Molecule Details

RED-RED-10c9212c-2 View Submission
NC(=O)CN1CCCN(C(=O)CCSc2ccc(F)cc2)CC1
Molecular Properties
SMILES:
NC(=O)CN1CCCN(C(=O)CCSc2ccc(F)cc2)CC1
MW: 339.14
Fraction sp3: 0.5
HBA: 4
HBD: 1
Rotatable Bonds: 6
TPSA: 66.64
cLogP: 1.33
Covalent Warhead: ✔️
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 99.5
Order Status
Ordered: 2021-06-23
Synthesis Location: enamine
Shipped: 2021-07-28

O=C(CN1CCN(C(=O)CCl)CC1)Nc1ccc(F)cc1

MAR-TRE-6a44bbf2-47
0.350

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Cc1ccc(CN2CCCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-21
0.305

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Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-41
0.294

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O=C(CCl)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1

BEN-DND-03406596-8
0.294

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Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

TAT-ENA-80bfd3e5-20
0.294

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NC(=O)CCCCC(=O)N1CCN(Cc2cccc(F)c2)CC1

VIT-UNK-2a0afa28-3
0.284

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O=C(CN1CCN(C(=O)CCl)CC1)Nc1cccc(F)c1

MAR-TRE-6a44bbf2-3
0.284

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C=CC(=O)N1CCN(Cc2ccc(F)cc2)CC1

ANT-OPE-d972fbad-1
0.282

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NS(=O)(=O)c1ccc(Br)c(CCN2CCCN(C(=O)CCl)CC2)c1

PED-UNI-89deb5c9-1
0.274

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O=C(CCl)N1CCN(c2ccc(F)cc2)CC1

MAT-POS-162a9720-4
0.273

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O=C(CCl)N1CCN(C(=O)c2ccc(F)cc2)CC1

DRR-IMP-db50bf6e-1
0.269

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccc(F)cc2)CC1

GIA-UNK-7337c2f3-4
0.267

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Cc1ccc(NC(=O)CN2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-12
0.262

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CC(=O)N1CCN(CNC(=N)Nc2ccc(F)cc2)CC1

ISA-SCH-8e98219b-2
0.262

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CC(=O)N1CCCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-6
0.261

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CSCC(c1cc(F)cc(F)c1)N1CCN(C(=O)CCCl)CC1

MAT-MCD-d830d9d8-1
0.258

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CC(C)(C)NC(=O)CN1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-56
0.256

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O=C(CCl)N1CCN(Cc2ccc(Cl)cc2)CC1

MAK-UNK-7c9d1431-29
0.256

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1

KAY-MCD-d0fe5261-1
0.256

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1

DRR-IMP-dff87f5e-1
0.256

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1

MAR-TRE-6a44bbf2-58
0.256

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O=C(CCl)N1CCCN(S(=O)(=O)c2cc(F)ccc2F)CC1

BEN-DND-76ad4ac9-10
0.250

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O=C(CCl)N1CCCN(S(=O)(=O)c2cc(F)ccc2F)CC1

BEN-DND-03406596-6
0.250

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O=C(CCl)N1CCN(Cc2cccc(F)c2)CC1

DRR-IMP-38dce17f-2
0.250

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CCC(=O)N1CCN(Cc2cc(F)cc3c(CC)c[nH]c23)CC1

BEN-VAN-d8fd1356-22
0.247

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O=C(CCl)N1CCCN(C(=O)c2c(F)cccc2F)CC1

BEN-DND-76ad4ac9-8
0.247

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O=C(CCl)N1CCCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-76ad4ac9-14
0.244

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

BEN-DND-03406596-9
0.244

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O=C(CCl)N1CCCN(S(=O)(=O)c2cccc(F)c2)CC1

BEN-DND-03406596-3
0.244

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

BEN-DND-76ad4ac9-11
0.244

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O=C(CCl)N1CCN(Cc2c(F)cccc2Cl)CC1

AHN-SAT-de2502ba-15
0.244

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O=C(CNCc1c[nH]c2ccc(F)cc12)NCc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-72b7ba6b-1
0.243

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O=C(CNCc1c[nH]c2ccc(F)cc12)NCc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-176ca439-5
0.243

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O=C(CCl)N1CCCN(Cc2ccncc2Nc2cc3c(s2)CCCC3)CC1

WAR-XCH-bdd24732-25
0.243

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CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-03406596-7
0.242

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CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-1
0.242

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CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-09b88bf4-2
0.242

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O=C(CF)N1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-24
0.241

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-23
0.241

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

AAR-POS-0daf6b7e-12
0.241

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NS(=O)(=O)Cc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

JOK-SYG-302da050-2
0.240

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NC(=O)CCCC(Cl)C(=O)N1CCN(Cc2cccc(F)c2)CC1

VIT-UNK-cff011c0-2
0.240

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Cc1ccncc1NC(=O)CN1CCN(C(=O)CCl)CC1

NIR-THE-b7e8e081-2
0.239

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O=C(CCl)N1CCN(Cc2cc(F)cc3ccccc23)CC1

