Molecule Details

ROD-UFR-86d8d6a3-1 View Submission
O=S(=O)(Nc1ccccc1)c1cc2c(cc1OCc1ccccc1)OCO2
Molecular Properties
SMILES:
O=S(=O)(Nc1ccccc1)c1cc2c(cc1OCc1ccccc1)OCO2
MW: 383.08
Fraction sp3: 0.1
HBA: 5
HBD: 1
Rotatable Bonds: 6
TPSA: 73.86
cLogP: 3.8
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 72.8492434370476
Order Status
Shipped: 2021-05-18

Filter58_polyphenol2

Hetero_hetero

CCCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3)CC1)OCO2

ROD-LAS-d5538ff9-8

View

CNS(=O)(=O)c1cc2c(cc1OCc1ccccc1)OCO2

ROD-UFR-d767f115-1
0.727

View
O=S(=O)(Nc1cc2c(cc1OCc1ccccc1)OCO2)c1ccccc1

ROD-UFR-74bef589-1
0.553

View
O=S(=O)(c1cc2c(cc1OCc1ccccc1)OCO2)N1CCOCC1

ROD-UFR-93b30032-1
0.551

View
O=C(NCc1ccc2c(c1)OCO2)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl

LON-WEI-4d77710c-10
0.279

View
O=C(NCc1ccc2c(c1)OCO2)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl

LON-WEI-5e7d1b3e-10
0.279

View
Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3)CC1)OCO2

ROD-UFR-9b69e111-1
0.278

View
O=C(O)CCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3)CC1)OCO2

ROD-UFR-87309d29-1
0.274

View
CCCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3)CC1)OCO2

ROD-LAS-d5538ff9-8
0.263

View
Nc1cccc(OCc2ccccc2)c1

MAT-POS-162a9720-7
0.263

View
O=c1c(O)c(-c2cc(OCc3ccccc3)ccc2OCc2ccccc2)oc2ccccc12

MAR-UNI-c84db004-18
0.260

View
COc1ccc(OCc2ccccc2)cc1-c1cc(=O)c2ccccc2o1

MAR-UNI-c84db004-5
0.255

View
CCCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3OC)CC1)OCO2

ROD-UFR-d5063330-1
0.255

View
O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.253

View
CC(=O)NCCc1c[nH]c2c(OCc3ccccc3)cc(F)cc12

NAU-LAT-81109c57-5
0.250

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccccc3)cc(Cl)cc21

MAT-POS-5369c344-3
0.250

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccccc3)cc(Cl)cc21

DAR-DIA-0587064e-19
0.250

View
O=c1cc(-c2ccc(OCc3ccccc3)cc2)oc2ccccc12

MAR-UNI-c84db004-9
0.247

View
CC(=O)N[C@H](Cc1ccc2c(c1)OCO2)C(=O)O

MAR-TRE-e86a56b5-54
0.244

View
O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1

MAR-TRE-2fd8122f-71
0.243

View
OB(O)c1cc(OCc2ccccc2)ccc1F

SER-UNI-400afb01-5
0.241

View
COc1ccc2c(=O)c(O)c(-c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)oc2c1

MAR-UNI-c84db004-20
0.238

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O=C(Cc1cc(Cl)cc(OCc2ccccc2)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-5
0.236

View
COc1ccc2c(=O)cc(-c3cc(OCc4ccccc4)ccc3OC)oc2c1

MAR-UNI-c84db004-2
0.235

View
COc1ccc2c(=O)cc(-c3ccc(OCc4ccccc4)cc3)oc2c1

MAR-UNI-c84db004-7
0.235

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(OCc2ccccc2)c1)c1cccnc1

LON-WEI-adc59df6-38
0.231

View
O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1

MAR-TRE-f6f5f473-29
0.229

View
O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccccc2)c1

KEI-TRE-d5e2018a-28
0.229

View
O=c1c2ncccc2n(Cc2ccccc2)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-04c86cea-61
0.229

