Molecule Details

STE-DES-31efaedb-1 View Submission
Cn1c(=O)c(-c2cc[nH]c(=O)c2)cc2ccccc21
Molecular Properties
SMILES:
Cn1c(=O)c(-c2cc[nH]c(=O)c2)cc2ccccc21
MW: 252.09
Fraction sp3: 0.07
HBA: 3
HBD: 1
Rotatable Bonds: 1
TPSA: 54.86
cLogP: 1.89
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter82_pyridinium

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

STE-DES-31efaedb-2
0.423

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Cn1c2ccccc2c(=O)n2c(=O)c3ccccc3cc12

MAT-POS-b5746674-44
0.276

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O=C(CN1N=C(c2ccc(F)cc2)Cn2c(cc3ccccc32)C1=O)N1CCOCC1

DAV-UNK-d94803a2-1
0.231

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O=c1c(-c2cccc(Cl)c2)cccn1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-1
0.226

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CC(=O)N1CCN(C(C(=O)Nc2cc[nH]c(=O)c2)c2cccc(Cl)c2)CC1

NAU-LAT-a5c7d7cb-6
0.211

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Cn1c(NNC(=O)c2cc(=O)[nH]c3ccccc23)nc2ccccc21

ALP-UNI-ed5cdfd2-5
0.208

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Cn1c(=O)c2ccccc2n(CC#N)c1=O

MAR-TRE-0fda4e82-64
0.208

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Cn1c(O)c(NCC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-9
0.208

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Cc1nn(C)cc1-c1cc(-c2cncc3ccccc23)c(=O)n(-c2cccc(Cl)c2)c1

DAR-DIA-5d6f1b43-26
0.200

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Cc1nc2ccc(NC(=O)c3cc[nH]c(=O)c3)cn2n1

COM-UCB-1ef4e90e-21
0.200

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Cc1ccc(NCc2nnc3n(C)c(=O)c4ccccc4n23)cc1C

WIL-UNI-d4749f31-1
0.200

View
Cn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cncc3ccccc23)c1=O

PET-UNK-94460c07-1
0.198

View
Cc1ccn(-c2cncc3ccccc23)c(=O)c1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-3
0.198

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

DAR-DIA-5d6f1b43-2
0.196

View
COc1ccccc1OCCNC(=O)c1cc[nH]c(=O)c1

BEN-DND-7e92b6ca-1
0.195

View
CN1CCN(c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2)CC1

DAR-DIA-5d6f1b43-18
0.194

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1cc[nH]c(=O)c1

ERI-UCB-fbdd3ea1-29
0.194

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O=c1[nH]cc(-c2cccc(Cl)c2)c(=O)n1-c1cncc2ccccc12

PET-UNK-e8933450-1
0.194

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Cn1c(O)c(CCC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-12
0.192

View
Cn1c(=O)n(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc21

ADA-UCB-b1b30a00-1
0.192

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c1ccc2[nH]ccc2c1

KTA-UNK-dac325de-2
0.190

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Cn1c(C(NC(=O)Cc2cc3ccccc3[nH]2)c2cccc(Cl)c2)nc2ccccc21

ALP-POS-ddb41b15-8
0.189

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CN1CCN(Cc2ccn(-c3cncc4ccccc34)c(=O)c2-c2cccc(Cl)c2)CC1

DAR-DIA-5d6f1b43-7
0.189

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Cn1c(O)c(CNC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-10
0.188

View
CC(=O)N1CCN(c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2)CC1

DAR-DIA-5d6f1b43-20
0.187

View
Cn1nncc1CC(=O)N[C@@H](c1ccc(Cl)cc1)c1nc2ccccc2n1C

BAR-COM-655b106d-3
0.186

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Cn1c(-c2ccc(NC(=O)C3CCCCC(=O)N3)cc2)nc2ccccc21

COM-UCB-8c7d23dc-7
0.186

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Cn1c(-c2ccc(NC(=O)C3CCCCC(=O)N3)cc2)nc2ccccc21

COM-UCB-1ef4e90e-10
0.186

View
Cc1c(-c2cccnc2)cn(-c2cccc(Cl)c2)c(=O)c1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-33
0.185

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Cn1c(=O)c(=O)n(CC(=O)O)c2ncccc21

MAR-TRE-7f7bb9f0-87
0.185

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

PET-UNK-e8933450-2
0.185

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

EDJ-MED-eb111c00-1
0.184

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

MIC-UNK-91acba05-2
0.184

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CNC(=O)CN1CC(C(=O)N(C#N)c2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-f860268d-4
0.184

View
CNC(=O)CN1C[C@@H](C(=O)N(C#N)c2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-f860268d-1
0.184

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Cn1nncc1CC(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C

BAR-COM-655b106d-1
0.184

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

DAR-DIA-5d6f1b43-8
0.184

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Cn1nncc1CC(=O)NC(c1ccccc1)c1nc2ccccc2n1C

BAR-COM-4e090d3a-6
0.184

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C=CC(=O)N(c1ccc2cc[nH]c2c1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-68
0.183

View
Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)Nc3cccnc3)ccc21

MAR-TRE-d0525fbf-33
0.182

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CC(C)(C)c1ccn(-c2cncc3ccccc23)c(=O)c1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-11
0.182

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O=C(CCl)N1CCN(C(c2cccc(Cl)c2)n2ccc3ccccc32)CC1

DAR-DIA-3e9bbd81-15
0.182

View
N#CNC(=O)CN1CC(C(=O)N(C#N)c2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-f860268d-6
0.181

View
Cn1nccc1C(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-cc48ee33-1
0.181

View
N#CNC(=O)CN1C[C@@H](C(=O)N(C#N)c2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-f860268d-3
0.181

View
Cc1cc(C)n(-c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2)n1

DAR-DIA-5d6f1b43-23
0.181

View
O=C1C(=O)N(Cc2cc(=O)[nH]c3ccccc23)c2cc(-c3cccc(Cl)c3)ccc21

DAR-DIA-53551c05-18
0.181

View
O=c1c(-c2ccc3ccccc3c2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccccc2)C1

BRU-UNI-418e22dc-3
0.181

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Cn1c(-c2cn(C(=O)CCl)c3cc(O)ccc23)nc2ccccc21

SEB-HKI-06b43755-2
0.179

View
O=c1c(-c2cccc(Cl)c2)c(CN2CCNCC2)ccn1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-6
0.179

View
O=C(c1ccc2nnnn2c1)N1CCn2c(cc3ccccc32)C1

WIL-UNI-2a57d06c-25
0.178

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O=c1cc(-c2ccc(O)c(O)c2)oc2c1ccc1ccccc12

BRU-UNI-418e22dc-11
0.178

View
Cn1c(=O)n(CC(=O)Nc2cccnc2)c2ccccc21

MAR-TRE-4b834d9a-31
0.178

View
O=c1ccc(-c2ccc3ccccc3c2)c2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cc2)C1

BRU-UNI-418e22dc-1
0.178

View
O=c1c(-c2cccc(Cl)c2)c(Cl)ccn1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-5
0.177

View
O=C1C(=O)N(Cc2cc(=O)[nH]c3ccccc23)c2cc(Br)ccc21

DAR-DIA-53551c05-19
0.177

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COCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O

KEI-TRE-d5e2018a-58
0.177

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COCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O

MAR-TRE-4b834d9a-43
0.177

View
O=c1c(-c2cccnc2)cc2cc(F)c(Cl)cc2n1-c1ccccc1

RAI-NOV-c18e0037-5
0.177

View
Cc1ccncc1-n1cc(C#N)cc(-c2cccc(Cl)c2)c1=O

ADA-UCB-6c2cb422-5
0.177

View
CNc1nccc(-c2cc(-c3cncc4ccccc34)c(=O)n(-c3cccc(Cl)c3)c2)n1

DAR-DIA-5d6f1b43-28
0.177

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COCCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-eb111c00-2
0.177

View
O=C1NC(=O)C(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-70d163b2-2
0.176

View
Cc1nn(C)cc1-c1cn(-c2cccc(Cl)c2)c(=O)c(-c2cncc3ccccc23)c1C

DAR-DIA-5d6f1b43-25
0.176

View
O=C1C(=O)N(Cc2cc(=O)[nH]c3ccccc23)c2ccccc21

DAR-DIA-53551c05-21
0.176

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-c99b2211-2
0.175

View
CNC(=O)CN1C(=O)c2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1C(F)(F)F

VLA-UNK-61877630-1
0.175

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

RAL-THA-a9c31980-4
0.175

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CCn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cncc3ccccc23)c1=O

PET-UNK-94460c07-2
0.175

View
CC(NC(=O)c1cnc2sccn2c1=O)c1nc2ccccc2n1C

WIL-UNI-d4749f31-31
0.175

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N#Cc1cccc(C(N2CCN(C(=O)CCl)CC2)n2ccc3ccccc32)c1

DAR-DIA-3e9bbd81-16
0.175

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

PET-UNK-7955f415-3
0.174

View
N#CCCn1c(=O)n(CCC#N)c2ccccc21

MAR-TRE-a3327163-52
0.174

View
CNC(=O)CN1C[C@@](COC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-7955f415-1
0.174

View
O=c1[nH]c2c(-c3ccccc3F)sc(=S)n2c2ccccc12

MAT-POS-b5746674-43
0.174

View
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc[nH]c(=O)c3)CC2)c1C

BEN-DND-7e92b6ca-8
0.174

View
Cn1nc(NC(=O)Cc2cccc(Cl)c2)c2ccccc21

NAU-LAT-a5c7d7cb-11
0.174

View
Cc1ccc(Nc2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)c(C)c1

TER-UNK-b9d4d16f-4
0.173

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

MAR-TRE-fffca54f-28
0.173

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C[C@@H]1NC(=O)c2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

MAT-POS-777f5926-1
0.173

View
O=[N+]([O-])c1ccc(-n2nc(-c3ccc4ccccc4c3)cc2-c2ccc(F)cc2)c([N+](=O)[O-])c1

DRV-DNY-3e405af9-2
0.173

View
CC1NC(=O)c2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

MAT-POS-22e8b45a-4
0.173

View
CC1(C(=O)Nc2cncc3ccccc23)COC(=O)c2ccc(Cl)cc21

MAT-POS-2e8b2191-5
0.173

View
Cn1c(O)c(NOC(N)=S)c2ccccc21

SAN-PRS-3c4a6997-8
0.173

View
Cn1c(=O)c(=O)n(CC(=O)O)c2cccnc21

MAR-TRE-9c797165-18
0.173

View
CNC(=O)CN1C(=O)c2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1=O

DAR-DIA-70d163b2-1
0.173

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

MAR-TRE-fffca54f-17
0.172

View
Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2

MAT-POS-1e0c1c67-1
0.172

View
Cn1c([C@@H](NC(=O)Cc2ccncc2)c2ccc(Cl)cc2)nc2ccccc21

BAR-COM-655b106d-4
0.172

View
Cc1ccncc1-c1ccc(=O)n(-c2cccc(NC(=O)c3ccco3)c2)c1

BEN-VAN-5787f7d3-4
0.171

View
O=C1NC[C@@](F)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

PET-UNK-407a74a5-8
0.171

View
CN1C[C@@H](C(=O)N(C#N)c2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

PET-UNK-064639eb-2
0.171

View
CN1CC(C(=O)N(C#N)c2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

PET-UNK-064639eb-5
0.171

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O=C(On1nnc2ccccc21)c1ccc2[nH]ccc2c1

MAD-UNK-2d4faae7-1
0.170

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Cc1ccc(-c2nc(NC(=O)c3cc4ccccc4o3)sc2C)cc1

MAT-POS-ea426761-6
0.170

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CC1=NC(Cc2ccccc2)C(=O)Nc2c1ccc1ccccc21

UNK-UNK-2ede4078-101
0.170

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Cc1ccc([C@@H]2CC(c3cc4ccccc4oc3=O)=Nc3ccccc3N2)cc1

BRU-UNI-248b30bc-37
0.170

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O=c1c(-c2cccc(Cl)c2)c(C(F)(F)F)ccn1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-4
0.170

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O=C(Nc1cccnc1)C1CCCN(c2cc(=O)[nH]cn2)C1

MAR-TRE-2fd8122f-8
0.170

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Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4ncccc4c3)ccc21

WIL-UNI-d4749f31-27
0.170

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Discussion:

Contributor: Stefano Piana-Agostinetti, D.E. Shaw Research - Fri, 02 Oct 2020 15:53:42 +0000