DAR-DIA-fb20be43-2
0.239

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Cc1ccncc1NC(=O)CN1CCN(C(=O)CCl)CC1

BEN-DND-6de5dfa0-16
0.239

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Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCl)CC1

TAT-ENA-80bfd3e5-30
0.239

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O=C(CCl)N1CCN(Cc2cc(F)cc(Cl)c2)CC1

SAD-SAT-581007d4-1
0.238

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O=C(CCl)N1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1

BEN-DND-76ad4ac9-12
0.233

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O=C(CCl)N1CCCN(S(=O)(=O)c2c(F)cccc2F)CC1

BEN-DND-03406596-2
0.233

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C=CC(=O)N1CCCN(Cc2ccccc2)CC1

ANT-OPE-c0c3e7cc-1
0.233

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O=C(CCl)N1CCN(Cc2c(Cl)cccc2Cl)CC1

DRR-IMP-38dce17f-1
0.232

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CCc1ccccc1NC(=O)CN1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-27
0.231

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O=C(CCl)N1CCO[C@@H](c2ccc(F)cc2)C1

MAR-TRE-6a44bbf2-39
0.230

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O=C(O)CCC(=O)N1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1

ZAC-MCD-2bc172dc-1
0.230

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O=C(CCl)N1CCOC(c2ccc(F)cc2)C1

AAR-POS-d2a4d1df-33
0.230

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O=C(CCl)N1CCN(Cc2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-2
0.229

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O=C(CCl)N1CCN(Cc2cccc(CCCNc3c[nH]c4ccc(F)cc34)c2)CC1

MAK-UNK-176ca439-7
0.228

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.228

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.228

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C=CC(=O)NC1CCN(Cc2ccc(F)cc2)CC1

AHN-SAT-02ef6d10-2
0.227

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NS(=O)(=O)c1ccc2cccc(CN3CCN(C(=O)CCl)CC3)c2c1

MIH-UNI-e573136b-4
0.227

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15
0.226

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O=C(CF)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-2
0.226

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O=C(CCl)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-4
0.226

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

AAR-POS-d2a4d1df-35
0.226

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

HYO-UNK-49a60884-1
0.226

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-3
0.226

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O=C1NC(=O)C(CCCC(=O)N2CCN(Cc3cccc(F)c3)CC2)N1

VIT-UNK-2a0afa28-1
0.225

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O=C(CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-10572812-8
0.225

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COc1ccc(CN2CCN(C(=O)CCl)CC2)cc1F

SAD-SAT-5b1897b2-5
0.225

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O=C(CCl)N1CCN(Cc2ccc(CS(=O)(=O)F)cc2)CC1

JIA-UNI-93b03cae-1
0.224

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Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.224

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

SAD-SAT-65574d3f-1
0.224

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

AHN-SAT-de2502ba-14
0.224

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CNC(=O)C(NCCNC(C)=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-176ca439-2
0.223

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COC1CN(C(=O)CCNc2ccc(C#N)cn2)CC1CN1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-26
0.223

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NS(=O)(=O)c1ccc2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc2c1

DAR-DIA-fb20be43-12
0.222

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

AAR-POS-d2a4d1df-40
0.222

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31
0.222

View
O=C(CN1CCNCC1)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-be5ffcbc-1
0.222

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C=CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1

SAD-SAT-1f400d17-6
0.222

View
O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.222

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CC(=O)N1CCCN(Cc2ccc3ccc(S(N)(=O)=O)cc3c2)CC1

MIH-UNI-6b9ca91a-9
0.222

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

STU-CHA-bc0a9883-1
0.221

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

NAU-LAT-f723e322-1
0.221

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

JOK-SYG-302da050-1
0.221

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

DAR-DIA-fb20be43-11
0.221

View
O=C(CCl)N1CCN(C2(c3ccc(Br)s3)CC2)CC1

JOH-UNI-27ac80fd-32
0.221

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

DUN-NEW-f8ce3686-2
0.220

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

TAM-UNI-d1c3dd9f-9
0.220

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O=C(CCl)N1CCCN(S(=O)(=O)Cc2ccccc2)CC1

BEN-DND-03406596-1
0.220

View
O=C(CCl)N1CCCN(S(=O)(=O)Cc2ccccc2)CC1

BEN-DND-76ad4ac9-9
0.220

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

SAD-SAT-5b1897b2-10
0.220

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

AAR-POS-0daf6b7e-16
0.220

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CCC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-7
0.220

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O=C(CN1CCN(c2ncccn2)CC1)N1CCOC(c2ccc(F)cc2)C1

MAR-TRE-dab8f6ea-49
0.219

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CNC(=O)c1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-17
0.219

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O=C(CCl)N1CCC1

MAK-UNK-95198336-3
0.219

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

AAR-POS-d2a4d1df-28
0.218

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O=C(CCO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21)N1CCC1

PET-UNK-49566573-4
0.218

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Discussion:

Contributor: Redesign Science, Redesign Science - Sun, 04 Jul 2021 02:13:50 +0000