View
COc1cc2c(cc1-c1nccn1CCc1cccc(F)c1)OCO2

MAT-POS-ea426761-70
0.229

View
COc1ccc(-c2nc(-c3ccc4c(c3)OCO4)[nH]c2-c2ccccc2)cc1

JAR-KUA-8c13982c-4
0.228

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c1ccc(COc2ccc(-c3noc(-c4ncnc5[nH]ccc45)n3)cc2)cc1

COM-UCB-8c7d23dc-9
0.226

View
COCc1cccc(NS(=O)(=O)c2cccc(C(=O)O)c2)c1

MAR-TRE-fd17a9b8-52
0.226

View
CCCc1cc2c(cc1S(=O)(=O)N1CCN(c3ncccn3)CC1)OCO2

ROD-UFR-7c6582a7-1
0.224

View
CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1

KEI-TRE-fa9ada3e-20
0.224

View
O=S(=O)(CCc1ccccc1)Nc1cccnc1

NAU-LAT-445f63e5-1
0.224

View
NS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NCCc2ccccc2)c1

MAK-UNK-07311286-2
0.222

View
O=C(O)C1CCCCC1C(=O)NCc1ccc2c(c1)OCO2

MAR-TRE-fd17a9b8-77
0.221

View
COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1

MAR-TRE-3724962b-32
0.221

View
O=C(Nc1cncc2ccccc12)C1CCNc2c(OCc3ccccc3)cc(Cl)cc21

DAR-DIA-0587064e-18
0.220

View
O=C(CNc1cccc(NC(=O)c2ccccc2)c1)NCc1ccccc1

AAR-UNI-c25c2f1e-9
0.219

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(OCc2ccccc2)cc1)c1cccnc1

LON-WEI-adc59df6-13
0.218

View
O=C(Nc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-66
0.218

View
CC(=O)Oc1ccc2c(c1)OCO2

JOH-IMS-7e73aedd-9
0.218

View
CC(=O)Oc1ccc2c(c1)OCO2

JOH-IMS-0f19a540-3
0.218

View
O=C(Nc1ccccc1OCC1CN(Cc2ccccc2)CCO1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-2
0.217

View
COc1ccc(NS(=O)(=O)c2c[nH]c3ncccc23)cc1

MAR-TRE-3159af1a-91
0.217

View
O=C(CCl)N1Cc2cc3c(cc2C1)OCO3

JOH-UNI-e19b918c-10
0.215

View
O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1cncnc1

MAR-TRE-92684b97-22
0.215

View
CC(=O)c1cc2c(cc1NC(=O)CCl)OCO2

MAR-TRE-6a44bbf2-60
0.214

View
O=C(NC(Cc1ccc2c(c1)OCO2)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-17
0.214

View
CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccccc2Cc2ccccc2)n1

LON-WEI-ff7b210a-4
0.214

View
CC(C)(C#N)OCc1ccccc1

MAK-UNK-be3f299e-2
0.213

View
CCNc1ncc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-1
0.213

View
O=C(CCl)NC(=O)OCc1ccccc1

MAK-UNK-f983951f-5
0.212

View
O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)c1ccccc1

MAR-TRE-b77b7921-56
0.212

View
CCCc1cc2c(cc1S(=O)(=O)N1CCN(c3cccc(Cl)c3Cl)CC1)OCO2

ROD-UFR-0ea09143-1
0.212

View
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1

MAR-TRE-e86a56b5-55
0.211

View
O=C(Cc1ccccc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-6
0.211

View
N#CCCCOc1ccc2c(c1)OCO2

MAR-TRE-6c5ef77a-13
0.209

View
O=C(CCl)NCc1ccc2c(c1)OCO2

AAR-POS-d2a4d1df-31
0.209

View
Cc1ncncc1NC(=O)Nc1ccccc1

HAN-NEW-5f56c3bc-1
0.209

View
O=C1C=CCN1Cc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-8
0.209

View
NS(=O)(=O)c1ccc(Br)cc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-07311286-1
0.209

View
O=S1(=O)CC(OCC2CN(Cc3ccccc3)CCO2)C1

MAK-UNK-a7992eb3-22
0.208

View
COc1ccc(CNC(=N)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-8
0.208

