Molecule Details

CCOC(=O)Cc1csc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)n1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CCOC(=O)Cc1csc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)n1
MW: 428.15
Fraction sp3: 0.33
HBA: 7
HBD: 2
Rotatable Bonds: 7
TPSA: 102.32
cLogP: 3.86
Covalent Warhead:
Covalent Fragment:
Source
Mcule: MCULE-1245792270
MolPort: MolPort-007-773-178

Carboxylic acid esters

Filter82_pyridinium

aliphatic ester, not lactones

Ester

aminothiazole

CC(C)Cn1cc(NC(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O

LON-WEI-4d77710c-30
0.536

View
COC(=O)c1sccc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

LON-WEI-4d77710c-56
0.526

View
Cc1cc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)no1

LON-WEI-4d77710c-9
0.516

View
COc1ccc2nc(NC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)sc2c1

LON-WEI-4d77710c-58
0.505

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Cc1cccnc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

LON-WEI-4d77710c-21
0.500

View
CC(C)Cn1cc(NC(=O)Nc2cccnc2)c2ccccc2c1=O

LON-WEI-4d77710c-22
0.495

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Cc1ccc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c(Br)c1

LON-WEI-4d77710c-4
0.490

View
COc1cc(Cl)c(C)cc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

LON-WEI-4d77710c-43
0.485

View
CCCN(CCC)CCNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

MAT-POS-2492181e-12
0.464

View
CC(C)Cn1cc(NC(=O)NC2=NN(c3ccccc3)CC2)c2ccccc2c1=O

MAT-POS-af71705c-2
0.461

View
CC(C)Cn1cc(NC(=O)NC2CCCCCC2)c2ccccc2c1=O

LON-WEI-4d77710c-27
0.458

View
COc1ccc(OC)c(CNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1

LON-WEI-4d77710c-28
0.452

View
CC(C)Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

MAT-POS-2492181e-4
0.446

View
CC(C)Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

LON-WEI-4d77710c-17
0.446

View
CC(C)Cn1cc(NC(=O)NCC2CCCO2)c2ccccc2c1=O

LON-WEI-4d77710c-13
0.446

View
CC(C)Cn1cc(NC(=O)NCc2ccco2)c2ccccc2c1=O

LON-WEI-4d77710c-44
0.444

View
Cc1noc(C)c1CCNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

LON-WEI-4d77710c-51
0.442

View
COc1ccc(OC)c(CCNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1

LON-WEI-4d77710c-48
0.439

View
CC(C)Cn1cc(NC(=O)Nc2ccc(N3CCC(C)CC3)cc2)c2ccccc2c1=O

MAT-POS-2492181e-8
0.434

View
CC(C)Cn1cc(NC(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O

LON-WEI-4d77710c-20
0.430

View
CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

MAT-POS-2492181e-11
0.427

View
CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

MAT-POS-b5746674-109
0.427

View
CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

LON-WEI-4d77710c-16
0.427

View
CC(C)Cn1cc(NC(=O)Nc2ccc(CN3CCC(C)CC3)cc2)c2ccccc2c1=O

MAT-POS-2492181e-9
0.426

View
CC(C)Cn1cc(NC(=O)NCCN2CCC(C)CC2)c2ccccc2c1=O

MAT-POS-2492181e-7
0.423

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CC(C)Cn1cc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-105
0.417

View
CC(C)Cn1cc(NC(=O)NC2CCCc3ccccc32)c2ccccc2c1=O

LON-WEI-4d77710c-42
0.417

View
CC(C)Cn1cc(NC(=O)NCCC2=CCCCC2)c2ccccc2c1=O

LON-WEI-4d77710c-40
0.415

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CCCCN(CCCNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12)c1ccccc1

MAT-POS-b5746674-102
0.413

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CCCCN(CCCNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12)c1ccccc1

LON-WEI-4d77710c-38
0.413

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CC(C)Cn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O

LON-WEI-4d77710c-55
0.413

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CC(C)Cn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc2c1=O

LON-WEI-4d77710c-15
0.411

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CC(C)Cn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc2c1=O

MAT-POS-b5746674-100
0.411

View
CC(C)Cn1cc(NC(=O)N2CCC3(CC2)OCCO3)c2ccccc2c1=O

MAT-POS-b5746674-104
0.408

View
CC(C)Cn1cc(NC(=O)NCCCN2CCC(C)CC2)c2ccccc2c1=O

LON-WEI-4d77710c-60
0.407

View
CC(C)Cn1cc(NC(=O)NCCCN2CCC(C)CC2)c2ccccc2c1=O

MAT-POS-2492181e-6
0.407

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Cc1ccc(CN2CCC(CNC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)C2)cc1

LON-WEI-4d77710c-35
0.404

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Cc1ccc(CN2CCC(CNC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)C2)cc1

MAT-POS-b5746674-108
0.404

View
CC(C)Cn1cc(NC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-99
0.402

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CC(C)Cn1cc(NC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-110
0.400

View
CC(C)Cn1cc(NC(=O)NCCCN2CCCCC2C)c2ccccc2c1=O

MAT-POS-2492181e-10
0.400

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COCCCN(C(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12)C(C)c1ccncc1

MAT-POS-b5746674-106
0.393

View
CC(C)Cn1cc(NC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2c1=O

LON-WEI-4d77710c-54
0.393

View
CC(C)Cn1cc(NC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-107
0.393

View
CC(C)Cn1cc(NC(=O)N2CCC(c3ccccc3)C2)c2ccccc2c1=O

LON-WEI-4d77710c-34
0.380

View
CC(C)Cn1cc(NC(=O)N2CCC(c3ccccc3)C2)c2ccccc2c1=O

MAT-POS-b5746674-101
0.380

View
CC(C)Cn1cc(NC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O

MAT-POS-b5746674-103
0.380

View
CC(C)Cn1cc(NC(=O)N2CCCN(Cc3ccccc3F)C2)c2ccccc2c1=O

LON-WEI-4d77710c-53
0.377

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CCOC(=O)Cc1csc(Nc2cnc(CCl)[nH]2)n1

MAR-TRE-87acfbcc-65
0.356

View
CCOC(=O)c1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1

LON-WEI-4d77710c-12
0.343

View
CCc1ccccc1N(CC)C(=O)Nc1cn(C)c(=O)c2ccccc12

MAT-POS-b5746674-42
0.314

View
CCc1ccccc1N(CC)C(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-4d77710c-47
0.314

View
CCOC(=O)N1CCC(NC(=O)Nc2cn(C)c(=O)c3ccccc23)CC1

MAT-POS-b5746674-97
0.306

View
CCOC(=O)N1CCC(NC(=O)Nc2cn(C)c(=O)c3ccccc23)CC1

LON-WEI-4d77710c-46
0.306

View
Cn1cc(NC(=O)Nc2ccccn2)c2ccccc2c1=O

MAT-POS-af71705c-1
0.304

View
CC(CCc1ccco1)NC(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-4d77710c-39
0.303

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Cn1cc(NC(=O)NCc2ccccn2)c2ccccc2c1=O

LON-WEI-4d77710c-49
0.302

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CCN(CC)S(=O)(=O)c1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1

LON-WEI-4d77710c-37
0.300

View
COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1OC

LON-WEI-4d77710c-5
0.299

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COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c(OC)c1

LON-WEI-4d77710c-18
0.299

View
COc1cc(Cl)c(C)cc1NC(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-4d77710c-36
0.296

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Cn1cc(NC(=O)NCCc2ccsc2)c2ccccc2c1=O

LON-WEI-4d77710c-31
0.294

View
Cn1cc(NC(=O)NCCc2ccsc2)c2ccccc2c1=O

MAT-POS-2492181e-5
0.294

View
COc1ccc(OC)c(CNC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

LON-WEI-4d77710c-1
0.283

View
CCCN(CCC)CCNC(=O)Nc1cn(C)c(=O)c2ccccc12

MAT-POS-2492181e-3
0.283

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CC(=O)c1cccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

