Molecule Details

JAG-UCB-ef2c0e8e-1 View Submission
NC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O
Molecular Properties
SMILES:
NC(=O)Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O
MW: 304.05
Fraction sp3: 0.08
HBA: 7
HBD: 1
Rotatable Bonds: 3
TPSA: 108.69
cLogP: 0.12
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-9927667312
MolPort: MolPort-003-042-599

Filter82_pyridinium

Cc1ccc(-n2ncc3c(=O)n(CC(N)=O)cnc32)cc1C

JAG-UCB-ef2c0e8e-4
0.345

View
O=C(Cn1cnc2ccc(Cl)cc2c1=O)Nc1cccnc1Cl

MAR-TRE-67513f76-54
0.268

View
O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-11
0.264

View
O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

JIN-POS-6dc588a4-1
0.264

View
O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-13
0.264

View
O=C(Cc1cccc(Cl)c1)Nc1c(Cl)ncn2nnnc12

EDJ-MED-c8e7a002-8
0.255

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COc1ncn2nnnc2c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-97c1bf5c-2
0.253

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Cn1ncc2c(=O)n(CC(=O)NC(C(=O)Nc3cncc4ccccc34)c3cccc(Cl)c3)cnc21

EDJ-MED-ee07cf00-3
0.250

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Nc1cn(CC(=O)Nc2cccc(Cl)c2)nn1

JAG-UCB-252a2f58-1
0.250

View
O=C1C(c2cncc3ccccc23)=CCN1c1cccc(Cl)c1

PET-UNK-b870596d-1
0.247

View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-12
0.247

View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-3b92565d-14
0.247

View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-12
0.247

View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-bfb445d4-1
0.247

View
O=C(CCl)N1CCN(c2cccc(Cl)c2)CC1

SAD-SAT-65574d3f-9
0.247

View
O=C(Cc1cccc(Cl)c1)Nc1nncn1Cc1ccccc1

NAU-LAT-e1818702-9
0.245

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Nc1nn(C(=O)Cc2cccc(Cl)c2)c2cccnc12

ALP-POS-6495d03e-7
0.245

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O=C1C(c2cncc3ccccc23)=CCCN1c1cccc(Cl)c1

PET-UNK-b870596d-2
0.242

View
O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc2c1=O

JAN-GHE-5a013bed-3
0.242

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O=c1c2cc(-c3ccccc3)sc2nc(O)n1-c1cccc(Cl)c1

HAO-BIO-c9aafde3-11
0.242

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Cn1nnc(NC(=O)Cc2cccc(Cl)c2)n1

VLA-UNK-411a133b-1
0.241

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

MAR-TRE-fd17a9b8-41
0.241

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O=C(c1cc(=O)[nH]c2ccccc12)C1CCN(c2cccc(Cl)c2)CC1

NAU-LAT-56d5284e-1
0.240

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O=C(Cn1nnc2ccccc21)NCc1cccc(Cl)c1

MAT-POS-3b92565d-13
0.240

View
O=C(c1cncc2ccccc12)N1CC(=O)N(c2cccc(Cl)c2)C(CC2CCCCC2)C1

ERI-UCB-d6de1f3c-5
0.239

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Nc1nn(C(=O)Cc2cccc(Cl)c2)c2ccccc12

MAT-POS-0c8fa4a7-3
0.239

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CCn1c(C)cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C

UNK-UNK-2ede4078-93
0.239

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

ERI-UCB-d6de1f3c-7
0.238

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COc1ncn2c(O)nnc2c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-7bb79bc5-1
0.238

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COc1nnc2c(NC(=O)Cc3cccc(Cl)c3)c(O)ncn12

EDJ-MED-97c1bf5c-1
0.238

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CN(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc21

EDJ-MED-06d94977-2
0.237

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O=C1CN(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

VLA-UCB-1dbca3b4-3
0.237

View
O=C(Cn1ncc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-11
0.237

View
O=C1[C@H](Nc2nccn3cnnc23)N=CN1c1cccc(Cl)c1

ABI-SAT-ad50dfa5-1
0.235

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Cc1cc2c(N)nc(=O)n(CC(=O)Nc3cccc(Cl)c3)c2s1

JAG-UCB-77729364-1
0.235

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O=C(c1cncc2ccccc12)C(F)(F)C1CN(c2cccc(Cl)c2)C1

MIC-UNK-c5a20098-2
0.235

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O=C(c1cncc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1

MAT-POS-54c4bf04-3
0.235

View
CC(Oc1cccc(Cl)c1)C(=O)NNC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-29
0.234

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Cc1ccnc(N)c1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-18
0.233

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O=C(c1cncc2ccccc12)N1CCN(c2cccc(Cl)c2)C(=O)C1

ERI-UCB-d6de1f3c-2
0.233

View
O=C(c1cncc2ccccc12)C1CCN(c2cccc(Cl)c2)CC1

MIC-UNK-c5a20098-1
0.232

View
O=C(Cc1cccc(Cl)c1)Nn1cnnc1

JAN-GHE-5a013bed-5
0.232

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O=C(Cc1cccc(Cl)c1)Nc1nncn1-c1ccccc1

NAU-LAT-e1818702-8
0.232

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Cc1cc(N)ncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-17
0.231

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C#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-5
0.231

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O=C(NCC1CN(c2cccc(Cl)c2)C1)c1cc(=O)[nH]c2ccccc12

NAU-LAT-56d5284e-6
0.231

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Cc1ncc(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-9
0.230

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C=C(Cc1ccno1)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

SEA-TRI-9e600f3c-1
0.230

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(Cl)c2)CC1

ERI-UCB-a0b0dbcb-2
0.230

View
Cn1nnnc1NC(=O)Cc1cccc(Cl)c1

VLA-UNK-411a133b-2
0.230

View
Cc1nnn(NC(=O)Cc2cccc(Cl)c2)c1C

JAN-GHE-5a013bed-1
0.230

View
O=C(Cc1cccc(Cl)c1)Nc1c(Cl)ncn2cnnc12

EDJ-MED-c8e7a002-7
0.229

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O=C(Cc1cccc(Cl)c1)Nc1c(Cl)ncn2c(O)nnc12

EDJ-MED-c8e7a002-17
0.229

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O=C(c1cncc2ccccc12)C(F)(F)CC1CN(c2cccc(Cl)c2)C1

MIC-UNK-c5a20098-3
0.229

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N#Cc1cnn(-c2cccc(C(=O)NNC(=O)c3c(Cl)cccc3Cl)c2)c1N

UNK-CYC-68f84b31-39
0.228

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

JAG-UCB-a3ef7265-17
0.227

View
O=C(Cc1cccc(Cl)c1)Nn1cn[nH]c1=O

JAN-GHE-5a013bed-4
0.227

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Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

NAU-LAT-e1818702-7
0.227

View
O=c1c(-c2cncc3ccccc23)cccn1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-2
0.227

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Nc1nn(C(=O)Cc2cccc(Cl)c2)c2ccc(F)cc12

ALP-POS-cd485364-1
0.227

View
Cc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-1
0.226

View
N#Cc1cnn(-c2cccc(C(=O)NNC(=O)c3ccc(Cl)cc3F)c2)c1N

UNK-CYC-68f84b31-44
0.226

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CC(=O)NCC1CN(C(=O)c2cncc3ccccc23)CC(=O)N1c1cccc(Cl)c1

MIC-UNK-02d7a284-3
0.226

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O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc21

JAN-GHE-5a013bed-2
0.226

View
Cc1ncn(-c2cncc3ccccc23)c(=O)c1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-8
0.225

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O=C(NC1CN(c2cccc(Cl)c2)C1)c1cc(=O)[nH]c2ccccc12

NAU-LAT-56d5284e-7
0.225

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CC2(C1)CN(c1cccc(Cl)c1)C2

NAU-LAT-56d5284e-5
0.225

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Cc1nnn(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-5
0.225

View
N#Cc1cn2cnnc2c(N[C@@H]2N=CN(c3cccc(Cl)c3)C2=O)n1

ABI-SAT-ad50dfa5-2
0.224

View
CC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)CC(=O)N1c1cccc(Cl)c1

ERI-UCB-d6de1f3c-8
0.224

View
O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.224

View
CN(C)c1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-1
0.223

View
CCN(C(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(C)CS(=O)(=O)CC

UNK-CYC-68f84b31-12
0.223

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CCCCN(C(=O)Nn1cnc2ccccc21)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-9
0.223

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Nc1cncc2c1CCCC21CCCN(c2cccc(Cl)c2)C1=O

DAR-DIA-5a24bef0-11
0.223

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(Cl)c2)C1=O

VLA-UCB-eb340134-4
0.223

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COc1ccc(-n2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc32)cc1

MAR-TRE-d0525fbf-6
0.223

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CCC(=O)N1CCC2(CC1)CN(C(=O)c1cncc3ccccc13)CC(=O)N2c1cccc(Cl)c1

MIC-UNK-02d7a284-2
0.222

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COc1ccc2c(c1)c(N)nn2C(=O)Cc1cccc(Cl)c1

MAT-POS-0c8fa4a7-2
0.222

View
Cn1cnc(CN(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)n1

MIC-UNK-bcd487e9-10
0.222

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O=C(Cn1nnc2ccccc21)N(CCC1CCCCC1)c1cccc(Cl)c1

VLA-UCB-34f3ed0c-2
0.222

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NS(=O)(=O)NCC1CN(c2cccc(Cl)c2)C(=O)CN1C(=O)c1cncc2ccccc12

MIC-UNK-25b9c114-2
0.222

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Cc1nnc(N(C(=O)Nc2cncnc2)c2cccc(Cl)c2)s1

SEA-TRI-f62e8c25-1
0.222

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

MIC-UNK-f2576da4-1
0.222

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O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cncnc1

MAR-TRE-a9136c7b-76
0.222

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Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-15
0.222

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Cn1c(C(=O)CCl)nc(Cc2cccc(Cl)c2)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-18
0.222

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Cc1cc(C)n(-c2cn(-c3cccc(Cl)c3)c(=O)c(-c3cncc4ccccc34)c2C)n1

DAR-DIA-5d6f1b43-24
0.221

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

UNK-CYC-68f84b31-10
0.221

View
CC(=O)N1CCC2(CC1)CN(C(=O)c1cncc3ccccc13)CC(=O)N2c1cccc(Cl)c1

MIC-UNK-02d7a284-1
0.221

View
CCCCN(C(=O)Nn1cnc2ccccc2c1=O)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-10
0.221

View
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2cccc(Cl)c2)C(=O)C1

ERI-UCB-d6de1f3c-1
0.221

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CCn1cnnc1NC(=O)[C@H]1COc2cc(Cl)ccc2C1

JAG-UCB-c61058a9-4
0.221

View
O=C(NCc1cccc(Cl)c1)c1cncc2ccccc12

ALP-POS-76eab5ce-2
0.221

View
O=C(Cc1cccc(Cl)c1)Nc1cncn1-c1ccccc1

BEN-DND-1e24cf73-1
0.221

View
O=C(Cc1cccc(Cl)c1)Nc1ncn2ccccc12

EDJ-MED-50fe53e8-3
0.221

View
O=C(Cc1cccc(Cl)c1)Nc1noc2ncccc12

JIN-POS-6dc588a4-2
0.221

View
O=c1ccccn1Cc1nnnn1Cc1cccc(Cl)c1

VLA-UNK-0ffe3317-4
0.221

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O=C1CCC(NC(=O)Cc2cccc(Cl)c2)C1

ALP-POS-8b8a49e1-7
0.221

View
O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CC2)cc1

DAR-DIA-093892e4-11
0.220

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Discussion:

Contributor: Jag Heer, UCB - Fri, 29 May 2020 23:48:23 +0000