Molecule Details

HEI-REL-0c990a45-2 View Submission
CC(=O)N1CCN(CC2CCc3ccc(S(N)(=O)=O)cc3N2)CC1
Molecular Properties
SMILES:
CC(=O)N1CCN(CC2CCc3ccc(S(N)(=O)=O)cc3N2)CC1
MW: 352.46
Fraction sp3: 0.56
HBA: 5
HBD: 2
Rotatable Bonds: 3
TPSA: 95.74
cLogP: 0.224800000000002
Covalent Warhead: ✗
Covalent Fragment: ✔️

Dye 22

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

MED-COV-4280ac29-15

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1

AAR-POS-0daf6b7e-14

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CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4

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CC(=O)N1CCN(CC2CCc3ccc(S(N)(=O)=O)cc3N2C)CC1

HEI-REL-0c990a45-1
0.500

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NS(=O)(=O)c1ccc2c(c1)N[C@@H](C[C@H](c1ccc(Br)s1)N1CCN(C(=O)CCl)CC1)CC2

PED-UNI-d0b586b3-1
0.438

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CN1c2cc(S(N)(=O)=O)ccc2CCC1CN1CCN(C(=O)CCl)CC1

JOK-SYG-6ec557d2-1
0.398

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CC(=O)N1CCN(Cc2ccc3ccc(S(N)(=O)=O)cc3c2)CC1

JAN-GHE-1d98ec1c-1
0.383

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CC(=O)N1CCN(CCCc2ccc(S(N)(=O)=O)cc2)CC1

WIL-LEE-23e8b574-7
0.382

View
CC(=O)N1CCC(CN2CCc3ccc(S(N)(=O)=O)cc3C2=O)CC1

HEI-REL-0c990a45-3
0.376

View
CC(=O)N1CCN(Cc2cc(Cl)c3ccc(S(N)(=O)=O)cc3n2)CC1

HEI-REL-0c990a45-4
0.372

View
CC(=O)N1CCN(Cc2[nH]c3cc(S(N)(=O)=O)ccc3c(=O)c2Cl)CC1

CHR-UNK-b46452fc-1
0.371

View
CC(=O)N1CCN(Cc2[nH]c3cc(S(N)(=O)=O)ccc3c(=O)c2Cl)CC1

CHR-UNK-e061132b-1
0.371

View
CC(=O)N1CCN(Cc2ccc3ccc(S(N)(=O)=O)cc3n2)CC1

JAN-GHE-1d98ec1c-5
0.369

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

JAN-GHE-1d98ec1c-10
0.358

View
CC(=O)N1CCN(Cc2cc(Cl)c3c(c2)CC(S(N)(=O)=O)CC3)CC1

HEI-REL-0c990a45-5
0.352

View
CC(=O)N1CCN(Cc2cn(-c3cccc(S(N)(=O)=O)c3)nn2)CC1

NIM-UNI-02269248-3
0.352

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

MIH-UNI-6b9ca91a-9
0.348

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

JAN-GHE-1d98ec1c-9
0.345

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

JAN-GHE-1d98ec1c-7
0.345

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

LON-WEI-b8d98729-4
0.345

View
CC(=O)N1CCN(Cc2ccc3c(S(N)(=O)=O)c[nH]c3c2)CC1

JAN-GHE-1d98ec1c-4
0.341

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NS(=O)(=O)c1ccc2c(c1)CN(CC1CCN(C(=O)CCl)CC1)CC2

STU-CHA-83dacf15-1
0.341

View
C=CC(=O)N1CCC(CN2CCc3ccc(S(N)(=O)=O)cc3C2)CC1

STU-CHA-83dacf15-2
0.337

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CC(=O)N1CCN(Cc2cccc(CCS(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-2
0.329

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N#CCC(=O)N1CCC(CN2CCc3ccc(S(N)(=O)=O)cc3C2)CC1

STU-CHA-83dacf15-3
0.326

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CC(=O)N1CCN(Cc2ccc3cc(S(N)(=O)=O)[nH]c3c2)CC1

JAN-GHE-1d98ec1c-3
0.326

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CN1c2cc(S(N)(=O)=O)ccc2CCC1C(=O)N1CCN(C(=O)CCl)CC1

HAR-NEW-e34cb1ae-5
0.323

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CC(=O)N1CCN(Cc2cccc(/C=C/S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-8
0.321

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CC(=O)N1CCN(Cc2ccc(CCS(N)(=O)=O)cc2)CC1

