Molecule Details

MAK-UNK-acefcb18-21 View Submission
Cc1ccc(OCC(=O)N2CCN(c3cnc(CN4CCC(O)CC4)cn3)CC2)cc1
Molecular Properties
SMILES:
Cc1ccc(OCC(=O)N2CCN(c3cnc(CN4CCC(O)CC4)cn3)CC2)cc1
MW: 425.533
Fraction sp3: 0.52
HBA: 7
HBD: 1
Rotatable Bonds: 6
TPSA: 82.03
cLogP: 1.46932
Covalent Warhead: ✗
Covalent Fragment: ✗

OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

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Cc1ccc(OCC(=O)N2CCN(c3ccc(CN4CCC(O)CC4)cc3)CC2)cc1

MAK-UNK-acefcb18-20
0.605

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Cc1ccc(OCC(=O)N2CCN(C)CC2)cc1

AAR-POS-d2a4d1df-6
0.462

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Cc1ccc(OCC(=O)c2c[nH]c(CN3CCC(O)CC3)n2)cc1

MAK-UNK-acefcb18-22
0.457

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CCn1c(C(=O)COc2ccc(C)cc2)cnc1CN1CCC(O)CC1

MAK-UNK-acefcb18-23
0.427

View
Cc1ccc(OCC(=O)c2cc(CN3CCC(O)CC3)oc2C(F)(F)F)cc1

MAK-UNK-acefcb18-24
0.418

View
Cc1ccc(OCC(=O)N2CCN(CN3C[C@@H](CO)OC[C@@H]3C)CC2)cc1

JOH-IMS-cc7b4c67-4
0.408

View
Cc1ccc(OCC(=O)N2CCN([C@H](C)CSC3CCCC3)CC2)cc1

JOH-IMS-cc7b4c67-6
0.392

View
Cc1ccc(OCC(=O)N2CCN([C@H](C)CNCCCO)CC2)cc1

JOH-IMS-cc7b4c67-2
0.371

View
Cc1ccc(OCC(=O)N2CCN(CCCCC(=O)Nc3cnccc3C)CC2)cc1

PET-SGC-fedd1f79-1
0.361

View
Cc1ccc(OCC(=O)N2CCN(CCN3CCN(CCC4CN=C5N=CC=CC54)CC3)CC2)cc1

WIL-WAB-1289c0dd-1
0.355

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Cc1ccc(OCC(=O)N2CCN(C3CCCN(C(=O)CCNC(=O)C4CCN(Cc5ccsc5)CC4)C3)CC2)cc1

MAK-UNK-acefcb18-29
0.352

View
Cc1ccc(OCC(=O)N2CCN([C@@]3(CCC(C)C)CCCOC3)CC2)cc1

JOH-IMS-cc7b4c67-8
0.346

View
Cc1ccc(OCC(=O)N2CC3C(CC(=O)Nc4cccnc4)C(C2)N3C)cc1

SAD-SAT-cefd50cc-7
0.324

View
CCCc1ccc(OCC(=O)N2CCN(C)CC2)cc1

JOH-IMS-cc7b4c67-1
0.322

View
Cc1cnc(N)c(CN2CCC(O)CC2)c1

MAR-UNI-9d4da90d-5
0.315

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

PET-SGC-ae7b447e-1
0.312

View
Cc1ccc(OCCC(C)N2CCC(O)CC2)cc1

MAK-UNK-acefcb18-17
0.308

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CCC(=O)NC(CCOc1ccc(C)cc1)N1CCC(O)CC1

MAK-UNK-acefcb18-16
0.306

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Cc1nc(C)c(CC(=O)N2CCN(c3ccc(Cl)cn3)CC2)c(=O)[nH]1

MAR-TRE-c8530538-93
0.298

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Cc1ccc(-c2c(CN3CCC(O)CC3)cnn2-c2cccc(C)c2)cc1

MAK-UNK-e4a48a85-3
0.298

View
Cc1cccc(-c2cc(CN3CCC(O)CC3)nn2C)c1

MAK-UNK-e4a48a85-6
0.296

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Cc1ccc(OCCC(NC(=O)c2ccc(C=O)cc2)N2CCC(O)CC2)cc1

MAK-UNK-acefcb18-18
0.294

View
CCNc1ccc(C)cc1CN1CCC(O)CC1

CAM-STU-3ef21e73-1
0.293

View
Cc1ccc(OCC(=O)Nc2ccc(C#N)cn2)cc1

PET-SGC-cb62ec31-1
0.290

View
Cc1ccncc1NC(=O)Nc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-8
0.288

View
CN1CCN(C(=O)COc2ccc(-c3ccoc3C(=O)N3CCN(C(=O)CCl)CC3)cc2)CC1

RAF-UNK-9885c2f5-2
0.284

View
CN1CCN(c2ccc(CN3CCC(O)CC3)cc2C(=O)OC2COCC2O)CC1

MAK-UNK-acefcb18-26
0.277

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)ccc1C1OC(CO)C(OCN2CCC(O)CC2)C1O

MAK-UNK-e4a48a85-19
0.275

View
CC(=O)NCc1sccc1CN1CCC(O)CC1

CES-WAB-18e74d70-2
0.271

View
Cc1ccc(Cc2cnc(NC(=O)COc3ccc(C)cc3)s2)cc1

MAT-POS-b5746674-74
0.270

View
O=C(CCl)N1CCN(c2cnccn2)CC1

SAD-SAT-5b1897b2-1
0.270

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CCNc1ncc(C#N)cc1CN1CCC(O)CC1

PET-SGC-39d74636-2
0.268

View
CCNc1ncc(C#N)cc1CN1CCC(O)CC1

JAN-UNI-2e92c4b1-3
0.268

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)ccc1NCCNCN1CCC(O)CC1

MAK-UNK-e4a48a85-18
0.268

View
CN1CCN(C(=O)COc2ccc(-c3ccc4c(c3)C(=O)C=C(C/C=C/OC3CCN(Cc5ccsc5)CC3)C4=O)cc2)CC1

MAK-UNK-acefcb18-30
0.266

View
Cc1ccc(OCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-15
0.265

View
Cc1ccc(OCCCCC2NCC(c3cc(C)cc(CN4CCN(C(=O)CCl)CC4)c3)CC2=O)cc1

MAK-UNK-af83ef51-33
0.264

View
N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCC(O)CC2)c1

SAD-SAT-f25ee457-4
0.264

View
N#Cc1cnc(N)c(CN2CCC(O)CC2)c1

MAR-UNI-9d4da90d-6
0.263

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CN1CCN(c2ccc(CN3CCC(O)CC3)c(O)c2)CC1

MAK-UNK-acefcb18-25
0.263

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CN1CCC(O)CC1

TRY-UNI-9f475305-1
0.263

View
CN1CCN(c2ccc(CN3CCC(O)CC3)cc2)CC1

MAK-UNK-acefcb18-27
0.261

View
Cc1ccc(OCC(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)cc1

MAT-POS-b5746674-72
0.260

View
Cc1cccc(-c2cc(CN3CCC(O)CC3)nn2Cc2ccccc2)c1

MAK-UNK-e4a48a85-4
0.259

View
Cc1ccncc1NC(=O)Cc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-9
0.259

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

MAK-UNK-e4a48a85-17
0.258

View
Cc1ccc(OC2CCC(N3CCC(O)CC3)CC2)cc1

MAK-UNK-acefcb18-19
0.258

View
NS(=O)(=O)c1ccc2scc(CN3CCC(O)CC3)c2c1

TRY-UNI-1fd04853-4
0.255

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1C(=O)N1CCC(O)CC1

MAK-UNK-e4a48a85-26
0.255

View
CN1CCN(C(=O)COc2cccc3c2cnn3-c2ccccc2)CC1

NAU-LAT-ec9c7557-3
0.255

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

NAU-LAT-42d4957e-1
0.254

View
Cc1cccc(Oc2cc3cnc(N(C)C)nc3cc2OCN2CCC(O)CC2)c1

MAK-UNK-e4a48a85-5
0.254

View
CN(CN1CCC(O)CC1)CN1CCN(C(=O)CCl)CC1

MAK-UNK-e4a48a85-14
0.253

View
CN1CCN(C(=O)COc2ccc(C3CN(C(=O)c4ccco4)CCN3C(=O)CCl)cc2)CC1

RAF-UNK-9885c2f5-1
0.252

View
CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cccc12

DUN-NEW-f8ce3686-11
0.250

View
Cc1ccncc1NC(O)Cc1sccc1CN1CCC(O)CC1

SEB-EST-28768d06-1
0.250

View
Cc1ccc(N(CC2CC2)c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)nc1

NIM-UNI-310206f0-44
0.248

View
Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)NCc4ccco4)CC3)nc2)cc1

MAR-TRE-3e4e6814-13
0.246

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

MAK-UNK-1cb0e944-10
0.245

View
O=C(COCC(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1cccnc1

MAR-TRE-7f7bb9f0-58
0.243

View
CCCNC(=O)CCOc1ccc(C)cc1

MAK-UNK-5e88aa6a-1
0.242

View
O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.242

View
COc1ccc(N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-0daf6b7e-18
0.242

