Molecule Details

SAD-SAT-89668ff1-1 View Submission
N#CCC1CCN(C(=O)C(=O)N2CN(C(=O)CCl)c3ccccc32)CC1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
N#CCC1CCN(C(=O)C(=O)N2CN(C(=O)CCl)c3ccccc32)CC1
MW: 374.11
Fraction sp3: 0.44
HBA: 4
HBD: 0
Rotatable Bonds: 2
TPSA: 84.72
cLogP: 1.71
Covalent Warhead: ✔️
Covalent Fragment: ✔️

alpha_dicarbonyl

diketo group

α-Diketones

Filter41_12_dicarbonyl

1,2-dicarbonyl not in ring

Oxalyl

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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O=C(CCl)N1CCN(C(=O)c2ccco2)CC1

AAR-POS-d2a4d1df-29

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N#Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1

MAK-UNK-10dfa458-40
0.321

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O=C(CCl)N1c2ccccc2N(C(=O)CCl)c2ccccc21

AAA-OOO-6ef70637-1
0.317

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N#Cc1ccccc1C(=O)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-6
0.305

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O=C(CCl)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-32
0.304

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Cc1ccccc1C(=O)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-4
0.304

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O=C(CCl)N1CCN(c2ccccc2F)CC1

SAD-SAT-5b1897b2-10
0.303

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O=C(CCl)N1CCN(C(c2ccccc2)C(CO)CO)CC1

GIA-UNK-20b63697-7
0.300

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N#CC1CCN(C(=O)CCl)CC1

MAK-UNK-6c8f5f75-1
0.294

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O=C(c1cccc(F)c1)C1CCN(C(=O)CCl)CC1

BEN-DND-76ad4ac9-4
0.293

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O=C(NC1CCN(C(=O)CCl)CC1)c1ccccc1

AAR-POS-0daf6b7e-5
0.287

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N#CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-10dfa458-39
0.286

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O=C(CCc1ccccc1)NC1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-9
0.282

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-7
0.282

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-37
0.282

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N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)CCl)CC2)CC1

SAD-SAT-f2e2579e-4
0.281

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O=C(Nc1ccccc1N1CCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-3d7e3904-2
0.281

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NC(=O)C1CCCN1c1ccccc1N1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-3
0.281

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O=C(CCl)N1CCC(S(=O)(=O)c2cccs2)CC1

MAK-UNK-987948f6-15
0.280

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O=C(CCl)N1CCN(c2ccccc2[N+](=O)[O-])CC1

AAR-POS-d2a4d1df-28
0.280

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O=C(CCl)N1CCC(C(c2ccccc2)c2ccccc2)CC1

MAK-UNK-6ca90168-11
0.278

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N#CCC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-18
0.275

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CS(=O)(=O)N(CCc1ccccc1)CC1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-25
0.275

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Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1

MAK-UNK-af83ef51-6
0.274

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C=Cc1ccccc1C(=O)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-3
0.274

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C#Cc1ccccc1C(=O)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-5
0.274

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N#C[C@H](c1ccccc1)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-92
0.272

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COC(=O)[C@H]1CN(C(=O)CCl)c2ccccc2O1

MAR-TRE-6a44bbf2-75
0.271

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-86
0.268

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O=C(CCl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-10
0.268

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-15
0.268

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N#Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-9
0.268

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N#CC(c1ccsc1)C1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-22
0.267

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N#CC1CCCN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-2
0.267

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O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1

SAD-SAT-9a6c5cf3-10
0.266

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N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-1
0.266

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAK-UNK-7c9d1431-9
0.266

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O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.266

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAR-TRE-6a44bbf2-21
0.266

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

MAR-TRE-6a44bbf2-8
0.265

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

DRR-IMP-dff87f5e-5
0.265

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

AAR-POS-d2a4d1df-34
0.265

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CN(C(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1

LON-WEI-120e5cf5-5
0.265

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N#CC1CCN(C(=O)CCl)C1

SAD-SAT-edc8a235-7
0.264

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N#CCC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-8
0.264

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O=C(CCl)N1CCN(c2ncccn2)CC1

MAR-TRE-6a44bbf2-87
0.263

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-bf9c9ac8-7
0.263

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)CCl)CC1

WAR-XCH-72a8c209-6
0.263

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-9a3d118a-4
0.263

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-38dce17f-7
0.263

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-6ca90168-14
0.263

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CN(c1ccc(C#N)cn1)C1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-8
0.261

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O=C(Nc1ccccc1O)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-15
0.259

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O=C(CCl)N1CCC(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-76ad4ac9-7
0.259

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O=C(Nc1ccccc1O)C1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-6
0.259

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O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1

SAD-SAT-f2e2579e-6
0.258

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N#Cc1c(F)cccc1-c1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

SAD-SAT-bc31ec01-10
0.258

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NC(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-750cfbcc-1
0.257

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N#CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-17
0.257

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1

MAK-UNK-7c9d1431-12
0.256

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Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.256

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N#Cc1cc(CN2CCN(C(=O)CCl)CC2)c2ccccc2c1

DAR-DIA-fb20be43-6
0.255

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O=C(CCl)N1CCC(c2ccc(CO)cc2)OC1

NIM-UNI-43fe0159-4
0.253

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O=C(Nc1ccccc1Br)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-16
0.253

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N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1

SAD-SAT-f2e2579e-10
0.253

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CCNc1ncc(C#N)cc1CC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-6
0.253

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N#Cc1ncc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-12
0.253

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N#Cc1c(Br)cccc1-c1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-c74072e5-4
0.253

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1

DRR-IMP-db50bf6e-4
0.250

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O=C(CCl)N1CCC(S(=O)(=O)C2=CC[SH]=C2)CC1

MAK-UNK-d4768348-6
0.250

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N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-dff87f5e-9
0.250

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.250

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N#Cc1cccc(NC2CCN(C(=O)CCl)C2)c1

TAT-ENA-80bfd3e5-10
0.250

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Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-10
0.250

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N#CC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-9
0.250

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N#Cc1ccccc1C(Cl)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-8
0.250

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O=C(CCl)N1Cc2ccccc2C(C2CCCS2)C1

MIH-UNI-e573136b-11
0.250

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N#CCC(=O)N1CCC(CN2CCc3ccc(S(N)(=O)=O)cc3C2)CC1

STU-CHA-83dacf15-3
0.248

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NC(=O)C1CCCN1c1ccccc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-9
0.247

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-8
0.247

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C[C@@H](C(=O)Nc1cnccc1C#N)C1CCN(C(=O)CCl)CC1

SAD-SAT-89668ff1-3
0.247

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NC(=O)C1CCCN1c1ccccc1CN1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-2
0.247

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N#Cc1ccc(/C=C(/N2CCN(C(=O)CCl)CC2)N2C=CC(=O)CC2=O)cc1

FAB-UNK-7ad5ab26-3
0.247

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N#Cc1ccccc1S(=O)(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-13
0.247

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAK-UNK-7c9d1431-25
0.247

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O=C(CCl)N1CCCN(S(=O)(=O)c2ccccc2F)CC1

BEN-DND-76ad4ac9-11
0.247

View
O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAR-TRE-6a44bbf2-53
0.247

View
O=C(CCl)N1CCCN(S(=O)(=O)c2ccccc2F)CC1

BEN-DND-03406596-9
0.247

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CC(C(=O)N1CCN(C(=O)CCl)CC1)c1ccccc1C#N

MAK-UNK-6ca90168-7
0.247

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CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-2
0.247

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N#Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-987948f6-3
0.247

View
O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.247

View
O=C(CCl)N1CCN(C(=O)c2ccccc2)CC1

MAK-UNK-987948f6-2
0.247

View
O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.247

View
O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.247

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NS(=O)(=O)c1ccc2c(c1)CN(CC1CCN(C(=O)CCl)CC1)CC2

STU-CHA-83dacf15-1
0.245

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N#Cc1nc(N)ncc1S(=O)(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-89668ff1-9
0.245

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Cc1cccc(N(c2cccc(N)c2)C2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-4
0.245

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CC1CCN(C(=O)CSc2ncccc2C#N)CC1

MAR-TRE-1c920f6f-10
0.244

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O=C(CCl)N1CCN(C(=O)c2cccc3ccccc23)CC1

MAK-UNK-6ca90168-1
0.244

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N#Cc1ccc(CNC(=O)N2CCN(C(=O)CCl)CC2)cc1

SWA-SYN-d2e6fa14-7
0.244

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Discussion:

Contributor: Sadit Joarder, SATEC - Fri, 22 May 2020 15:49:31 +0000