Molecule Details

TAT-ENA-80bfd3e5-47 View Submission
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
MW: 396.04
Fraction sp3: 0.38
HBA: 7
HBD: 2
Rotatable Bonds: 6
TPSA: 113.01
cLogP: 0.59
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Enamine BB: EN300-267043
Mcule: MCULE-3723300026
MolPort: MolPort-002-511-511

betalactam

Carboxylic acid esters

aliphatic ester, not lactones

b-lactam

Ester

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

MAR-UCB-195bc32d-3
0.313

View
COCc1nc2c(NC(=O)Cc3cccs3)cccn2n1

MAR-TRE-74c6519b-97
0.284

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

SAD-SAT-2fd372d1-1
0.267

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

SAD-SAT-1f400d17-8
0.266

View
CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-6435e6c2-2
0.256

View
NS(=O)(=O)c1ccc(N2CCC(NCc3cccs3)CC2)cc1

WAR-XCH-b6889685-46
0.255

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

DOU-UNK-b5326f8f-8
0.254

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

MAR-TRE-f6f5f473-15
0.241

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

MAR-TRE-dab8f6ea-4
0.239

View
O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.231

View
O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.231

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

MAK-UNK-b1d4dcd7-4
0.230

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

MAK-UNK-10dfa458-21
0.228

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

MAK-UNK-b1d4dcd7-11
0.228

View
CCC(C)(C(=O)NC1CCCCC1)N(CC1CCCO1)C(=O)Cc1cccs1

MAT-POS-b5746674-13
0.228

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

MAR-TRE-04c86cea-66
0.225

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

MAR-TRE-f6f5f473-3
0.225

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

MAK-UNK-b1d4dcd7-9
0.224

View
O=C(Cn1nnc2ccccc21)NCc1cccs1

MAR-LAB-ca4662a6-8
0.223

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

MAK-UNK-b1d4dcd7-5
0.223

View
C=C(C#N)C(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-4
0.223

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

MAK-UNK-b1d4dcd7-10
0.222

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

MAR-TRE-f6f5f473-64
0.220

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

MAR-TRE-04c86cea-23
0.220

View
CC(=O)OCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-10
0.220

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

MAK-UNK-b1d4dcd7-7
0.219

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

MAK-UNK-b1d4dcd7-2
0.217

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

MAK-UNK-10dfa458-2
0.217

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

MAR-TRE-f6f5f473-5
0.217

View
Cc1nnc2c(=O)n(CC(=O)NCc3cccs3)c3cccnc3n12

MAR-TRE-4b834d9a-37
0.216

View
O=C(CCl)N1CC2CC1CN2Cc1cccs1

MAK-UNK-3f402c2b-26
0.214

View
COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(C)=O)cc1OC

NIM-UNI-13494739-3
0.214

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

DOU-UNK-b5326f8f-4
0.214

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

MAR-TRE-b77b7921-28
0.213

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

MAR-TRE-f6f5f473-60
0.213

View
CC(=O)NCc1sccc1CN1CCC(O)CC1

CES-WAB-18e74d70-2
0.212

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

MAR-TRE-4b834d9a-7
0.211

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

MAK-UNK-b1d4dcd7-3
0.211

View
CCc1nnc2c(=O)n(CC(=O)NCc3cccs3)c3cccnc3n12

MAR-TRE-d0525fbf-41
0.210

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

MAR-TRE-d0525fbf-61
0.210

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

MAR-TRE-3159af1a-75
0.210

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

MAR-TRE-f6f5f473-57
0.210

View
CC(=O)N1CCN(CC(=O)Nc2cnccc2C)C(=O)C1

BEN-DND-22e6b372-1
0.210

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

MAK-UNK-902cc841-1
0.209

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

MAR-TRE-4b834d9a-40
0.209

View
COc1ccc(C2CC(c3cccs3)=NN2C(=O)/C(C#N)=C\C2CC2)cc1OC

JOH-MR_-42fa5481-6
0.208

View
CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.207

View
O=C(NCc1cccs1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-f8a636e2-1
0.205

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

MAR-TRE-b77b7921-6
0.205

View
O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1cccs1

MAR-TRE-b77b7921-26
0.205

View
CC(=O)N1CCO[C@H](c2ccc(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)C1

BEN-VAN-77cef4f8-1
0.205

View
NS(=O)(=O)c1ccc(N2CCC(COc3cccs3)CC2)cc1

WAR-XCH-b6889685-22
0.204

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

DAV-CRI-0207e898-1
0.204

View
Cc1cc2c(=O)n(CC(=O)NCc3cccs3)c3cccnc3n2n1

MAR-TRE-4b834d9a-47
0.203

View
CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OC1CCN(Cc2ccsc2)CC1

MAK-UNK-a7992eb3-14
0.203

View
O=C(CCl)N(Cc1cccs1)c1ccc2c(c1)OCCO2

MAR-TRE-6a44bbf2-2
0.202

View
CC(=O)N1CCN(C(c2cccs2)C2C(O)CCCN2Cc2ccccc2)CC1

MAK-UNK-b1d4dcd7-6
0.202

View
CC(=O)Nc1ccc(-n2cnc(C(=O)NCCc3cccs3)c2)nc1

MAR-TRE-3e4e6814-85
0.202

View
Cc1cccc(CN2CCN(c3nc(CC(=O)NCN4CCC(O)CC4)cs3)CC2)c1

MAK-UNK-e4a48a85-17
0.202

View
CC(=O)NC(Cc1ccc(OC2CCN(Cc3ccsc3)CC2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-11
0.202

View
O=C(CSc1nnnn1CCc1cccs1)Nc1cccnc1

MAR-TRE-74c6519b-35
0.200

View
O=C(Cc1ccsc1)N1CCN(c2cc(-c3cccs3)n[nH]2)CC1

LON-WEI-5e7d1b3e-25
0.200

View
O=C(Cc1ccsc1)N1CCN(c2cc(-c3cccs3)n[nH]2)CC1

MAT-POS-ea426761-45
0.200

View
O=C(Cc1ccsc1)N1CCN(c2cc(-c3cccs3)n[nH]2)CC1

LON-WEI-4d77710c-25
0.200

View
COc1cc(C2CC(c3cccs3)=NN2C(=O)COC(C)=O)ccc1OC(F)F

NIM-UNI-13494739-1
0.200

View
COc1ccc(C2CN=C(c3cccs3)N2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-14
0.200

View
Cc1ccncc1CC(=O)Nc1cc(C#N)cc(OC2CC(=O)N2)c1

TRY-UNI-bbd40bb4-2
0.198

View
COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1OC

MAT-POS-916a2c5a-1
0.198

View
C=CC(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-7
0.198

View
COc1ccc(Cl)c(C)c1CNC(=O)Cc1cc(Cl)cs1

JUL-TUD-06b2044f-38
0.198

View
Cc1ccncc1NC(=O)Cc1cccc(C2CC2)c1

ALP-POS-95b75b4d-4
0.198

View
CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.198

View
CC(=O)C1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-17
0.198

View
Cc1ccncc1NC(=O)Cc1cccc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-7
0.196

View
Cc1ccncc1NC(=O)Cc1cccc(OC2CC(=O)N2)c1

BRU-LEF-c49414a7-1
0.196

View
CC(=O)OC(=O)n1nccc1NC(=O)N1CCCCCO1

EMM-WAB-00d33046-2
0.196

View
CCc1cc(=O)oc2c(C)c(OCC(=O)OC)ccc12

MAT-POS-ea426761-22
0.196

View
O=C(CC(=O)N1CCOCC1)NCc1ccccc1

GIA-UNK-3f36037a-6
0.196

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

MAK-UNK-987948f6-15
0.196

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

AAR-POS-0daf6b7e-16
0.196

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

MAR-TRE-74c6519b-84
0.195

View
O=C(Cn1c(=O)c2nncn2c2ncccc21)NCc1cccs1

MAR-TRE-4b834d9a-61
0.195

View
O=C(CCl)N1CCN(C(c2ccccc2)C2CCOCC2)CC1

GIA-UNK-20b63697-2
0.194

View
O=C(NCc1ccc(C#Cc2ccccc2)cc1)N1CCOCC1

PAT-GYR-de8eec61-4
0.194

View
C=CC(=O)N1CCOC(c2cccs2)C1

SAD-SAT-f0a2747f-10
0.194

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

MAK-UNK-af83ef51-2
0.194

View
CC(=O)N1CCO[C@H](c2cc(F)c(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)C1

BEN-VAN-77cef4f8-2
0.194

View
CN(CC(=O)NCc1cccs1)S(=O)(=O)c1cccc2nsnc12

MAT-POS-b5746674-84
0.193

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

MAK-UNK-902cc841-15
0.193

View
CC(=O)N1CCC(N(C(=O)Cc2cnccc2C)c2ccccc2)CC1

NAU-LAT-3f5f3993-3
0.193

View
CNc1ccc(F)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-1
0.192

View
Cc1cccc(C)c1C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CC2CC(C1)n1c2cccc1=O

ARI-TAT-26e9d03d-3
0.192

View
Cc1cnsc1NC(=O)Cc1cccc(Cl)c1

PET-UNK-158bee2a-3
0.192

View
COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.191

View
N#Cc1ccc(CNC(=O)N2CCOCC2)c2cc(S(N)(=O)=O)ccc12

SAD-SAT-f25ee457-2
0.191

View
Cc1ccc(N2CCOC2=O)cc1NC(=O)Cc1cnccc1Cl

BAR-COM-0f94fc3d-26
0.191

View
CNC(=O)CN1CCN(C)CC1C(=O)Nc1cnccc1C

SIM-DEM-4fb93ec7-1
0.191

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

MAK-UNK-902cc841-2
0.191

View
CN1CCCCCCN(Cc2cccnc2)[C@H]2CCC[C@H]2C1=O

MAT-POS-ea426761-26
0.191

View
O=C(/C=C/c1cccs1)N1CCN(S(=O)(=O)Cc2ccon2)CC1

NAU-LAT-64f4b287-2
0.191

View

Discussion:

Contributor: Tatiana Matviyuk, Enamine - Wed, 24 Jun 2020 20:29:01 +0000