Molecule Details

MIC-UNK-8373f97b-3 View Submission
C[S+]([O-])CC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
C[S+]([O-])CC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21
MW: 376.06
Fraction sp3: 0.22
HBA: 3
HBD: 2
Rotatable Bonds: 5
TPSA: 81.26
cLogP: 2.94
Covalent Warhead: ✔️
Covalent Fragment: ✗

charged oxygen or sulfur atoms

Cations

Filter22_sulfonium_salt

quaternary

Long aliphatic chain

Tri_Pentavalent_S

CCNC(=O)CC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-10ba69b4-2
0.662

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CC(C)NC(=O)CC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-10ba69b4-3
0.654

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O=C(CC1(CC(=O)NC2CC2)C(=O)Nc2ccccc21)Nc1cccc(Cl)c1

MIC-UNK-10ba69b4-1
0.627

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NC(=O)NC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-8373f97b-1
0.518

View
NC(=O)CC1(NC(=O)Cc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-8373f97b-2
0.380

View
O=C(Cc1cn[nH]c1)Nc1cccc(Cl)c1

MIC-UNK-66895286-2
0.373

View
Cc1[nH]ncc1CC(=O)Nc1cccc(Cl)c1

MIC-UNK-66895286-3
0.365

View
Cc1ccncc1CC(=O)Nc1cccc(Cl)c1

EDJ-MED-49816e9b-1
0.345

View
Cc1cc(O)ncc1CC(=O)Nc1cccc(Cl)c1

MIC-UNK-66895286-4
0.337

View
O=C(Cc1cnc(O)c2ccccc12)Nc1cccc(Cl)c1

MIC-UNK-66895286-5
0.337

View
O=C(Cn1c(=O)[nH]c2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-14
0.330

View
CC(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1cccc(Cl)c1

TRY-UNI-9f475305-11
0.330

View
CC1(C)Nc2ccccc2C1NC(=O)Cc1cccc(Cl)c1

RUB-POS-1325a9ea-24
0.326

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

BEN-DND-61647d40-11
0.326

View
O=C(NCCCNC(=O)Nc1cccc(Cl)c1)Nc1ccccc1

AAR-UNI-c25c2f1e-46
0.326

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

BEN-DND-02317c5c-12
0.323

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

MAT-POS-bfb445d4-1
0.323

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

BEN-DND-61647d40-12
0.323

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

MAT-POS-3b92565d-14
0.323

View
O=C(Cc1cncc2cnccc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-15
0.323

View
O=C(Cc1c[nH]c2ncccc12)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-12
0.319

View
O=C(Cc1cncc2ccncc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-16
0.319

View
O=C(Cc1cncc2ccccc12)Nc1cccc(Cl)c1

PET-UNK-8922bd3c-1
0.319

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

JAG-UCB-252a2f58-1
0.315

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

BEN-DND-02317c5c-11
0.312

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

JIN-POS-6dc588a4-1
0.312

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

BEN-DND-61647d40-13
0.312

View
O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

RUB-POS-1325a9ea-23
0.309

View
O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

VLA-UCB-1dbca3b4-1
0.309

View
O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

ALP-POS-90e38439-1
0.309

View
O=C(Cc1cccc(Cl)c1)NC1C(=O)Nc2ccccc21

NAU-LAT-a5c7d7cb-13
0.309

View
O=C1CC[C@@H](C(=O)Nc2cccc(Cl)c2)CN1

JAG-UCB-ef2c0e8e-10
0.307

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

JAG-UCB-77729364-1
0.304

View
O=C1CC(NC(=O)Cc2cccc(Cl)c2)c2ccccc2N1

ROB-UNI-daaf9793-2
0.302

View
O=C1CC(NC(=O)Cc2cccc(Cl)c2)c2ccccc2N1

NAU-LAT-a5c7d7cb-14
0.302

View
CC1(NC(=O)Cc2cccc(Cl)c2)CCNC1=O

MAT-POS-0bc33984-2
0.300

View
N#CC(C(=O)Nc1cccc(Cl)c1)C(=O)c1cccs1

JOH-UNI-c7afdb96-5
0.297

View
O=C1OC(N2C(=O)CC[C@H]2C(=O)Nc2cccc(Cl)c2)c2ccccc21

AAR-POS-fca48359-9
0.295

View
O=C1O[C@@H](N2C(=O)CC[C@H]2C(=O)Nc2cccc(Cl)c2)c2ccccc21

FAR-UNI-736b943a-7
0.295

View
CC(=O)N1CCN(C(=O)Cc2ccc3c(c2)C(=O)C(C(=O)Nc2cccc(Cl)c2)C3)CC1

RIT-AID-d1f3f5d2-1
0.291

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Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

JAG-UCB-cedd89ab-8
0.289

View
Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-12
0.289

View
C=CC(=O)N(c1cccc(Cl)c1)C(C(=O)Nc1cccc(Cl)c1)c1cccnc1

JAN-GHE-d851b096-9
0.286

View
O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1cccc(Cl)c1

MAR-TRE-d0525fbf-58
0.284

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Nc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

DAR-DIA-23aa0b97-13
0.284

View
O=C(Nc1ccccc1)c1cccc(Cl)c1

CHR-SOS-7098f804-8
0.280

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Cc1c(N)cncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-9
0.280

View
O=C(NCCNC(=O)Nc1ccccc1)NCc1cccc(Cl)c1

AAR-UNI-c25c2f1e-78
0.280

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JAN-GHE-83b26c96-19
0.279

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JOR-UNI-2fc98d0b-7
0.279

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-14
0.279

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

WAR-XCH-eb7b662f-7
0.279

View
O=C(O)CCCc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

JAN-LUN-3e0f9c09-1
0.278

View
O=C(O)CCCc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

JAN-LUN-8953ce76-6
0.278

View
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)cc1

MAR-TRE-74c6519b-62
0.278

View
C=CC(=O)N(c1ccc(NC(C)=O)cc1)[C@@H](C(=O)Nc1cccc(Cl)c1)c1cccnc1

JAN-GHE-d851b096-4
0.278

View
C=C(C(=O)Nc1cccc(Cl)c1)c1cccnc1

BEN-DND-61647d40-20
0.278

View
O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)Nc1cccc(Cl)c1

MAR-TRE-3e4e6814-40
0.277

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

JAN-GHE-5a013bed-9
0.276

View
O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccncc12

EDJ-MED-c8e7a002-16
0.276

View
N#CC(C(=O)Nc1ccccc1)C(=O)c1cccc(Cl)c1

JOH-UNI-c7afdb96-4
0.275

View
O=C(Nc1cccc(Cl)c1)C(c1cccnc1)N1C(=O)C=CC1=O

JAN-GHE-d851b096-2
0.273

View
Cn1ncc2c(NC(=O)Cc3cccc(Cl)c3)cncc21

RUB-POS-1325a9ea-15
0.273

View
O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)Nc1cccc(Cl)c1

MAR-TRE-3e4e6814-83
0.272

View
O=C(Cc1cccc(Cl)c1)Nn1nncc1C1CC1

JAN-GHE-f4ca5a00-17
0.271

View
O=C(CCl)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-6388eba6-1
0.271

View
O=C(NCCC1(O)C(=O)Nc2ccccc21)c1cncnc1

MAR-TRE-66ac689e-35
0.271

View
O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

EDJ-MED-c8e7a002-11
0.271

View
O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

NAU-LAT-a5c7d7cb-10
0.271

View
CCNc1ccc(F)c(Cc2cc(NCC(=O)Nc3cccc(Cl)c3)ccc2Cl)n1

BEN-VAN-ed886787-18
0.270

View
O=C(Cc1cccc(Cl)c1)NC1CCNC1=O

MIC-UNK-42806bd5-1
0.270

View
O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.270

View
O=C(Cc1cccc(Cl)c1)Nc1cn[nH]c1

MIC-UNK-66895286-1
0.270

View
O=C(Cc1cccc(Cl)c1)N[C@H]1CCNC1=O

MAT-POS-500ca5bf-2
0.270

View
O=C(Cc1cccc(Cl)c1)NC1CCNC1=O

ALP-POS-90e38439-2
0.270

View
O=C(Nc1cccc(Cl)c1)[C@@]1(c2cccnc2)CO1

BEN-DND-61647d40-19
0.269

View
Cn1cc(NC(=O)Cc2cccc(Cl)c2)c2ccccc2c1=O

MAT-POS-4211dce8-1
0.268

View
C=CS(=O)(=O)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-5a552082-1
0.268

View
O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

MIC-UNK-42806bd5-2
0.267

View
O=C1CC(NC(=O)Cc2cccc(Cl)c2)C(=O)N1

MIC-UNK-fc94cdb5-1
0.267

View
O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

ALP-POS-90e38439-3
0.267

View
O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

ALP-POS-8b8a49e1-5
0.267

View
Cn1nnnc1NC(=O)Cc1cccc(Cl)c1

VLA-UNK-411a133b-2
0.267

View
O=C(Cc1cccc(Cl)c1)NC1=CC(=O)c2ccccc2C1

ROB-UNI-daaf9793-3
0.265

View
C=CC(=O)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-2dd971ce-1
0.265

View
Cc1nnc(NC(=O)Cc2cccc(Cl)c2)n1C

JAG-UCB-a3ef7265-15
0.264

View
Cc1[nH]ncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-21
0.264

View
Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1

EDG-MED-0da5ad92-13
0.264

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

VLA-UNK-411a133b-1
0.264

View
O=C(Cc1cccc(Cl)c1)NC1CNCc2ccccc21

RUB-POS-1325a9ea-6
0.263

View
O=C(Cc1cccc(Cl)c1)Nc1ccns1

PET-UNK-158bee2a-2
0.261

View
Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1

EDG-MED-0da5ad92-12
0.261

View
O=C(Cc1cccc(Cl)c1)NC1C(=O)NCc2ccccc21

RUB-POS-1325a9ea-7
0.260

View
O=C(Cc1cccc(Cl)c1)NC1CS(=O)(=O)Cc2ccccc21

RUB-POS-1325a9ea-21
0.260

View
CC(=O)NCC(C(=O)Nc1cccc(Cl)c1)c1cncc2ccccc12

NAU-LAT-4ce8bf23-1
0.259

View
O=C(Cc1ccccc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-6
0.258

View
O=C(Cc1cccc(Cl)c1)Nc1c[nH]c(=O)c2ccccc12

JIN-POS-6dc588a4-19
0.258

View
O=C(Cc1cccc(Cl)c1)Nc1c[nH]c(=O)c2ccccc12

MAT-POS-bb423b95-6
0.258

View
O=C(Cc1cccc(Cl)c1)Nc1c[nH]c(=O)c2ccccc12

JOH-UNI-6fede743-3
0.258

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CC(=O)N2

RUB-POS-1325a9ea-1
0.257

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Discussion:

Contributor: Michal K - Sun, 09 Aug 2020 00:09:44 +0000