LON-WEI-4d77710c-6
0.283

View
CC(C)C(=O)Nc1nc(CC(=O)Nc2ccc(N)nc2)cs1

MAR-TRE-7f7bb9f0-63
0.280

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

MAT-POS-4211dce8-1
0.274

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Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

LON-WEI-4d77710c-52
0.273

View
Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

MAT-POS-2492181e-1
0.273

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COc1ccc(Cl)cc1CC(=O)Nc1cn(C)c(=O)c2ccccc12

MAT-POS-3b92565d-7
0.273

View
Cn1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O

LON-WEI-4d77710c-23
0.273

View
Cn1cc(NC(=O)NCCN2CCCC2)c2ccccc2c1=O

MAT-POS-2492181e-2
0.271

View
CCOC(=O)Cc1csc(N(C=O)c2c[nH]nc2CCl)n1

MAR-TRE-423310b6-78
0.270

View
COc1cc(Cl)cc(CC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

MAT-POS-3b92565d-8
0.268

View
Cc1occc1C(=O)Nc1nc(CC(=O)Nc2cccnc2)cs1

MAR-TRE-2fd8122f-26
0.256

View
Cn1cc(NC(=O)Cc2cc(Cl)cc(OC3CC(=O)N3)c2)c2ccccc2c1=O

MAT-POS-3b92565d-9
0.254

View
CC(C)OCCCN(Cc1ccco1)C(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-4d77710c-57
0.250

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CC(C)OCCCN(Cc1ccco1)C(=O)Nc1cn(C)c(=O)c2ccccc12

MAT-POS-b5746674-38
0.250

View
CCCCN(CCNC(=O)Nc1cn(C)c(=O)c2ccccc12)Cc1ccco1

MAT-POS-b5746674-34
0.244

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CCCCN(CCNC(=O)Nc1cn(C)c(=O)c2ccccc12)Cc1ccco1

LON-WEI-4d77710c-50
0.244

View
CC(C)(C)C(=O)Nc1nc(CC(=O)Nc2ccc(N)nc2)cs1

MAR-TRE-9c797165-33
0.243

View
O=C(Cc1csc(NC(=O)c2ccc(Br)o2)n1)Nc1cccnc1

MAR-TRE-2fd8122f-23
0.241

View
Cn1cc(NC(=O)NCCCN2CCc3ccccc3C2)c2ccccc2c1=O

LON-WEI-4d77710c-7
0.240

View
Cn1cc(NC(=O)NCCCN2CCc3ccccc3C2)c2ccccc2c1=O

MAT-POS-b5746674-98
0.240

View
Cn1cc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2c1=O

LON-WEI-4d77710c-45
0.239

View
Cn1cc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-36
0.239

View
Cc1nnc(NC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-2
0.238

View
O=C(Cc1csc(NC(=O)c2ccccc2F)n1)Nc1cccnc1

MAR-TRE-2fd8122f-53
0.237

View
COc1ccc(C(=O)Nc2nc(CC(=O)Nc3ccc(Cl)c(Cl)c3)cs2)cc1

MAT-POS-ea426761-12
0.237

View
Cc1csc(NC(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)n1

MAR-TRE-fd17a9b8-24
0.235

View
CC(NC(=O)CCl)c1cccc2ccccc12

AAR-POS-d2a4d1df-39
0.232

View
Cc1csc(NC(=O)CSc2ncccc2C#N)n1

MAR-TRE-6c5ef77a-14
0.232

View
CC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-27
0.232

View
CCc1nc(SC(C)C(=O)Nc2ccccc2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-85
0.231

View
Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O

LON-WEI-4d77710c-59
0.230

View
Cn1cc(NC(=O)N(Cc2ccco2)CC2CCCO2)c2ccccc2c1=O

MAT-POS-b5746674-37
0.230

View
CCC(C)C(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-21
0.230

View
COc1cc2c(cc1OC)C(C)N(C(=O)Nc1cn(C)c(=O)c3ccccc13)CC2

LON-WEI-4d77710c-33
0.230

View
CNC(=O)Cn1cc(CC(=O)Nc2cncc3ccccc23)ccc1=O

RAL-THA-065e0743-1
0.229

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Discussion: