Molecule Details

JOK-SYG-8934678c-1 View Submission
CN(C)Cc1ccc([C@H]2CN(C(=O)CCl)CCO2)cc1
Molecular Properties
SMILES:
CN(C)Cc1ccc([C@H]2CN(C(=O)CCl)CCO2)cc1
MW: 296.13
Fraction sp3: 0.53
HBA: 3
HBD: 0
Rotatable Bonds: 4
TPSA: 32.78
cLogP: 1.89
Covalent Warhead: ✔️
Covalent Fragment: ✔️

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

AAR-POS-d2a4d1df-33

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

MAR-TRE-6a44bbf2-39
0.645

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

AAR-POS-d2a4d1df-33
0.645

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O=C(Cn1cccn1)N1CCOC(c2ccc(F)cc2)C1

IND-SYN-6c8299e8-12
0.430

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O=C(CCl)N1CCC(c2ccc(CO)cc2)OC1

NIM-UNI-43fe0159-4
0.408

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CC(=O)OCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-10
0.408

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NCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-2
0.403

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O=C(CCl)N1CCC(c2ccc(CS)cc2)OC1

NIM-UNI-43fe0159-6
0.403

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CC(=O)NCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-8
0.395

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CC(=O)SCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-12
0.385

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

MAR-TRE-dab8f6ea-49
0.382

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O=C(CCl)N1CCC(c2ccc(S)cc2)OC1

NIM-UNI-43fe0159-5
0.375

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CC(=O)Oc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-9
0.373

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O=C(CN1CCN(c2ncccn2)CC1)N1CCOC(c2ccccc2)C1

MAR-TRE-dab8f6ea-15
0.368

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O=C(CCl)N1CCC(c2ccc(O)cc2)OC1

NIM-UNI-43fe0159-3
0.361

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CN(C)Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-26
0.358

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Nc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-1
0.356

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C=CC(=O)NCCC(=O)N1CCOC(c2ccc(F)c(Cl)c2)C1

SAD-SAT-1f400d17-3
0.356

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CC(=O)Nc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-7
0.355

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

JOK-SYG-18591e8f-1
0.355

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Cc1nc(O)nc(C)c1CCC(=O)N1CCOC(c2cccnc2)C1

MAR-TRE-dab8f6ea-28
0.348

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CC(=O)Sc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-11
0.346

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CN1C(=O)[C@H](Cc2cc(O)cc(F)c2)c2cc(F)cc([C@@H]3CN(C(=O)CCl)CCO3)c21

BOG-INS-da52c1c2-1
0.330

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O=C(CCl)N1CCO[C@H](c2cc(F)cc3c2CO[C@@H]3Cc2cc(O)cc(F)c2)C1

BOG-INS-8ebd826b-1
0.330

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O=C(CCl)N1CCO[C@H](c2cc(F)cc3c2CC[C@@H]3Cc2cc(O)cc(F)c2)C1

BOG-INS-d6bb07dc-1
0.327

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C=CC(=O)NCCC(=O)N1CCOC(c2ccc(Cl)s2)C1

SAD-SAT-2ceae68f-10
0.326

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CC1CN(C(=O)CCl)CCN1Cc1ccc(Br)s1

JOH-UNI-27ac80fd-28
0.325

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAK-UNK-7c9d1431-16
0.316

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAR-TRE-6a44bbf2-54
0.316

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C=CCOc1ccc(CN(C(=O)C2CCN(C(=O)CCl)CC2)C(C)(C)C)cc1

SAD-SAT-29425be4-11
0.315

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C[C@@H](N)C(=O)[C@H]1Cc2c(ccc(F)c2-c2cc(F)ccc2[C@@H]2CN(C(=O)CCl)CCO2)N(C)C1

BOG-INS-16021dc0-1
0.306

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Cc1cc([C@@H]2CN(C(=O)CCl)CCO2)c(-c2c(F)ccc3c2C[C@@H](C(=O)[C@H]2C[C@@H]2O)N(C)C3)cc1F

BOG-INS-177e97e6-1
0.303

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CCCc1n[nH]c(C2CN(C(=O)C3CCN(C(=O)CCl)CC3)CCO2)n1

LON-WEI-120e5cf5-8
0.302

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1ccccc1

SAD-SAT-c989feaa-4
0.301

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O=C(CCl)N1CCN(Cc2ccc3c(c2)CCO3)CC1

MAK-UNK-7c9d1431-18
0.301

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCO3)CC1

MAK-UNK-7c9d1431-14
0.300

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CS(=O)(=O)N1CCN(C(=O)CCl)CC1c1ccccc1

DUN-NEW-f8ce3686-22
0.300

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CN(C(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1

LON-WEI-120e5cf5-5
0.295

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-38dce17f-7
0.293

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O=C(CCl)N1CCN(Cc2ccco2)CC1

MAK-UNK-7c9d1431-28
0.293

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O=C(CCl)N1CCC(C(c2ccccc2)c2ccccc2)CC1