View
OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7
0.241

View
Cc1cc(-c2ccc(CN3CCN(C(=O)COC(F)(F)F)CC3)cc2F)ncn1

BEN-VAN-c986b20b-18
0.241

View
CC(=O)N1CCN(C(=O)COc2cc(Cl)cc3c2OCCC3C(=O)Nc2cncc3ccccc23)CC1

KAD-UNI-877d7bed-8
0.241

View
NS(=O)(=O)CCNC(=O)c1cscc1CN1CCC(O)CC1

MAK-UNK-1cb0e944-12
0.240

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

MAK-UNK-7c9d1431-21
0.240

View
CCNc1nscc1CN1CCC(O)CC1

PET-SGC-39d74636-1
0.240

View
CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cc(F)cc12

SAM-UNK-903735bd-1
0.239

View
NS(=O)(=O)CCC(=O)Nc1cscc1CN1CCC(O)CC1

MAK-UNK-1cb0e944-3
0.238

View
COc1ccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)cc1

ANT-STE-dbb91f63-1
0.238

View
NS(=O)(=O)CCC(=O)Nc1cscc1CN1CCC(O)CC1

MAK-UNK-5e88aa6a-5
0.238

View
Cc1cc(N2CCN(C(=O)CCl)CC2)nc(C(C)C)n1

MAR-TRE-6a44bbf2-41
0.237

View
Cc1nc(C)c(CC(=O)N2CCN(Cc3ncccc3C)CC2)c(=O)[nH]1

MAR-TRE-c8530538-9
0.236

View
C=CC(=O)N1CCN(Cc2cccc(C)c2C(=O)N2CCC(O)CC2)CC1

MAK-UNK-10dfa458-7
0.234

View
CC(=O)NC=Cc1c[nH]c2c(CN3CCC(O)CC3)cc(F)cc12

SAM-UNK-83e03154-1
0.232

View
O=C(Nc1ccccc1)Nc1ccc(N2CCN(C(=O)Cc3c[nH]c4ncccc34)CC2)nc1

MAK-UNK-de8f6d00-8
0.231

View
Cc1cccc(C(N2CCC(O)CC2)N2CCN(C(=O)CCl)CC2)c1

MIH-UNI-e573136b-7
0.231

View
O=C(CSCc1cccc(CN2CCN(C(=O)CCl)CC2)c1)CN1CCC(O)CC1

MAK-UNK-e4a48a85-7
0.230

View
O=C(CCl)N1CCN(C(O)C(O)CN2CCC(O)CC2)CC1

MAK-UNK-e4a48a85-12
0.229

View
COC(=O)CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3F)cn2)CC1

MAR-TRE-74c6519b-96
0.229

View
CN(c1ccc(C#N)cn1)C1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-8
0.228

View
COc1ccc(-n2cc(CN3CCN(C(C)=O)CC3)nn2)cc1

JOH-UNK-14e6adc5-7
0.228

View
O=S(=O)(NCCc1ccccc1)c1sccc1CN1CCC(O)CC1

MAK-UNK-31051d4e-1
0.227

View
CCc1nccc(CN2CCC(C(=O)N3CCOCC3)CC2)n1

MAR-TRE-dab8f6ea-45
0.226

View
O=C(COCC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1cccnc1

MAR-TRE-d0525fbf-84
0.226

View
O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.226

View
Cc1ccc(N2CCN(CCNC(=O)NCc3ccccn3)CC2)cc1

TRI-UNI-97428359-2
0.225

View
CN1CCN(c2ccc(CN3CCC(O)CC3)c[n+]2C2OCC(O)C2O)CC1

MAK-UNK-acefcb18-28
0.225

View
Cc1ccncc1NC(=O)C(CN1CCC(O)CC1)c1ccccc1

SAM-UNK-2684b532-10
0.225

View
Cc1ccc(-n2c(=O)n(CC(=O)N3CCN(C)CC3)c3cccnc32)cc1

MAR-TRE-3e4e6814-10
0.225

View
N#Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1C(=O)N1CCC(O)CC1

MAK-UNK-10dfa458-38
0.225

View
Cc1ccc(-c2cn[nH]c2C2CCCN(C(=O)C3(Cn4ccnc4)CC3)C2)cc1

MAT-POS-ea426761-34
0.225

View
O=C(CCl)N1CCN(C(=O)c2ccc(COc3ccc(N4CCN(C(=O)CCl)CC4)cc3)cc2)CC1

YOI-UNK-090ea88a-1
0.224

View
Cc1[nH]c(C(=O)S(N)(=O)=O)c(Cc2cc(CN3CCC(O)CC3)cs2)c1C=O

MAK-UNK-1cb0e944-2
0.224

View
Cc1[nH]c(C(=O)S(N)(=O)=O)c(Cc2cc(CN3CCC(O)CC3)cs2)c1C=O

MAK-UNK-5e88aa6a-4
0.224

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

NAU-LAT-42d4957e-2
0.224

View
Cc1ccc(CN2CCN(C(=O)CCl)CC2)o1

MAR-LAB-ca4662a6-2
0.223

View
Cc1ccc(S(=O)(=O)NCC(=O)N2CCC(NS(N)(=O)=O)CC2)cc1

JAR-KUA-41bd5a3d-9
0.223

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Discussion:

Contributor: Maksym Voznyy - Sun, 29 Mar 2020 00:41:57 +0000