Molecule Details

JOH-UNI-6e27fddc-3 View Submission
CO[C@@]1(/C(=N\CC(F)F)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21
Molecular Properties
SMILES:
CO[C@@]1(/C(=N\CC(F)F)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21
MW: 431.12
Fraction sp3: 0.27
HBA: 4
HBD: 1
Rotatable Bonds: 5
TPSA: 55.74
cLogP: 5.29
Covalent Warhead: ✗
Covalent Fragment: ✗

imine

imine

Filter39_imine

acyclic imines

Beta-Fluoro-ethyl-ON

CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-29afea89-2

View

CO[C@@]1(/C(=N\CC(F)(F)F)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

JOH-UNI-6e27fddc-2
0.806

View
CO[C@@]1(/C(=N\CC(F)F)Nc2cncc3cccc(C)c23)CCOc2ccc(Cl)cc21

JOH-UNI-6e27fddc-6
0.683

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-0e5afe9d-3
0.656

View
CO[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-d08626de-1
0.656

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-29afea89-2
0.656

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-d08626de-2
0.656

View
NC[C@@H](F)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-41
0.615

View
NC[C@H](F)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-40
0.615

View
O=C(Nc1cncc2ccccc12)[C@]1(OC(F)F)CCOc2ccc(Cl)cc21

PET-UNK-10c83c8b-1
0.614

View
O=C(Nc1cncc2ccccc12)C1(OCC(F)(F)F)CCOc2ccc(Cl)cc21

MIC-UNK-ddc6ad53-1
0.602

View
CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-824b5c6a-1
0.598

View
COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-3bb57da2-3
0.596

View
CN(C)C(=O)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-acd70dee-1
0.594

View
CO[C@@]1(/C(Cc2cncc3ccccc23)=N\CC(F)F)CCOc2ccc(Cl)cc21

JOH-UNI-6e27fddc-9
0.590

View
O=C(Nc1cncc2ccccc12)[C@]1(OC(F)(F)F)CCOc2ccc(Cl)cc21

DAR-DIA-e7614d05-2
0.588

View
O=C(Nc1cncc2ccccc12)C1(OC(F)(F)F)CCOc2ccc(Cl)cc21

ALP-POS-93b3621f-1
0.588

View
O=C(Nc1cncc2ccccc12)[C@@]1(OC(F)(F)F)CCOc2ccc(Cl)cc21

DAR-DIA-e7614d05-3
0.588

View
O=C(Nc1cncc2ccccc12)C1(OC(F)(F)F)CCOc2ccc(Cl)cc21

DAR-DIA-e7614d05-1
0.588

View
C[C@H](N)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-68
0.585

View
O=C(O)C(F)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-47
0.583

View
CCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-824b5c6a-2
0.581

View
O=C(Nc1cncc2ccccc12)C1(OCCC(F)(F)F)CCOc2ccc(Cl)cc21

MIC-UNK-ddc6ad53-3
0.579

View
O=C(Nc1cncc2ccccc12)[C@]1(OC2CC2)CCOc2ccc(Cl)cc21

PET-UNK-824b5c6a-3
0.577

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)COc2ccc(Cl)cc21

MAR-UCB-6ab2ec87-3
0.576

View
CS(=O)(=O)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-3bb57da2-1
0.575

View
N[C@H](CF)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-43
0.574

View
N[C@@H](CF)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-42
0.574

View
CC(C)=CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MIC-UNK-5d22d78d-2
0.574

View
CN(C)C(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-49566573-1
0.574

View
[2H]C([2H])([2H])O[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-bcc8fd08-1
0.573

View
O=C(O)COC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-58fba2bc-2
0.571

View
NC(=O)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-4c68219f-6
0.571

View
NCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-4c68219f-10
0.571

View
O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NCC(F)F

CHO-MSK-5891c1ff-9
0.571

View
O=C(Nc1cncc2ccccc12)C1(OCCO)CCOc2ccc(Cl)cc21

RAL-THA-58fba2bc-4
0.571

View
O=C(Nc1cncc2ccccc12)[C@]1(OCCO)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-72
0.571

View
O=C(O)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-4c68219f-12
0.571

View
CNCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-4c68219f-16
0.570

View
CCOCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-e5587e5d-1
0.569

View
CN(C)S(=O)(=O)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-3bb57da2-2
0.565

View
O=C(Nc1cncc2ccccc12)[C@]1(OCC2CC2)CCOc2ccc(Cl)cc21

MIC-UNK-5d22d78d-1
0.561

View
CS(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-4880b143-1
0.560

View
CC(=O)NCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-0cc03aae-1
0.560

View
CC(O)CNCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-48
0.559

View
O=C(Nc1cncc2ccccc12)C1(OCCOC(F)(F)F)CCOc2ccc(Cl)cc21

MIC-UNK-ddc6ad53-2
0.555

View
O=C(Nc1cncc2ccccc12)[C@]1(OCC2=NCCO2)CCOc2ccc(Cl)cc21

PET-UNK-acd70dee-5
0.550

View
O=C(Nc1cncc2ccccc12)[C@]1(OC2CCOCC2)CCOc2ccc(Cl)cc21

EDJ-MED-28ec730d-3
0.550

View
NS(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-5d7c542f-4
0.550

View
N#CCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-0cc03aae-5
0.550

View
CN(C)S(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-5d7c542f-3
0.550

View
O=C(Nc1cncc2ccccc12)[C@]1(OCc2nccs2)CCOc2ccc(Cl)cc21

PET-UNK-acd70dee-3
0.550

View
CO[C@@]1(/C(F)=C/c2cncc3ccccc23)CCOc2ccc(Cl)cc21

JOH-UNI-6e27fddc-4
0.549

View
CN(CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)S(C)(=O)=O

PET-UNK-0cc03aae-4
0.549

View
N[C@@H]1C[C@@H]1CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-70
0.545

View
CO[C@@]1(/C(=N\CC(F)(F)F)Nc2cncc3cccc(C)c23)CCOc2ccc(Cl)cc21

JOH-UNI-6e27fddc-5
0.545

View
O=C(Nc1cncc2ccccc12)[C@]1(OCc2ccccc2)CCOc2ccc(Cl)cc21

MIC-UNK-5d22d78d-3
0.545

View
O=C(Nc1cncc2ccccc12)[C@]1(OCC2COC2)CCOc2ccc(Cl)cc21

PET-UNK-d9de6a0b-1
0.545

View
O=C(Nc1cncc2ccccc12)[C@]1(OCCNCCO)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-30
0.545

View
NC1CC1CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-69
0.545

View
N[C@@H]1C[C@H]1CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-71
0.545

View
O=C(Nc1cncc2ccccc12)[C@]1(OCc2cn[nH]c2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-53
0.545

View
O=C(Nc1cncc2ccccc12)[C@]1(OCCOC2CC2)CCOc2ccc(Cl)cc21

PET-UNK-3bb57da2-4
0.545

View
O=C(Nc1cncc2ccccc12)[C@]1(OCc2cc[nH]n2)CCOc2ccc(Cl)cc21

EDG-MED-4c68219f-15
0.545

View
NCCOCCOCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-29
0.545

View
O=C(Nc1cncc2ccccc12)[C@]1(OCc2cn[nH]c2)CCOc2ccc(Cl)cc21

EDJ-MED-28ec730d-4
0.545

View
CC(=O)N(C)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-0cc03aae-2
0.545

View
CS(=O)(=O)NCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-0cc03aae-3
0.545

View
CN(C)CCNCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-33
0.545

View
O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC1

CHO-MSK-5891c1ff-10
0.545

View
O=C(Nc1cncc2ccccc12)[C@]1(OCC2CCCC2)CCOc2ccc(Cl)cc21

MIC-UNK-5d22d78d-4
0.541

View
O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NC1CC1

CHO-MSK-5891c1ff-8
0.540

View
O=C(CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC1

PET-UNK-49566573-2
0.540

View
O=C(O)[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-971238d3-11
0.539

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

EDJ-MED-611d11e7-4
0.538

View
CO[C@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

MAT-POS-ec6d90b7-4
0.538

View
COC1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

MAT-POS-a5ef2d74-2
0.538

View
COCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-28ec730d-2
0.537

View
COC(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-33
0.536

View
O=C(Nc1cncc2ccccc12)[C@]1(OCc2nnco2)CCOc2ccc(Cl)cc21

PET-UNK-acd70dee-4
0.536

View
O=C(Nc1cncc2ccccc12)[C@]1(OCC2CS(=O)(=O)C2)CCOc2ccc(Cl)cc21

PET-UNK-d9de6a0b-2
0.536

View
O=C1NC[C@H](CO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1

ED_-GRI-5b13fbe2-39
0.535

View
O=C(Nc1cncc2ccccc12)[C@]1(O[C@@H]2CN[C@H](CO)C2)CCOc2ccc(Cl)cc21

EDG-MED-4c68219f-14
0.535

View
O=C(Nc1cncc2ccccc12)[C@]1(OCc2nncs2)CCOc2ccc(Cl)cc21

PET-UNK-acd70dee-6
0.535

View
O=C(Nc1cncc2ccccc12)[C@@]1(OCC2CCCS2(=O)=O)CCOc2ccc(Cl)cc21

MIC-UNK-d58dbb53-1
0.535

View
CN(C)C1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-2905de8c-3
0.535

View
C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-e4b030d8-13
0.535

View
C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

BEN-DND-a7517465-4
0.535

View
C[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-8e4737f4-1
0.535

View
CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-10
0.535

View
N#CC1(C(=O)O)CC1CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-50
0.534

View
CC(=O)N1CCN(C(=O)[C@H](C)O[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

KAD-UNI-8a629cb0-9
0.534

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)F

EDG-MED-90036822-63
0.533

View
COCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-11
0.533

View
CO[C@@]1(/C(Cc2cncc3ccccc23)=N\CC(F)(F)F)CCOc2ccc(Cl)cc21

JOH-UNI-6e27fddc-8
0.532

View
CC(O)C(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-37
0.532

View
O=C(Nc1cncc2ccccc12)[C@]1(OCCNCCCO)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-59
0.531

View
O=C(Nc1cncc2ccccc12)[C@]1(OCc2ncco2)CCOc2ccc(Cl)cc21

PET-UNK-acd70dee-2
0.531

View
O=C(Nc1cncc2ccccc12)[C@]1(OCCc2nncs2)CCOc2ccc(Cl)cc21

PET-UNK-83d689b6-4
0.530

View
CN(C)CCNC(=O)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-4c68219f-7
0.530

View
O=C(Nc1cncc2ccccc12)[C@]1(OCC2(COC3CNC3)COC2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-51
0.530

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Discussion:

Contributor: John Spencer, Uni of Sussex - Thu, 08 Apr 2021 23:02:50 +0000