MAK-UNK-6ca90168-11
0.293

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-6ca90168-14
0.293

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CO[C@H]1CN(C(=O)CCl)CCN1Cc1cc(Cl)cc(Cl)c1

PAT-MCD-fb0933e5-1
0.293

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)C(c2ccccc2)C1

SAL-INS-1c7a5a55-11
0.292

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C(c2ccc(Cl)cc2)C1

DAN-LON-a5fc619e-6
0.292

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

MAK-UNK-7c9d1431-29
0.292

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

MAK-UNK-7c9d1431-21
0.291

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C=CC(=O)N1CCOC(c2cccs2)C1

SAD-SAT-f0a2747f-10
0.291

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CCc1ccc(CN(Cc2cccnc2)C(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-27
0.290

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O=C(CCl)N1CCOCC1

MAK-UNK-f983951f-21
0.290

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

MAR-LAB-ca4662a6-2
0.289

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NC(=O)C1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-1
0.289

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CCc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-2
0.289

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CC1CN(C(=O)CCl)CCN1CN1CCCOCC1

JOH-UNI-27ac80fd-8
0.289

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CC(=O)N(C[C@@H]1CN(C(=O)CCl)CCN1C(C)C)c1cccnc1

THO-SYG-f9b2970d-4
0.289

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.288

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O=C(CCl)N1CCN(C(=O)c2ccoc2)CC1

SAD-SAT-3a925b8b-5
0.288

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CC(=O)c1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cc1

LON-WEI-120e5cf5-10
0.287

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Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1

MAK-UNK-af83ef51-6
0.287

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CC(=O)N[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

SAD-SAT-c989feaa-3
0.287

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.286

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O=C(CCl)N1CCOC1

SAD-SAT-6b5a89f0-2
0.286

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

AAR-POS-d2a4d1df-24
0.286

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CC(C)Cc1ccc(C(NC(=O)C2CCN(C(=O)CCl)CC2)C(C)C)cc1

SAD-SAT-29425be4-13
0.284

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

SAD-SAT-5b1897b2-5
0.284

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CC(=O)c1cccc(NC(=O)C2CCN(C(=O)CCl)CC2)c1

LON-WEI-120e5cf5-19
0.282

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-86
0.282

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-15
0.282

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CC(C)C[C@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

JOH-UNI-0e1753c1-5
0.281

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-3
0.281

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Cc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-1
0.280

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O=C(CCc1ccccc1)NC1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-9
0.280

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COCc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-33
0.280

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N#CC1CCN(C(=O)CCl)C1

SAD-SAT-edc8a235-7
0.279

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NC(=O)C1CCN(C(=O)CCl)CO1

MAK-UNK-704ed37c-16
0.279

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O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-20
0.278

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(C3CC3)cc2)CC1

MAK-UNK-c74072e5-8
0.278

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C(c2cccs2)C1

DAN-LON-a5fc619e-9
0.278

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.278

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Cc1cccc(CN2CCN(C(=O)CCl)C[C@H]2CC(N)=O)c1

STU-CHA-0be58c98-1
0.278

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Cc1cccc(CN2CCN(C(=O)CCl)C[C@H]2CC(C)C)c1

SAD-SAT-c989feaa-8
0.278

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.278

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O=C(Nc1cccnc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-11
0.277

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C=CC(=O)N1CCO[C@H](c2cc(F)c(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)C1

BEN-VAN-77cef4f8-5
0.277

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)C(c2cnc[nH]2)C1

SAL-INS-1c7a5a55-12
0.277

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N#CC1CN(C(=O)CCl)CO1

SAD-SAT-6b5a89f0-4
0.275

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CCC1OCCN1C(=O)CCl

SAD-SAT-d8079f6f-2
0.275

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CC(=O)N1CCO[C@H](c2cc(F)c(F)c(CO[C@H](C)Nc3cccnc3Cl)c2)C1

BEN-VAN-77cef4f8-2
0.275

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CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-2
0.275

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CC(C)(C)NC(=O)[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-7
0.275

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(F)c1

SAD-SAT-c989feaa-1
0.275

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O=C(NC1CCN(C(=O)CCl)CC1NCc1ccccc1)c1ccccc1

SIM-SYN-7db9eb24-1
0.275

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

VIR-GIT-7b3d3065-3
0.274

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-19
0.274

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

VIK-SYN-9a3d118a-8
0.274

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C=CC(=O)N1CCN(Cc2ccc(C3CC3)cc2)[C@H](C)C1

ANT-OPE-3756b28b-1
0.274

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

AAR-POS-d2a4d1df-35
0.273

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

MED-COV-4280ac29-15
0.273

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

JOH-UNI-0e1753c1-3
0.273

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.273

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

HYO-UNK-49a60884-1
0.273

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Discussion:

Contributor: Jokin Carillo Arregui, Sygnature Discovery - Fri, 22 May 2020 10:24:07 +0000