WIL-LEE-23e8b574-4
0.321

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CC1Cc2ccc(S(N)(=O)=O)cc2CN1CC1CCN(C(=O)CCl)CC1

STU-CHA-7e77017b-1
0.316

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CN1c2cc(S(N)(=O)=O)ccc2CCC1C(=O)N1CCC(O)CC1

HAR-NEW-e34cb1ae-6
0.315

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CC(=O)N1Cc2ccccc2C(C2CCc3ccc(S(N)(=O)=O)cc3N2C)C1

HEI-REL-0c990a45-6
0.313

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NS(=O)(=O)c1ccc2c(c1)N(CCCN1CCN(C(=O)CCl)CC1)CCC2

PAU-UNI-2d648ace-1
0.312

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

PED-UNI-89deb5c9-1
0.304

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CC(=O)N1CCN(Cc2cccc(C#N)c2)CC1

PAT-UNK-b2d83456-1
0.300

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N=C(N)CCCCN1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-6a1b02a9-1
0.299

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CC(=O)N1CCC2CCc3cc(S(N)(=O)=O)[nH]c3N2C1

HAN-UNI-e165996f-1
0.299

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CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4
0.299

View
NS(=O)(=O)c1ccc2c(c1)N(CCN1CCC(O)CC1)CCC2

PET-SGC-908c18f3-1
0.297

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NCCN1CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-3
0.296

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CC(=O)N1CCN(Cc2ccc3cc(S(N)(=O)=O)ccc3c2Br)C[C@@H](c2cccnc2)C1

KEI-UNI-85a52787-2
0.296

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NCN1CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-4
0.295

View
CN1CC(CO)Cc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-5
0.293

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CC1CC=NCC1NC(=O)COCN1CCCc2ccc(S(N)(=O)=O)cc21

WIL-WAB-1289c0dd-2
0.292

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NC(=O)[C@H]1CCCC1N1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-481b48b7-1
0.292

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NS(=O)(=O)c1ccc2c(c1)N(C(=O)N1CCC(O)CC1)CCC2

NAU-LAT-42d4957e-3
0.292

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NS(=O)(=O)c1ccc2c(CN3CCN(C(=O)CCl)CC3)cccc2c1

DAR-DIA-fb20be43-9
0.290

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CC(NC(=O)CCl)C1CCc2ccc(S(N)(=O)=O)cc2N1C

JOK-SYG-ac99ed27-1
0.290

View
CC(=O)N1CCN(CC(=O)c2cccc(CS(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-6
0.287

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(NCC(C)c2ccc(S(N)(=O)=O)cc2)c1

MAK-UNK-af83ef51-17
0.287

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CC(=O)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

KIM-UNI-2ee5d8f9-1
0.286

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CS(=O)(=O)NCCN1CCCc2ccc(S(N)(=O)=O)cc21

DUN-NEW-f8ce3686-14
0.284

View
NS(=O)(=O)c1ccc2c(c1)CN(CC1CC3CC1CN3C(=O)CCl)CC2

MAK-UNK-90d0606b-6
0.283

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

MIH-UNI-e573136b-4
0.283

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(S(N)(=O)=O)c1

SAD-SAT-581007d4-4
0.282

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CCNc1ccc(F)cc1CN1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-10
0.282

View
CC(CNCCCO)CN1CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-2
0.281

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

BEN-VAN-d8fd1356-24
0.281

View
CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-6435e6c2-3
0.280

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NS(=O)(=O)c1ccc(C2CCC(CN3CCN(C(O)CCl)CC3)S2)cc1

DAV-CRI-de95a6f4-1
0.280

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CC(=O)N1CCN(Cc2ccc3cc(S(N)(=O)=O)ccc3c2C)C[C@@H](c2cccnc2)C1

KEI-UNI-85a52787-3
0.279

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COCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-23
0.278

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Cc1cc(CN(C(=O)NC2CC2)C2CCC(CN3CCCc4ccc(S(N)(=O)=O)cc43)CC2)no1

DAR-DIA-37454fd7-2
0.278

View
CCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(F)c(Cl)c12

BEN-VAN-d8fd1356-20
0.278

View
NS(=O)(=O)c1ccc2cc(CN3CCN(C(=O)CCl)CC3)ccc2c1

SEL-UNI-cd366922-7
0.278

View
CC(=O)N1CCN(Cc2ccc3cc(S(N)(=O)=O)ccc3c2F)C[C@@H](c2cccnc2)C1

KEI-UNI-85a52787-1
0.277

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

DAR-DIA-fb20be43-12
0.277

View
CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-6435e6c2-2
0.276

View
Cc1ccc(OCC(=O)N2CCN3CCc4ccc(S(N)(=O)=O)cc4C3C2)cc1

PET-SGC-ae7b447e-1
0.276

View
Cc1ccc(OCC(=O)NCC2NCCc3ccc(S(N)(=O)=O)cc32)cc1

NAU-LAT-42d4957e-1
0.275

View
C=CC1=CC=CS1(N)C1CCc2ccc(S(N)(=O)=O)cc2N1C

ASH-SAT-43770c7d-2
0.274

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NS(=O)(=O)c1ccc2c(c1)N(CCCCC1CCCN(C(=O)CCl)C1)CCC2

PAU-UNI-f4334617-1
0.274

View
CCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(F)cc12

BEN-VAN-d8fd1356-21
0.273

View
Cc1ccncc1NC(=O)C[C@H]1CCCc2cc(S(N)(=O)=O)ccc21

MIH-UNI-6b9ca91a-3
0.273

View
Cc1nnc(CN2CCCc3ccc(S(N)(=O)=O)cc32)s1

NAU-LAT-42d4957e-4
0.272

View
NS(=O)(=O)c1ccc2c(c1)N(CCNC(=O)N1CCCCC1)CCC2

PET-SGC-616b7348-1
0.271

View
NS(=O)(=O)c1ccc(N2CCC(CN3CCSCC3)CC2)cc1

WAR-XCH-b72a1bbc-21
0.271

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

WAR-XCH-b6889685-26
0.271

View
CC(=O)N1CCN(Cc2cccc(N3CCCCC3)c2)CC1

PAT-UNK-b2d83456-3
0.271

View
COC(=O)c1ccc(S(N)(=O)=O)cc1CCCCCCCS(O)(O)N1CCN(C(C)=O)CC1

AND-UNI-23ac02e4-1
0.270

View
NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCl

MAR-TRE-6a44bbf2-33
0.268

View
NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCl

SAD-SAT-5b1897b2-7
0.268

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

TAM-UNI-c140e31a-13
0.268

View
Cc1nnc(CN2C3CCc4ccc(S(N)(=O)=O)cc4[N+]32C)s1

SAD-SAT-cefd50cc-9
0.268

View
CCNc1ccc(Cl)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-1
0.267

View
NS(=O)(=O)c1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-3
0.267

View
CC(=O)NCCc1cccc(CN2CCN(C(C)=O)CC2)c1

WIL-LEE-23e8b574-3
0.267

View
CC(=O)N1CCN(C/C=C/c2cnccc2C)CC1

BEN-DND-6de5dfa0-25
0.267

View
CS(=O)(=O)NCCCN1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-abcbce68-1
0.267

View
CC(=O)N1CCN(Cc2cc(C#N)ccc2NC2CC2)CC1

JAN-GHE-fd8d85a5-8
0.267

View
CC#Cc1ccc(NCC)c(CN2CCN(C(C)=O)CC2)c1

JAN-GHE-fd8d85a5-9
0.267

View
NS(=O)(=O)c1ccc2ccc(CC3CCN(C(=O)CCl)CC3)cc2c1

NIR-THE-0d6461ce-4
0.266

View
CCN(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-54
0.266

View
NS(=O)(=O)c1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1

NIM-UNI-594fbbb6-3
0.265

View
NS(=O)(=O)c1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1

NIM-UNI-bb610069-3
0.265

View
CCN(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-49
0.265

View
NS(=O)(=O)c1ccc(N2CCC(CN3CCCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-20
0.265

View
Cc1ccc(OCC(=O)CCN2CCCc3ccc(S(N)(=O)=O)cc32)cc1

NAU-LAT-42d4957e-2
0.265

View
CC(=O)N1CCN(CC(=O)N(C)c2cnccc2C)CC1

BEN-DND-6de5dfa0-17
0.264

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

WAR-XCH-b72a1bbc-14
0.263

View
NS(=O)(=O)c1ccc2c(c1)CN(CC(=O)Nc1cccnc1)CC2

TAM-UNI-c140e31a-7
0.263

View
CC(C)NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-23
0.263

View
Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1CC(NC(=O)CS(N)(=O)=O)C(C)O

MAK-UNK-af83ef51-15
0.262

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Discussion:

Contributor: Heike Schoenherr, Relay Therapeutics - Mon, 23 Mar 2020 01:49:23 +0000