Molecule Details

CHO-MSK-5891c1ff-9 View Submission
O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NCC(F)F
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NCC(F)F
MW: 475.11
Fraction sp3: 0.26
HBA: 5
HBD: 2
Rotatable Bonds: 7
TPSA: 89.55
cLogP: 3.9
Covalent Warhead: ✗
Covalent Fragment: ✗

Long aliphatic chain

Beta-Fluoro-ethyl-ON

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

EDG-MED-971238d3-1

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

ED_-GRI-5b13fbe2-14
0.794

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

EDG-MED-4c68219f-7
0.786

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

CHO-MSK-5891c1ff-11
0.779

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

EDG-MED-4c68219f-11
0.771

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

RAL-THA-58fba2bc-2
0.765

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

EDG-MED-4c68219f-6
0.765

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

EDG-MED-4c68219f-12
0.765

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

EDG-MED-4c68219f-13
0.757

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

CHO-MSK-5891c1ff-8
0.750

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

ED_-GRI-5b13fbe2-40
0.743

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

ED_-GRI-5b13fbe2-41
0.743

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

PET-UNK-acd70dee-1
0.735

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

MIC-UNK-ddc6ad53-1
0.730

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

EDG-MED-4c68219f-10
0.730

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

PET-UNK-824b5c6a-1
0.727

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

CHO-MSK-5891c1ff-10
0.724

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

ED_-GRI-5b13fbe2-47
0.721

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

MIC-UNK-ddc6ad53-3
0.718

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

PET-UNK-acd70dee-5
0.718

View
O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NCCN1CC2(COC2)C1

EDG-MED-4c68219f-5
0.717

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

RAL-THA-58fba2bc-4
0.713

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

ED_-GRI-5b13fbe2-72
0.713

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

ED_-GRI-5b13fbe2-42
0.712

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

ED_-GRI-5b13fbe2-43
0.712

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

ED_-GRI-5b13fbe2-68
0.709

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

PET-UNK-3bb57da2-3
0.706

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

PET-UNK-824b5c6a-2
0.706

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

PET-UNK-5d7c542f-4
0.702

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

MIC-UNK-5d22d78d-1
0.699

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

PET-UNK-3bb57da2-1
0.699

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

PET-UNK-0cc03aae-1
0.695

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

PET-UNK-4880b143-1
0.695

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

EDG-MED-4c68219f-16
0.692

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

ED_-GRI-5b13fbe2-48
0.692

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

MIC-UNK-ddc6ad53-2
0.689

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

PET-UNK-0cc03aae-5
0.686

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

PET-UNK-3bb57da2-2
0.686

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O=C(Nc1cncc2ccccc12)[C@]1(OCCc2nnco2)CCOc2ccc(Cl)cc21

PET-UNK-83d689b6-3
0.685

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

PET-UNK-acd70dee-4
0.682

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

PET-UNK-5d7c542f-3
0.682

View
O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H]1COCCO1

CHO-MSK-5891c1ff-2
0.682

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

ED_-GRI-5b13fbe2-6
0.681

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

MIC-UNK-5d22d78d-2
0.679

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

ED_-GRI-5b13fbe2-70
0.679

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

MIC-UNK-5d22d78d-3
0.679

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

ED_-GRI-5b13fbe2-30
0.679

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

PET-UNK-d9de6a0b-1
0.679

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

ED_-GRI-5b13fbe2-69
0.679

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

ED_-GRI-5b13fbe2-71
0.679

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

PET-UNK-49566573-1
0.679

View
O=C(Nc1cncc2ccccc12)[C@]1(OCCc2cn[nH]c2)CCOc2ccc(Cl)cc21

CHO-MSK-5891c1ff-12
0.679

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O=C(Nc1cncc2ccccc12)[C@]1(OCCc2cn[nH]c2)CCOc2ccc(Cl)cc21

EDJ-MED-28ec730d-5
0.679

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

PET-UNK-10c83c8b-1
0.676

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

EDG-MED-4c68219f-15
0.676

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

PET-UNK-e5587e5d-1
0.673

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

MIC-UNK-5d22d78d-4
0.673

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

PET-UNK-83d689b6-4
0.673

View
O=C(O)C1CCN(C(=O)CO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

EDG-MED-4c68219f-18
0.673

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

PET-UNK-49566573-2
0.670

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

ED_-GRI-5b13fbe2-51
0.670

View
O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1nnn[nH]1

EDG-MED-4c68219f-2
0.670

View
O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Nc1ccnn1C1CNC1

EDG-MED-4c68219f-9
0.669

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

PET-UNK-d9de6a0b-2
0.667

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

DAR-DIA-e7614d05-1
0.667

View
O=C(Nc1cncc2ccccc12)[C@]1(OCC2(F)CNCC2CO)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-55
0.667

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

DAR-DIA-e7614d05-2
0.667

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

ALP-POS-93b3621f-1
0.667

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

DAR-DIA-e7614d05-3
0.667

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

PET-UNK-acd70dee-3
0.667

View
O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@@H]1CCS(=O)(=O)C1

CHO-MSK-5891c1ff-5
0.664

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

PET-UNK-5d7c542f-5
0.664

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

ED_-GRI-5b13fbe2-25
0.664

View
O=C(Nc1cncc2ccccc12)[C@]1(OCc2ccn[nH]2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-57
0.664

View
O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC(NC2COC2)C1

EDG-MED-4c68219f-3
0.661

View
O=C(Nc1cncc2ccccc12)[C@]1(OCCc2cccnn2)CCOc2ccc(Cl)cc21

PET-UNK-83d689b6-2
0.661

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

PET-UNK-0cc03aae-3
0.661

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

EDJ-MED-28ec730d-4
0.661

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

ED_-GRI-5b13fbe2-53
0.661

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

PET-UNK-0cc03aae-2
0.661

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

ED_-GRI-5b13fbe2-29
0.661

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

ED_-GRI-5b13fbe2-33
0.661

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

ED_-GRI-5b13fbe2-59
0.661

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

PET-UNK-3bb57da2-4
0.661

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

PET-UNK-acd70dee-2
0.661

View
N[C@@H](CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1nnn[nH]1

ED_-GRI-5b13fbe2-5
0.658

View
NC(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1nnn[nH]1

ED_-GRI-5b13fbe2-3
0.658

View
N[C@H](CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1nnn[nH]1

ED_-GRI-5b13fbe2-4
0.658

View
O=C(Nc1cncc2ccccc12)[C@]1(OCc2ncc[nH]2)CCOc2ccc(Cl)cc21

EDG-MED-4c68219f-17
0.658

View
O=C1OCCN1CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

CHO-MSK-5891c1ff-3
0.658

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O=C(Nc1cncc2ccccc12)[C@]1(OCCc2nnn[nH]2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-56
0.655

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

PET-UNK-29afea89-2
0.653

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

EDJ-MED-d08626de-2
0.653

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

EDG-MED-0e5afe9d-3
0.653

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

EDJ-MED-d08626de-1
0.653

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

ED_-GRI-5b13fbe2-19
0.652

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

PET-UNK-bcc8fd08-1
0.650

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

PET-UNK-0cc03aae-4
0.649

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

MIC-UNK-d58dbb53-1
0.649

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

ED_-GRI-5b13fbe2-39
0.649

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

PET-UNK-acd70dee-6
0.649

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Discussion:

Contributor: Chodera Lab, MSKCC - Wed, 02 Dec 2020 03:27:08 +0000