View
N#Cc1cccnc1NCc1ccc2c(c1)OCO2

MAR-TRE-0fda4e82-9
0.208

View
O=C(CNc1cccc(NC(=O)C2CC=CC2)c1)NCc1ccccc1

AAR-UNI-c25c2f1e-21
0.208

View
C=CC(=O)NCc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-4
0.207

View
C=CC(=O)NC1CC(OCc2ccccc2)C1(C)C

DAV-IMP-59dd6621-7
0.207

View
CCNc1ccc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-2
0.207

View
CN(C(=O)c1ccccn1)c1ccc2c(c1)OCO2

JON-UNI-93996c9d-5
0.207

View
O=C(Nc1ccccc1)Nc1cnccc1Cc1ccccc1

WIL-UNI-5578df48-11
0.207

View
O=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)c1cncnc1

MAR-TRE-4f781e27-53
0.206

View
O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-b0339bbe-20
0.205

View
O=C(Nc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-79d12f6e-10
0.205

View
Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)c(C)c1

WAR-XCH-79d12f6e-1
0.205

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

GIA-UNK-3f36037a-6
0.205

View
Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)c(C)c1

WAR-XCH-b0339bbe-12
0.205

View
O=C(CCS(=O)(=O)Cc1ccccc1)Nc1cccnc1

MAR-TRE-04c86cea-97
0.204

View
O=S(=O)(Cc1ccccc1)Nc1cnccc1N1CCCC1

NAU-LAT-445f63e5-5
0.204

View
COc1ccccc1NS(=O)(=O)c1csc(C(N)=O)c1

MAR-TRE-fd17a9b8-93
0.204

View
O=C(CSc1nccc(O)n1)NCc1ccc2c(c1)OCO2

MAR-TRE-f5c2d31c-59
0.204

View
O=C1C=CC(=O)N1Cc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-9
0.202

View
O=C(OCc1ccccc1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-4
0.202

View
COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.200

View
O=C(Nc1ccccc1)Nc1cccnc1F

SID-ELM-8b394441-1
0.200

View
CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1
0.200

View
O=C(O)C(CCc1ccccc1)n1ccn(C(CCc2ccccc2)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-11
0.200

View
CC(C)SCc1ccc2c(c1)OCO2

JOH-IMS-0f19a540-10
0.200

View
O=S(=O)(NCCc1ccccc1)c1ccoc1

MIH-UNI-6b9ca91a-6
0.200

View
CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCl)C(c3ccccc3)C2)c1

TAT-ENA-80bfd3e5-45
0.200

View
CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCl)C(c3ccccc3)C2)c1

MAT-POS-fa06b69f-7
0.200

View
O=C(Nc1ccccc1)Nc1c[nH]c2ncc(CNC(=O)c3ccccc3)cc12

NIC-UNI-0cb6411b-1
0.200

View
N#Cc1cccnc1NS(=O)(=O)Cc1ccccc1

NAU-LAT-445f63e5-4
0.200

View
O=C(COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1)NCc1ccc2c(c1)OCO2

DAV-UNK-07f953a2-3
0.198

View
CC(NC(=O)OCc1ccccc1)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1

UNK-CYC-68f84b31-75
0.198

View
CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)Nc1cccc(CN2CCCC2)c1

FRA-BIO-8bf1eac9-4
0.198

View
COc1ccc(NS(=O)(=O)c2cn(CC(C)C)c3ncccc23)cc1F

MAR-TRE-3159af1a-57
0.198

View
CS(=O)(=O)NCC(Nc1ccc(O)cc1Oc1cccnc1)c1ccccc1

MAK-UNK-f0bfc2e0-3
0.198

View
CC(=O)N[C@H](C(=O)Nc1ccsc1)[C@@H](C)OCc1ccccc1

LAU-FAC-e2c8b4ad-1
0.198

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Discussion:

Contributor: Rodolfo do Couto Maia, UFRJ - Mon, 22 Mar 2021 13:57:29 +0000