Molecule: TAT-ENA-80bfd3e5-46

TAT-ENA-80bfd3e5-46 View Submission

$CC(=O)N(c1ccccc1)c1nc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cs1$

Check Availability on Manifold

Molecular Properties
SMILES:	`CC(=O)N(c1ccccc1)c1nc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cs1`
MW:	467.07
Fraction sp3:	0.05
HBA:	7
HBD:	2
Rotatable Bonds:	6
TPSA:	146.25
cLogP:	3.02
Covalent Warhead:	✗
Covalent Fragment:	✗
Source
Mcule:	MCULE-3669290956

trisub_bis_act_olefin

conjugated nitrile group

Acrylonitriles

Activated double bonds (1)

Filter85_keto_acrylonitrile

vinyl michael acceptor1

Michael acceptor 6

MAR-TRE-a3327163-68
0.289

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Cc1cc(C)nc(SC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1

MAR-TRE-f5c2d31c-72
0.267

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Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1

MAR-TRE-1c920f6f-95
0.266

View

JOH-SUS-bab12148-1
0.261

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N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1)CCC2

MAR-TRE-1c920f6f-19
0.261

View

N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1)CCCC2

MAR-TRE-14ce9fd6-7
0.261

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NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1

MAT-POS-b5746674-77
0.260

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N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1)CCCCC2

MAR-TRE-14ce9fd6-6
0.256

View

NS(=O)(=O)c1cncc(NC(=O)N(c2ccccc2)c2ccc3cnccc3c2)c1

IAN-BAS-0ac8c25d-1
0.256

View

CS(=O)(=O)c1ccc(N(C(=O)Nc2cccnc2)c2ccccc2)cn1

MAK-UNK-f0bfc2e0-1
0.252

View

MAR-TRE-a3327163-57
0.250

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CC(=O)NCc1ccc(C(=O)N(c2ccccc2)c2cccnc2)[nH]1

JAC-SHE-fc18d444-1
0.248

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Cc1ccccc1C1(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)CCCC1

WAR-XCH-b6889685-40
0.241

View

WIL-UNI-5578df48-6
0.237

View

AAR-POS-0daf6b7e-45
0.236

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$C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1$

JOH-UNI-c7afdb96-16
0.232

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$C/C(O)=C(\C#N)C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1$

JOH-UNI-c7afdb96-17
0.232

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NS(=O)(=O)c1ccc(N2CCC(NC3(c4ccccc4)CCCC3)CC2)cc1

WAR-XCH-b6889685-39
0.229

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N#CC1CC(Nc2ccc(S(N)(=O)=O)cc2)CN(C(=O)CCl)C1

SAD-SAT-89668ff1-4
0.229

View

Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1ccc(S(N)(=O)=O)cc1

CHR-SOS-363cfb78-8
0.229

View

WAR-XCH-b6889685-29
0.228

View

NS(=O)(=O)c1ccc(N2CCC(NC3(c4cccs4)CCCC3)CC2)cc1

WAR-XCH-b6889685-42
0.227

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CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCl)c1

TAT-ENA-80bfd3e5-36
0.227

View

MAT-POS-fa06b69f-5
0.227

View

Cc1cccc(N(C)C2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-58
0.226

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Cc1csc(N(C(=O)Cn2nnc3ccccc32)c2ccccc2)n1

UNK-UNK-2ede4078-81
0.226

View

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

JOH-MR_-42fa5481-6
0.226

View

N#Cc1cncc(NC(=O)Nc2cccnc2)c1Oc1ccc(S(N)(=O)=O)cc1

CHR-SOS-363cfb78-4
0.225

View

DAR-DIA-fc970077-9
0.224

View

CC(=O)N1CCN(CS(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-9
0.224

View

WIL-UNI-5578df48-2
0.221

View

LIZ-THE-57c545eb-1
0.221

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N[C@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)c1ccccc1

MAR-TRE-04c86cea-19
0.220

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CC(c1ccccc1)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-62
0.219

View

MAK-UNK-30aad1f1-17
0.217

View

CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1

MAT-POS-b5746674-55
0.216

View

NS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CC2)cc1

CHR-SOS-70e4c98a-11
0.216

View

N#C/C(C(=O)Nc1ccc(F)cc1)=C(/O)c1ccc(Cl)cc1

JOH-UNI-c7afdb96-2
0.216

View

WIL-UNI-5578df48-5
0.215

View

NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2C(=O)Nc2cccnc2)cc1

CHR-SOS-7098f804-15
0.214

View

NS(=O)(=O)c1ccc2c(c1)CC(C(=O)Nc1cccnc1)CO2

MAR-TRE-2fd8122f-59
0.214

View

CCC(C(=O)Nc1cccnc1)N(c1ccccc1)S(C)(=O)=O

KEI-TRE-d5e2018a-81
0.213

View

CN(C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)[C@H]1CCC[C@H]1c1ccccc1

WAR-XCH-b6889685-61
0.212

View

NS(=O)(=O)c1ccc(N2CCC(c3nc4ccccc4s3)CC2)cc1

WAR-XCH-b72a1bbc-8
0.211

View

NS(=O)(=O)c1ccc2ccc(NC(=O)Nc3cccnc3)cc2c1

SAD-SAT-f25ee457-8
0.211

View

Nc1ccc(CC(=O)N(Cc2csc(F)c2)c2ccc(NC(=O)c3ccccc3)cc2)cn1

RUT-UNI-630c5802-12
0.211

View

CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cc(-c3ccccc3)nn2)cc1

RAL-THA-d07c7800-2
0.211

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cncc2-c2ccccc2)cc1

RAL-THA-d07c7800-4
0.211

View

Cc1ccncc1NC(=O)NC1(Oc2ccc(S(N)(=O)=O)cc2)CC1

CHR-SOS-1f323c23-12
0.211

View

NS(=O)(=O)c1ccc(N2CCC(c3nc4c(-c5ccccc5)cccc4s3)CC2)cc1

WAR-XCH-b6889685-50
0.210

View

COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1

MAT-POS-b5746674-56
0.210

View

WAR-XCH-b6889685-31
0.210

View

Cc1ccccc1N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-59
0.210

View

CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cnc(-c3ccccc3)c2)cc1

RAL-THA-d07c7800-5
0.209

View

NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4ccccc4)CC3)CC2)cc1

WAR-XCH-b6889685-10
0.209

View

CCNc1ncc(C#N)cc1N(C)c1ccc(S(N)(=O)=O)cc1

GAB-REV-df64cf17-17
0.209

View

N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-f6f5f473-80
0.209

View

GAB-REV-70cc3ca5-3
0.209

View

COc1ccc(N(C)S(=O)(=O)c2csc(C(=O)Nc3cccnc3)c2)cc1

MAR-TRE-d0525fbf-55
0.208

View

DRE-WAB-9b73098a-1
0.208

View

WAR-XCH-b72a1bbc-12
0.208

View

Cc1ccccc1NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-30
0.208

View

CC(=O)N1CCN(C/C=C/C(=O)c2ccc(S(N)(=O)=O)cc2)CC1

JAN-GHE-1d98ec1c-10
0.208

View

CC(=O)NC(C)c1cc(Cl)cc(-c2ccc(S(N)(=O)=O)cc2)c1

EDJ-MED-8698005e-1
0.208

View

CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3cccnc3)CC2)cc1

SAD-SAT-135344c3-5
0.207

View

NS(=O)(=O)c1ccc(N2CCC(NC3(c4cccc5ccccc45)CCCC3)CC2)cc1

WAR-XCH-b6889685-38
0.207

View

