Molecule Details

O=C(Nc1ccc(Oc2ncccn2)cc1)C(=O)N1CCN(Cc2cccs2)CC1
3-aminopyridine-like Made Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1ccc(Oc2ncccn2)cc1)C(=O)N1CCN(Cc2cccs2)CC1
MW: 423.498
Fraction sp3: 0.24
HBA: 7
HBD: 1
Rotatable Bonds: 5
TPSA: 87.66
cLogP: 2.6133
Covalent Warhead:
Covalent Fragment: ✔️
Source
Enamine REAL: Z755740660
MolPort: MolPort-047-462-176
Order Status
Ordered: 2020-04-29
Synthesis Location: enamine
Shipped: 2020-05-20

alpha_dicarbonyl

diketo group

α-Diketones

Filter41_12_dicarbonyl

1,2-dicarbonyl not in ring

Oxalyl

O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5

View

O=C(CC(=O)N1CCN(Cc2cccs2)CC1)Nc1ccc(Oc2ncccn2)cc1

MAK-UNK-b1d4dcd7-2
0.687

View
CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-6435e6c2-2
0.440

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C=CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-2
0.436

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CC(=O)Nc1ccc(Oc2ncccn2)cc1

AAR-POS-0daf6b7e-33
0.419

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O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.418

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O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.418

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N#CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-21
0.412

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O=C(C1C(O)CCCN1Cc1ccccc1)N1CCN(Cc2cccs2)CC1

MAK-UNK-b1d4dcd7-5
0.356

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O=C(CC1C(O)CCCN1Cc1ccccc1)N1CCN(Cc2cccs2)CC1

MAK-UNK-b1d4dcd7-4
0.350

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CC1C(O)CCCN1C(C(=O)N1CCN(Cc2cccs2)CC1)c1ccccc1

MAK-UNK-b1d4dcd7-7
0.350

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O=C(C(Nc1nc2ccccc2[nH]1)c1ccccc1O)N1CCN(Cc2cccs2)CC1

MAK-UNK-b1d4dcd7-1
0.349

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CC(=O)N1CCN(C(C(=O)N2CCN(Cc3cccs3)CC2)c2ccsc2)CC1

MAK-UNK-902cc841-1
0.343

View
C=CC(=O)NC1CCN(Cc2cccs2)CC1

SAD-SAT-1f400d17-8
0.337

View
Cc1ccc(-c2ccccc2NC(=O)Cn2c(=O)n(Cc3cccs3)c3ncccc32)o1

MAR-TRE-b77b7921-44
0.294

View
O=C(Cc1cccs1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-1
0.281

View
O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NC1CCCCC1

MAR-TRE-f6f5f473-15
0.274

View
O=C(CCl)N1CCN(Cc2cccs2)CC1C1CCCNC1Cl

DAV-CRI-0207e898-1
0.271

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Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21

MAR-TRE-f6f5f473-5
0.270

View
CCc1ccccc1NC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21

MAR-TRE-f6f5f473-60
0.265

View
Cc1cc(C)cc(NC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)c1

MAR-TRE-f6f5f473-64
0.263

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O=C(NCc1cccs1)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-75
0.263

View
O=C(CCl)N1CCN(Cc2nc(-c3cccs3)no2)CC1

NAU-LAT-64f4b287-3
0.257

View
Cc1cccc(NC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)c1

MAR-TRE-f6f5f473-3
0.256

View
O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)Nc1cccc(F)c1

MAR-TRE-74c6519b-84
0.256

View
C=CC(=O)N1CCN(Cc2cncs2)CC1

AHN-SAT-02ef6d10-6
0.256

View
CC(=O)N1CCN(Cc2cccs2)CC1C1C(O)CCCN1Cc1ccccc1

MAK-UNK-b1d4dcd7-10
0.254

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C=CC(=O)N1CCN(Cc2ccc(CC)s2)CC1

SAD-SAT-b55127ae-10
0.253

View
O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)c1ccc(F)cc1

MAR-TRE-04c86cea-29
0.252

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Cc1ccc(C)c(NC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)c1

MAR-TRE-f6f5f473-57
0.250

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O=C1C(c2ccccc2)N2CCCC(O)C2C2CN(Cc3cccs3)CCN12

MAK-UNK-b1d4dcd7-11
0.250

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O=C(CCl)N1CCN(Cc2cnc(Cc3ccccc3)s2)CC1

MED-COV-4280ac29-25
0.245

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O=C(CCl)N1CCN(Cc2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-2
0.244

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O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccccc1Cl

MAR-TRE-b77b7921-28
0.244

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COc1ccc(N(Cc2cccs2)C(=O)Cn2c(=O)cnc3ccccc32)cc1

UNK-UNK-2ede4078-66
0.241

View
N#CC1CN(C(=O)C(=O)Nc2cccc(-n3nccc3C(F)(F)F)c2)CCO1

UNK-CYC-68f84b31-13
0.241

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O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccco1

MAR-TRE-d0525fbf-61
0.241

View
O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccccc1

MAR-TRE-04c86cea-23
0.241

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C=CC(=O)N1CCN(Cc2cccnc2)CC1

SAD-SAT-b55127ae-4
0.239

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CC(=O)Nc1ccc(Oc2nccc(Nc3sc(C)nc3-c3ccccc3)n2)cc1

ASH-UNK-40b46b30-17
0.239

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O=C(CCl)N1CCN(Cc2cnc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-21
0.238

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CC(=O)Nc1cnccc1CN1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-2
0.236

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c1ccc(C2CN(c3ccc(Oc4ncccn4)cc3)Cc3ccccc32)cc1

JAR-IMP-ed466bb3-16
0.236

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O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-b77b7921-6
0.235

View
Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)cc1

MAR-TRE-04c86cea-66
0.235

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CC(=O)N1CCN(Cc2cccs2)C(C2C(O)CCCN2Cc2ccccc2)C1

MAK-UNK-b1d4dcd7-9
0.235

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NS(=O)(=O)CCNc1ncccc1CN1CCN(C(=O)CCl)CC1

STU-CHA-464c0256-1
0.234

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

DOU-UNK-b5326f8f-8
0.233

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CCn1c(=O)c(=O)n(CC(=O)NCc2cccs2)c2cccnc21

MAR-TRE-4b834d9a-40
0.231

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

SEA-TRI-9e600f3c-1
0.231

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C=C(Cc1ccon1)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

SEA-TRI-146a67b6-1
0.231

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O=C(Nc1ccccc1)Nc1ccc(-c2nnc(CN3CCC=C(F)C3)s2)nc1

MAK-UNK-ae34c249-3
0.231

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COc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-67
0.231

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-5
0.230

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)Nc3ccncc3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-22
0.230

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COCc1cc(CN2CCN(C(=O)CCl)CC2)sc1Br

JOH-UNI-27ac80fd-38
0.230

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-1
0.230

View
O=C(CF)N1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-24
0.228

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

AAR-POS-0daf6b7e-12
0.228

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-23
0.228

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Nc1ccnc(N2CCC3(CC2)CN(C(=O)Cc2cccs2)CCO3)n1

MAR-TRE-dab8f6ea-4
0.228

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N#Cc1nccc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-13
0.228

View
COc1cnc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-18
0.228

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

AAR-POS-d2a4d1df-20
0.228

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CN1CCN(C(=O)Cc2n[nH]c3ncccc23)CC1

IND-SYN-6c8299e8-4
0.228

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O=C(Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1)c1cncnc1

MAR-TRE-799db12b-17
0.227

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O=C(CCl)N1CC2CC1CN2Cc1cccs1

MAK-UNK-3f402c2b-26
0.227

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O=C(Cc1c[nH]c2ncccc12)N1CCN2CCC2C1

SAD-SAT-f25ee457-5
0.226

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O=CC(NC(=O)Cc1cccs1)C1N=C(C(=O)O)CCS1

MAR-UCB-195bc32d-3
0.226

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2cccnc2C#N)c1

MAK-UNK-849bee6c-1
0.226

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CC(=O)N1CCN(Cc2cc(Cl)cnc2NCCO)CC1

JAN-GHE-fd8d85a5-3
0.225

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O=C(Nc1ccccc1)Nc1ccc(N2CCN(C(=O)Cc3c[nH]c4ncccc34)CC2)nc1

MAK-UNK-de8f6d00-8
0.225

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5c(F)cccc5F)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-10
0.225

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

MAK-UNK-6ca90168-21
0.225

View
C=CC(=O)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-10dfa458-8
0.224

View
COCc1nc2c(NC(=O)Cc3cccs3)cccn2n1

MAR-TRE-74c6519b-97
0.224

View
CC(=O)N1CCN(C(C(=O)N2CCN(Cc3ccsc3)CC2)c2cccs2)CC1

MAK-UNK-902cc841-2
0.224

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(NC(=O)CCl)cc2C#N)c1

MAK-UNK-849bee6c-24
0.224

View
CC(=O)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-23d9e1b1-1
0.223

View
COc1ccc(NC(=O)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-6
0.223

View
C=C(Cc1ccno1)C(=O)N1CCN(Cc2cccc(C#N)c2)CC1

SEA-TRI-f93fcab4-1
0.223

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(CN3CCN(S(=O)(=O)c4cccc5cc(CCc6ccc(Cl)s6)c(Cc6cccs6)cc45)CC3)s2)CC1

MAK-UNK-e05327b2-1
0.222

View
O=C1NCCCc2cccc(CN3CCN(C(=O)CCl)CC3)c21

TAM-UNI-d1c3dd9f-15
0.222

View
Cn1c(=O)c(=O)n(CC(=O)NCc2cccs2)c2cccnc21

MAR-TRE-4b834d9a-7
0.222

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-4
0.222

View
O=C(CCl)N1CCN(C(=O)c2cccs2)CC1

AAR-POS-0daf6b7e-16
0.222

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccccc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-1
0.221

View
CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NCC2CC2)CC1

SIM-DEM-2843056b-7
0.221

View
O=C(CSc1nnnn1CCc1cccs1)Nc1cccnc1

MAR-TRE-74c6519b-35
0.221

View
O=C(CCl)N1CCN(Cc2ncc(Cc3ccccc3)s2)CC1

MED-COV-4280ac29-8
0.221

View
CC(=O)N1CCN(C(=O)c2ncccc2CCF)CC1

JON-UNI-bb9dc649-4
0.221

View
CC(=O)NCCc1c[nH]c2c(N3CCN(C(=O)Cc4c[nH]c5ncccc45)CC3)cc(F)cc12

MAK-UNK-10572812-12
0.220

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(C)cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-6
0.220

View
C=CC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1

SAD-SAT-f0a2747f-6
0.220

View
C=CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-1
0.220

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(CF)cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-9
0.219

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)C5CCCCC5)CC4)cc3o2)c(Br)c1

DRA-CSI-7ec17797-17
0.219

View
Cc1nc(C)c(CC(=O)N2CCN(Cc3ncccc3C)CC2)c(=O)[nH]1

MAR-TRE-c8530538-9
0.218

View
Cc1ccncc1NC(=O)C(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-7264f48c-4
0.218

View
O=C(O)C1CN(C(=O)Cc2c[nH]c3ncccc23)CCO1

MAR-TRE-3159af1a-90
0.218

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O=C(CCl)N1CCN(Cc2scc3ccccc23)CC1

PAU-UNI-b2b6b158-1
0.218

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Discussion: