Molecule Details

JUL-TUD-06b2044f-128 View Submission
O=C(c1cccnc1)N1CCN(Cc2cccc(Cl)c2Cl)CC1
Molecular Properties
SMILES:
O=C(c1cccnc1)N1CCN(Cc2cccc(Cl)c2Cl)CC1
MW: 349.07
Fraction sp3: 0.29
HBA: 3
HBD: 0
Rotatable Bonds: 3
TPSA: 36.44
cLogP: 3.35
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(c1cccnc1)N1CCN(Cc2cc(Cl)c(Cl)cc2F)CC1

JUL-TUD-06b2044f-126
0.600

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O=C(c1cccnc1)N1CCN(Cc2cc(Cl)cc(Cl)c2OC(F)F)CC1

JUL-TUD-06b2044f-57
0.549

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Cn1cc(C(=O)N2CCN(Cc3cc(Cl)cc(Cl)c3F)CC2)cn1

JUL-TUD-06b2044f-119
0.379

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.355

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O=C(c1ccoc1)N1CCN(Cc2cc(Cl)cc(Cl)c2F)CC1

JUL-TUD-06b2044f-136
0.345

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O=C(c1cncc2ccc(F)cc12)N1CCN(Cc2ccc(Cl)cc2Cl)CC1

JUL-TUD-06b2044f-72
0.340

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C=CC(=O)N1CCN(Cc2cccnc2)CC1

SAD-SAT-b55127ae-4
0.333

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O=C(c1ccsc1)N1CCN(Cc2cc(Cl)c(Cl)cc2F)CC1

JUL-TUD-06b2044f-29
0.333

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccnc1

STE-KUL-2e0d2e88-3
0.329

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

DRR-IMP-38dce17f-1
0.329

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O=C(CCl)N1CCN(Cc2cc(Cl)cc3cnccc23)CC1

JOO-PER-58e158bd-1
0.326

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COc1c(Cl)cc(Cl)cc1CN1CCN(C(=O)c2cncc3ccc(F)cc23)CC1

JUL-TUD-06b2044f-73
0.317

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O=C(CCl)N1CCN(Cc2cscc2Cl)CC1

SAD-SAT-bc31ec01-1
0.308

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

AHN-SAT-de2502ba-15
0.305

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

MAK-UNK-e4a48a85-26
0.301

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Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.300

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COc1ccc2cncc(C(=O)N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c2c1

JUL-TUD-06b2044f-74
0.298

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

AAR-POS-d2a4d1df-40
0.294

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31
0.294

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C=CC(=O)NCc1ccc(C(=O)N2CCN(Cc3cc(F)ccc3OC)CC2)cc1

SAD-SAT-f0a2747f-8
0.294

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O=C(CCl)N1CCN(S(=O)(=O)c2cccnc2)CC1

PEI-IMP-ca0b2813-1
0.293

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

MAK-UNK-10dfa458-38
0.292

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Cc1ccncc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1

BEN-DND-6de5dfa0-2
0.290

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Cc1ccncc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1

BEN-DND-09b88bf4-1
0.290

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

MAK-UNK-10dfa458-7
0.290

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CC(=O)Nc1ccc(Cl)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-3
0.289

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CC(=O)Nc1cnccc1CN1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-2
0.287

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Cc1ccc(C(=O)N2CCN(Cc3cc(Cl)c(Cl)cc3F)CC2)s1

JUL-TUD-06b2044f-30
0.286

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O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)Nc1cccnc1

MAK-UNK-009ebe36-8
0.284

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NS(=O)(=O)CCNc1ncccc1CN1CCN(C(=O)CCl)CC1

STU-CHA-464c0256-1
0.284

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O=C(C(F)Cl)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-6
0.284

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CC(=O)N1CCN(Cc2ccc(-c3cc(C)ncn3)c(F)c2Cl)CC1

BEN-VAN-c986b20b-13
0.281

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CC#CC(=O)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-5
0.281

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O=C(c1cccnc1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-48
0.280

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C=CC(=O)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-4
0.279

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

DAR-DIA-fb20be43-8
0.278

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

PAU-UNI-19862c28-1
0.278

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CC(=O)N1CCN(Cc2cc(Cl)cnc2NCCO)CC1

JAN-GHE-fd8d85a5-3
0.278

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CC(=O)N1CCCc2cccc(CN3CCN(C(=O)CCl)CC3)c2C1

TAM-UNI-d1c3dd9f-13
0.277

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O=C(CCl)N1CCN(C(=O)c2cccc(Cl)c2)CC1

MAK-UNK-6ca90168-15
0.275

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O=C(Cc1cccc(Cl)c1Cl)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-3
0.275

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CNC(=O)Cc1c(C)cccc1CN1CCN(C(=O)CCl)CC1

STE-UNK-13e151dd-1
0.275

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C=CC(=O)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1

MAT-POS-4e253971-2
0.275

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O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)c3cccnc3)cc2F)CC1

NIM-UNI-310206f0-46
0.275

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O=C1Cc2c(cccc2CN2CCN(C(=O)CCl)CC2)CCN1

TAM-UNI-d1c3dd9f-14
0.274

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O=C1CC(C(=O)Nc2ccnn2Cc2cccc(Cl)c2Cl)c2ccccc2N1

UNK-UNK-2ede4078-39
0.274

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

BEN-DND-031a96cc-7
0.273

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NS(=O)(=O)CCc1ccccc1CN1CCN(C(=O)CCl)CC1

MIH-UNI-e573136b-5
0.273

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1c1cccnc1

MIH-UNI-e573136b-2
0.272

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O=C1NCCCc2cccc(CN3CCN(C(=O)CCl)CC3)c21

TAM-UNI-d1c3dd9f-15
0.271

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O=C(NCc1cnn(C(=O)CCl)c1)c1cccnc1

MAK-UNK-10dfa458-35
0.270

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.269

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

PAU-UNI-8cdd41c7-1
0.269

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O=C(NCC1CCCCC1)c1cccnc1

SAN-PRS-52b81272-1
0.268

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Cc1ccccc1CN1CCN(C(=O)C(F)C(C)C)CC1

JON-UIO-066ce08b-9
0.267

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc3ccccc23)CC1

KRI-MAR-d2e3ef86-6
0.267

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

DAR-DIA-fb20be43-2
0.267

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1Cc1cccnc1

MIH-UNI-e573136b-3
0.267

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O=C(CCl)N1CCN(Cc2cc(Cl)cc3cc(Cl)ccc23)CC1

HYO-UNK-50298ba0-1
0.267

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

KIM-UNI-2ee5d8f9-1
0.266

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1

MAR-TRE-3e4e6814-54
0.265

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O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.265

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

KIM-UNI-7d12df64-1
0.264

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CC(=O)N1CCN(CC(=O)Nc2cnccc2Cl)CC1

BEN-DND-6de5dfa0-19
0.264

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Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-41
0.264

View
Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

TAT-ENA-80bfd3e5-20
0.264

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

BEN-VAN-d8fd1356-24
0.264

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CC(=O)N1CCN(Cc2ccc3nc(C(N)=O)ccc3c2Br)C[C@@H](c2cccnc2)C1

KEI-UNI-85a52787-8
0.264

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O=C1CC(CN(Cc2cccc(Cl)c2Cl)C(=O)Cc2cncc3ccccc23)CCN1

JUL-TUD-06b2044f-53
0.263

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)c3cccnc3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-43
0.262

View
O=C(CCl)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-af83ef51-1
0.261

View
C=C(C(=O)CN1CCN(C(C)=O)CC1)c1cnccc1C

BEN-DND-6de5dfa0-27
0.261

View
CCNc1ccccc1CN1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-6
0.261

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

BEN-VAN-d8fd1356-20
0.261

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

DAR-DIA-fb20be43-9
0.260

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

MAK-UNK-987948f6-2
0.260

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

DRR-IMP-38dce17f-5
0.259

View
C=CC(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1

MED-COV-4280ac29-14
0.259

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

KEI-UNI-85a52787-4
0.259

View
CC(=O)N1CCN(Cc2ccc3nc(C(N)=O)ccc3c2F)C[C@@H](c2cccnc2)C1

KEI-UNI-85a52787-6
0.259

View
O=C(c1cnccn1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-11
0.258

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CCNc1ncc(C#N)cc1CN1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-1
0.258

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CC(=O)N1CCN(Cc2ccc(-c3ccnc(Cl)n3)c(Cl)c2)CC1

BEN-VAN-c986b20b-10
0.258

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CC(=O)Nc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-18
0.258

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O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-34
0.258

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

TAM-UNI-d1c3dd9f-9
0.258

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

DUN-NEW-f8ce3686-2
0.258

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CN1CCN(CN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-5
0.257

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O=C(CCl)N1CCN(Cc2ccncc2Nc2cc3c(s2)CCCC3)CC1

WAR-XCH-bdd24732-26
0.257

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CC(=O)N1CCN(Cc2ccc3nc(S(N)(=O)=O)ccc3c2Br)C[C@@H](c2cccnc2)C1

KEI-UNI-85a52787-9
0.257

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O=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-2
0.256

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

HYO-UNK-49a60884-1
0.256

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

MED-COV-4280ac29-15
0.256

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

JOH-UNI-0e1753c1-3
0.256

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

AAR-POS-d2a4d1df-35
0.256

View
C=C(C(=O)Nc1cccc(Cl)c1)c1cccnc1

BEN-DND-61647d40-20
0.256

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CCn1cc(CNC(=O)c2cccnc2)cn1

MAK-UNK-2c1752f0-1
0.256

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CN(C)Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

JOK-SYG-18591e8f-1
0.256

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Cc1ccccc1CN1CCN(C(=O)N2CCN(C(=O)C(C)F)CC2)CC1

JON-UIO-066ce08b-16
0.256

View
C=C(Cc1ccno1)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

SEA-TRI-9e600f3c-1
0.255

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Discussion:

Contributor: Julien Hazemann, TU-Dortmund & Idorsia Pharmaceuticals Ltd - Wed, 14 Jul 2021 12:04:53 +0000