Nc1ccc(CC(=O)N(Cc2ccsc2)c2ccc(NC(=O)c3ccccc3)cc2)cn1

RUT-UNI-630c5802-3
0.206

View

$CC(=O)/C(C#N)=C(\O)Nc1ccc(C(F)(F)F)cc1$

LON-WEI-1908424e-12
0.206

View

WAR-XCH-b72a1bbc-49
0.206

View

CC(c1cccs1)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-64
0.206

View

N=C(N)c1cccc(N(C(=O)Nc2cccnc2)c2ccccc2)c1

EMI-TUK-a58865cc-1
0.205

View

NS(=O)(=O)c1ccc2c(c1)CCN(CC(=O)Nc1cccnc1)C2

TAM-UNI-c140e31a-13
0.205

View

NS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CCCCC2)cc1

CHR-SOS-70e4c98a-2
0.205

View

NS(=O)(=O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

RAL-THA-b9d6aec1-3
0.205

View

MAT-POS-7dfc56d9-1
0.205

View

WAR-XCH-b6889685-54
0.204

View

Cc1ccc(NCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b72a1bbc-43
0.204

View

NS(=O)(=O)c1ccc(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)cc1

JAR-IMP-ed466bb3-13
0.204

View

NS(=O)(=O)c1ccc(N2CCC(N3Cc4ccccc4C(c4ccccc4)C3)CC2)cc1

WAR-XCH-b72a1bbc-13
0.203

View

CNS(=O)(=O)c1cncc(NC(=O)N(c2ccccc2)C2CCCCC2)c1

BEN-BAS-2a7c309d-1
0.203

View

Cn1ccc(CN(C(=O)Cc2ccc(N)nc2)c2ccc(NC(=O)c3ccccc3)cc2)c1

RUT-UNI-630c5802-8
0.203

View

WAR-XCH-b6889685-56
0.202

View

CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-7
0.202

View

LON-WEI-b8d98729-4
0.202

View

CN(Cc1csc(S(N)(=O)=O)n1)C(=O)NCN1CCC(O)CC1

MAK-UNK-1cb0e944-10
0.202

View

COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-92684b97-25
0.202

View

NS(=O)(=O)c1ccc(N2CCC(NC3(c4ccsc4)CCCC3)CC2)cc1

WAR-XCH-b6889685-41
0.202

View

NS(=O)(=O)c1ccc(N2CCC(N3CCC(c4ccc(-c5ccccc5)cc4)CC3)CC2)cc1

WAR-XCH-b6889685-51
0.202

View

$NC(=O)C1CCN(C/C=C(\C(=O)Nc2ccccc2)c2cccnc2)CC1$

BEN-DND-031a96cc-7
0.202

View

Cc1cc(C(=O)Nc2cccnc2)c(C)n1Cc1ccc(S(N)(=O)=O)cc1

MAR-TRE-2fd8122f-5
0.202

View

WAR-XCH-b72a1bbc-14
0.200

View

Cc1ccc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-25
0.200

View

NS(=O)(=O)c1ccc(N2CCC(Nc3ccc(F)cc3)CC2)cc1

WAR-XCH-b6889685-26
0.200

View

WAR-XCH-b72a1bbc-21
0.200

View

Cc1ccccc1C(C)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-63
0.200

View

CN(c1ccc(F)cc1)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-57
0.200

View

Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1cccc(S(N)(=O)=O)c1

CHR-SOS-363cfb78-6
0.200

View

WIL-UNI-5578df48-1
0.200

View

C[C@]1(c2cc(C#N)c3ccc(S(N)(=O)=O)cc3c2)C[C@](Cc2c[nH]c3ncccc23)(C(=O)CCl)C[C@@H]1CC(=N)N

SID-UNK-90efdc9b-2
0.200

View

TAT-ENA-80bfd3e5-23
0.200

View

Discussion:

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

Molecule Details

TAT-ENA-80bfd3e5-46 View Submission

Alerts 7

Inspired By 0

Inspiration For 0

Similar Molecules: Submitted by Others 100

Discussion: