Molecule Details

DOU-UNK-b5326f8f-7 View Submission
CC(=O)N1C(c2cccc(N3CCCC3=O)c2)CN(C(O)c2cccs2)C2CC(=O)N(c3cnccc3C)C21
Molecular Properties
SMILES:
CC(=O)N1C(c2cccc(N3CCCC3=O)c2)CN(C(O)c2cccs2)C2CC(=O)N(c3cnccc3C)C21
MW: 545.665
Fraction sp3: 0.38
HBA: 7
HBD: 1
Rotatable Bonds: 5
TPSA: 97.29
cLogP: 3.60622
Covalent Warhead: ✗
Covalent Fragment: ✔️

non_ring_acetal

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

AAR-POS-d2a4d1df-2

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O=C(CCl)NNC(=O)c1cc2c(s1)CCCC2

AAR-POS-d2a4d1df-26

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Cc1cc(CN(C)C(=O)NC2CC2)no1

AAR-POS-d2a4d1df-9

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

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

MED-COV-4280ac29-15

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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

AAR-POS-d2a4d1df-20

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1

AAR-POS-0daf6b7e-14

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CC(=O)N1CCN(C(O)c2cccs2)C2CC(=O)N(c3cnccc3C)C21

DOU-UNK-b5326f8f-4
0.526

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CC(=O)N1C(CNS(=O)(=O)c2ccc(C)cc2)CN(C(O)c2cccs2)C2CC(=O)N(c3cnccc3C)C21

DOU-UNK-b5326f8f-5
0.515

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CC(=O)N1CCN(C(O)c2cccs2)CC1c1cccc(N2CCCC2=O)c1

DOU-UNK-b5326f8f-9
0.496

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CC(=O)N1CCN(Cc2cccs2)C2CC(=O)N(c3cnccc3C)C21

DOU-UNK-b5326f8f-8
0.389

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CC(=O)N1CCN(C(C(=O)Nc2cccc(N3CCCC3=O)c2)c2cccs2)CC1

MAK-UNK-902cc841-3
0.331

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Cc1ccncc1-c1ccc(=O)n(-c2cccc(N3CCCC3=O)c2)c1

BEN-VAN-5787f7d3-10
0.300

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CC(=O)N(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-5
0.299

View
CCOc1cnc(-c2cnccc2C)cc1-c1cccc(N2CCCC2=O)c1

BEN-VAN-5787f7d3-12
0.296

View
CCc1cnc(-c2cnccc2C)cc1-c1cccc(N2CCCC2=O)c1

BEN-VAN-5787f7d3-11
0.295

View
CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-6435e6c2-4
0.295

View
CC(=O)N1CCN(C(C(=O)Nc2cccc(N3CCCC3=O)c2)c2ccsc2)CC1

MAK-UNK-902cc841-4
0.293

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CC(=O)Oc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-1
0.292

View
CC(=O)N(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-2
0.289

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CC(=O)N(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-11
0.289

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Cc1ccncc1N1C(=O)CCN(c2cccc(Cl)c2)C1=O

PET-UNK-5eca9d1d-3
0.285

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CC(C)(CNC(=O)CNc1cccc(N2CCCC2=O)c1)c1ccncc1

AAR-UNI-c25c2f1e-61
0.280

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CC(=O)C(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-6
0.280

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CC(=O)N(Cl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-4
0.278

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CC(=S)N(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-8
0.277

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O=C(Cc1cccc(N2CCCC2=O)c1)Nc1cccnc1

MAR-TRE-2fd8122f-39
0.273

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Cc1ccncc1N1C(=O)CC(c2cccc(Cl)c2)C1=O

VLA-UCB-1dbca3b4-4
0.272

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CCC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-9
0.271

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Cc1ccncc1N1CCN(c2cccc(Cl)c2)C1=O

JAG-UCB-cedd89ab-1
0.270

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COc1ccccc1[C@@H]1CN(c2cccc(Cl)c2)C(=O)N(c2cnccc2C)C1

ADA-UCB-6c2cb422-7
0.270

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NC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-15
0.270

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NC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-8
0.270

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CC(=O)Cc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-20
0.270

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CC(NC(=O)c1cncnc1)c1cccc(N2CCCC2=O)c1

MAR-TRE-799db12b-49
0.269

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O=C1CCCN1c1cccc(C2c3ccccc3C(c3ccccc3)CN2C(=O)CCl)c1

DAV-CRI-8c8dd668-1
0.268

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CC(=O)Sc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-3
0.267

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CCNC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-17
0.267

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CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2cccs2)CC1

MAK-UNK-902cc841-15
0.266

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CC(O)C(N)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-34
0.265

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CC(=S)C(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-7
0.264

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CNC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-16
0.263

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Cc1ccncc1N1C(=O)[C@H](c2cccc(Cl)c2)CN(C)C1=O

PET-UNK-7a31b064-3
0.262

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C=CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-10dfa458-3
0.261

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N#CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-10dfa458-22
0.261

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Cc1ccncc1-c1ccc(=O)n(-c2cc(Cl)cc(N3CCCC3=O)c2)c1

BEN-VAN-5787f7d3-6
0.259

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CCN1C[C@@H](c2cccc(Cl)c2)C(=O)N(c2cnccc2C)C1=O

PET-UNK-7a31b064-4
0.256

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CCC(N)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-33
0.254

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CC(=O)Nc1cc(N2CCCC2=O)ccn1

MAK-UNK-c8c8f7e2-12
0.254

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CC(=O)Nc1cc(N2CCCC2=O)ccn1

MAK-UNK-7a704a63-7
0.254

View
O=C(NCc1cccc(N2CCCC2=O)c1)c1cncnc1

MAR-TRE-799db12b-69
0.254

View
CCNc1ncc(C)cc1C1CC(=O)N(c2cnccc2C)C2C1OC(N[S](=O)=O)CN2C(=O)CCl

SEL-UNI-cd366922-4
0.253

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

AAR-POS-0daf6b7e-11
0.250

View
O=C(CCl)Nc1cccc(N2CCCC2=O)c1

LON-WEI-8f408cad-1
0.250

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-10
0.250

View
Cc1ccncc1N1CCC(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-1
0.250

View
Cc1ccncc1N1C(=O)Cc2ccc(NC(=O)c3ncnc4[nH]ccc34)cc21

VLA-UCB-00f2c2b3-6
0.248

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Cc1ccncc1N1C(=O)NC[C@@H](c2cccc(Cl)c2)C1=O

PET-UNK-eda34f30-1
0.248

View
Cc1ccncc1C1C(=O)N(c2cccc(C#N)c2)CCN1C(=O)CCl

MIC-UNK-df342a3f-2
0.246

View
Cc1ccncc1N1C(=O)CCN(CC(N)=O)C1=O

KIM-UNI-60f168f5-4
0.246

View
CC(=O)Nc1cc(N2CCCC2=O)ccc1C

MAK-UNK-7a704a63-18
0.246

View
CC(=O)Nc1cccc(N2CC(C)CC2=O)c1

MAK-UNK-c8c8f7e2-43
0.246

View
CC(=O)Nc1cncc(N2CCCC2=O)c1

MAK-UNK-7a704a63-6
0.246

View
CC(=O)Nc1cncc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-11
0.246

View
CC(=O)Nc1cc(N2CCCC2=O)ccc1C

MAK-UNK-c8c8f7e2-41
0.246

View
O=C1CCCN1c1cccc(-c2noc(-c3ccnc4[nH]ccc34)n2)c1

COM-UCB-1ef4e90e-23
0.245

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C[C@H](CNC(=O)c1cccc(N2CCCC2=O)c1)CN(C)c1ccccc1

AAR-UNI-c25c2f1e-103
0.245

View
CN(c1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1)S(C)(=O)=O

MAK-UNK-1e8f9e3c-2
0.244

View
O=C(NCCl)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-18
0.244

View
N#CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-10dfa458-32
0.243

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O=C(NCc1cccnn1)Nc1cccc(N2CCC2=O)c1

BAR-COM-4e090d3a-60
0.242

View
CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-4
0.241

View
CS(=O)(=O)NC[C@@H](C(=O)N1CCCc2ccncc21)c1cccs1

DAN-RED-da448e80-19
0.241

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CC(NC(=O)Nc1cccc(N2CCCCC2=O)c1)c1ccn[nH]1

BAR-COM-0f94fc3d-53
0.241

View
Cc1ccncc1N1CCC(c2cccc(Cl)c2)S1(=O)=O

EDJ-MED-49816e9b-4
0.240

View
COC(C)C(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-31
0.240

View
Cc1ccncc1N1C(=O)C(c2cccc(C#N)c2)CCN1C(=O)CCl

MIC-UNK-e8a42ca9-1
0.239

View
N#CS(=O)(=O)Nc1cccc(C(=O)Oc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-10dfa458-23
0.239

View
COC(=O)c1cccc(NS(=O)(=O)C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-2
0.239

View
CS(=O)(=O)Nc1cccc(C(=O)OC(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-5
0.239

View
Cc1ccncc1C1CCN(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-2
0.238

View
CC(=O)Nc1ccnc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-10
0.237

View
CC(=O)Nc1ccnc(N2CCCC2=O)c1

MAK-UNK-7a704a63-5
0.237

View
CC(=O)Nc1cc(C)cc(N2CCCC2=O)c1

MAK-UNK-7a704a63-17
0.237

View
CC(=O)Nc1cc(C)cc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-40
0.237

View
CS(=O)(=O)Nc1cccc(C(=O)Oc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-7
0.237

View
COC(C)C(N)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-32
0.236

View
Cc1ccncc1N1C(=O)CCN(CC(=N)N)C1=O

KIM-UNI-60f168f5-3
0.236

View
CC(=O)Nc1ccc(C)c(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-39
0.235

View
CC(=O)Nc1ccc(C)c(N2CCCC2=O)c1

MAK-UNK-7a704a63-16
0.235

View
Cc1ccc(NC(=O)CN2Cc3ccccc3C(c3ccccc3)C2)cc1N1CCCC1=O

JAR-IMP-ed466bb3-5
0.235

View
CC(=O)N1CCN(C(C(=O)Nc2cnccc2C)c2ccsc2)CC1

MAK-UNK-902cc841-17
0.235

View
Cc1ccncc1C1CCN(c2cccc(Cl)c2)S1(=O)=O

EDJ-MED-49816e9b-6
0.234

View
COC(=O)c1cccc(NS(=O)(=O)CC(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-1
0.234

View
Cc1ccncc1N1C(=O)CCN(CCC(N)=O)C1=O

KIM-UNI-60f168f5-6
0.234

View
N#CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-10dfa458-25
0.234

View
Cc1ccncc1-n1c2c(ccc1=O)N(CC(N)=O)CCC2

KIM-UNI-60f168f5-8
0.233

View
COC(=O)c1cccc(NS(=O)(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-3
0.233

View
Cc1cc(F)nc(F)c1-c1ccc(=O)n(-c2cccc(N3CCCC3=O)c2)c1

BEN-VAN-5787f7d3-1
0.232

View
Cc1ccncc1NC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cccc(Cl)c1

MAR-TRE-4b834d9a-26
0.232

View
CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-1e8f9e3c-1
0.231

View
CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-6
0.231

View
CC(=O)Nc1cnccc1C(c1cccs1)N1CCN(C(C)=O)CC1

MAK-UNK-902cc841-16
0.231

View
C=CC(=O)NC1CN(c2cc(C)cc(F)c2)C(=O)N(c2cnccc2C)C1

AGN-NEW-63f62ae9-2
0.230

View
C=CC(=O)NC1CN(c2cc(C)cc(Cl)c2)C(=O)N(c2cnccc2C)C1

AGN-NEW-63f62ae9-1
0.230

View
COc1ccc(N2CCCC2=O)cc1NC(C)=O

MAK-UNK-7a704a63-24
0.230

View
CS(=O)(=O)NC[C@@H](C(=O)N1CCc2ccncc21)c1cccs1

DAN-RED-da448e80-18
0.228

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Discussion:

Contributor: Doug Orsi - Thu, 26 Mar 2020 23:15:00 +0000