLA-UNK-c3e99b7a-9
0.177

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

MAR-TRE-fd17a9b8-24
0.177

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O=C1N(Cc2cn(Cc3ccccc3)nn2)c2ccccc2C12Oc1ccccc1O2

NAU-LAT-ec9c7557-7
0.177

View
O=C1C2Cc3c([nH]c4ccccc34)C(c3ccc(Cl)cc3)N2C(=O)CN1CCCn1ccnc1

AAR-POS-fca48359-8
0.177

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O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=O)CN1CCCn1ccnc1

FAR-UNI-736b943a-5
0.177

View
O=C(NCc1nc2ccccc2c(=O)[nH]1)C1CC(=O)N(Cc2ccncc2)C1

MAR-TRE-c8530538-4
0.176

View
Cc1ncc(C(=O)NC2COCC2Cc2ccnc3ccccc23)c(=O)[nH]1

MAR-TRE-c8530538-13
0.176

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O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)c([N+](=O)[O-])c1

VID-DNY-1d288c6c-1
0.176

View
CS(=O)(=O)NCC1CN(c2cccc(Cl)c2)C(=O)CN1C(=O)c1cncc2ccccc12

MIC-UNK-25b9c114-1
0.176

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CNC(=O)CN1Cc2ccc(Cl)cc2C2(CC(=O)N(c3cncc4ccccc34)C2)C1

EDJ-MED-8bb691af-3
0.176

View
COc1cc(Cl)cc(OC(=O)Nn2cnc3ccccc3c2=O)c1

JAN-GHE-f4ca5a00-8
0.176

View
O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1Cl

MAR-TRE-3e4e6814-41
0.176

View
CCn1c(NNC(=O)COc2ccc(Cl)c(Cl)c2)nc2ccccc2c1=O

KRI-MAR-d2e3ef86-16
0.176

View
Cc1nn(CC(=O)N2CCCC2CN2CC(C)OC(C)C2)c(=O)c2ccccc12

NJA-MAN-b8640440-2
0.176

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Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O

MAT-POS-b5746674-37
0.175

View
O=C1CC(Oc2cc(Cl)cc(CC(=O)Nn3cnc4ccccc4c3=O)c2)N1

JAN-GHE-74b8b0cb-1
0.175

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Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O

LON-WEI-4d77710c-59
0.175

View
Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-59
0.175

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

JAN-GHE-74b8b0cb-2
0.175

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)C(=O)N(c1cncc3ccccc13)CC2(C)C

MAT-POS-50a80394-7
0.175

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(CC(=O)N(c3cncc4ccccc34)C2=O)C1

MAT-POS-1bed62cf-3
0.175

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CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)C(=O)N(c1cncc3ccccc13)CC2(C)C

LUO-POS-f7b1afe6-4
0.175

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C=C1C(=O)[C@]2(CN(CC(=O)NC)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

PET-UNK-94036022-7
0.175

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C=C1C(=O)C2(CN(CC(=O)NC)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

PET-UNK-94036022-14
0.175

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@]2(CC(=O)N(c3cncc4ccccc34)C2=O)C1

JOH-MSK-1f2dff76-1
0.175

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CC(=O)N(c3cncc4ccccc34)C2=O)C1

JOH-MSK-1f2dff76-2
0.175

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)CC(C)(C)N(c1cncc3ccccc13)C2=O

LUO-POS-e1dab717-18
0.175

View
CCC(=O)Nc1ccc(C2CN(c3cncc4ccccc34)C(=O)C23CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc23)cc1

MIC-UNK-c85ea37c-2
0.175

View
O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1

VID-DNY-1d288c6c-10
0.175

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O=C(N[C@H](CN1N=CC(O)C1=O)c1cc(O)on1)c1ccccc1

JAR-IMP-dd656357-4
0.175

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccc(C(=O)NC)cc34)C2=O)C1

MAT-POS-38eb6498-5
0.174

View
O=c1oc(Nc2ccccc2)nc2ccccc12

LON-WEI-5e7d1b3e-72
0.174

View
O=c1oc(Nc2ccccc2)nc2ccccc12

MAT-POS-ea426761-13
0.174

View
O=c1oc(Nc2ccccc2)nc2ccccc12

LON-WEI-4d77710c-72
0.174

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O=C(c1cc(=O)[nH]c2ccccc12)N1CC(N2CCOc3ccccc32)C1

ERI-UCB-a0b0dbcb-10
0.174

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O=C(c1nc2ccccc2c(=O)[nH]1)N1CC(O)C(Cc2ccccn2)C1

MAR-TRE-c8530538-68
0.174

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Discussion:

Contributor: Bruce Milne, University of Coimbra, Portugal - Wed, 13 May 2020 14:50:01 +0000