Molecule Details

PET-UNK-0cc03aae-1 View Submission
CC(=O)NCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CC(=O)NCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21
MW: 439.13
Fraction sp3: 0.26
HBA: 5
HBD: 2
Rotatable Bonds: 6
TPSA: 89.55
cLogP: 3.66
Covalent Warhead: ✗
Covalent Fragment: ✗

Aliphatic long chain

Long aliphatic chain

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

ED_-GRI-5b13fbe2-72

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

EDG-MED-4c68219f-10

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

EDG-MED-4c68219f-16

View

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

EDG-MED-4c68219f-16
0.848

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

PET-UNK-3bb57da2-3
0.846

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

PET-UNK-824b5c6a-2
0.826

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

ED_-GRI-5b13fbe2-33
0.823

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

PET-UNK-e5587e5d-1
0.821

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

RAL-THA-58fba2bc-4
0.815

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

ED_-GRI-5b13fbe2-72
0.815

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

EDG-MED-4c68219f-10
0.815

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

PET-UNK-824b5c6a-1
0.813

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

ED_-GRI-5b13fbe2-30
0.811

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

PET-UNK-49566573-1
0.811

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

ED_-GRI-5b13fbe2-48
0.804

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

PET-UNK-0cc03aae-3
0.804

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

PET-UNK-5d7c542f-3
0.794

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

PET-UNK-4880b143-1
0.792

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

ED_-GRI-5b13fbe2-25
0.788

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

ED_-GRI-5b13fbe2-29
0.786

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

ED_-GRI-5b13fbe2-59
0.786

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

PET-UNK-0cc03aae-2
0.786

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

PET-UNK-3bb57da2-4
0.786

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

MIC-UNK-ddc6ad53-2
0.784

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

PET-UNK-5d7c542f-4
0.781

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

PET-UNK-0cc03aae-5
0.781

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

MIC-UNK-ddc6ad53-3
0.781

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

EDG-MED-4c68219f-6
0.777

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

PET-UNK-acd70dee-1
0.763

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

PET-UNK-3bb57da2-2
0.763

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

MIC-UNK-5d22d78d-1
0.760

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

PET-UNK-3bb57da2-1
0.760

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

PET-UNK-49566573-2
0.760

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

EDG-MED-4c68219f-12
0.758

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

MIC-UNK-ddc6ad53-1
0.758

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

RAL-THA-58fba2bc-2
0.758

View
O=C(Nc1cncc2ccccc12)[C@]1(OCCOCCOC2CNC2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-62
0.757

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

MIC-UNK-5d22d78d-2
0.755

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

ED_-GRI-5b13fbe2-19
0.755

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

ED_-GRI-5b13fbe2-68
0.753

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

PET-UNK-0cc03aae-4
0.752

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

ED_-GRI-5b13fbe2-8
0.745

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

PET-UNK-83d689b6-3
0.743

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

MIC-UNK-5d22d78d-3
0.737

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

PET-UNK-5d7c542f-5
0.735

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

CHO-MSK-5891c1ff-12
0.735

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

EDJ-MED-28ec730d-5
0.735

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

ED_-GRI-5b13fbe2-40
0.735

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

ED_-GRI-5b13fbe2-41
0.735

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

ED_-GRI-5b13fbe2-15
0.733

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

EDG-MED-4c68219f-7
0.728

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

CHO-MSK-5891c1ff-3
0.728

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

PET-UNK-83d689b6-4
0.728

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

PET-UNK-acd70dee-5
0.727

View
O=C(O)c1cc(CNCCO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)on1

ED_-GRI-5b13fbe2-1
0.726

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

PET-UNK-acd70dee-3
0.723

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

ED_-GRI-5b13fbe2-43
0.720

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

ED_-GRI-5b13fbe2-42
0.720

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

ED_-GRI-5b13fbe2-69
0.720

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

ED_-GRI-5b13fbe2-71
0.720

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

ED_-GRI-5b13fbe2-70
0.720

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

PET-UNK-d9de6a0b-1
0.720

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

CHO-MSK-5891c1ff-10
0.716

View
O=C(Nc1cncc2ccccc12)[C@]1(OCCn2ccnn2)CCOc2ccc(Cl)cc21

PET-UNK-83d689b6-1
0.714

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

PET-UNK-83d689b6-2
0.714

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

ED_-GRI-5b13fbe2-47
0.713

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

MIC-UNK-5d22d78d-4
0.713

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

EDJ-MED-d08626de-1
0.713

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

PET-UNK-29afea89-2
0.713

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

EDG-MED-0e5afe9d-3
0.713

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

EDJ-MED-d08626de-2
0.713

View
O=C1COCCN1CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

CHO-MSK-5891c1ff-6
0.710

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

ED_-GRI-5b13fbe2-56
0.708

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

PET-UNK-acd70dee-4
0.706

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

PET-UNK-d9de6a0b-2
0.706

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

ED_-GRI-5b13fbe2-34
0.704

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

ED_-GRI-5b13fbe2-14
0.702

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

PET-UNK-acd70dee-6
0.702

View
NC(=O)CN1CCN(CCO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ED_-GRI-5b13fbe2-11
0.701

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

EDG-MED-4c68219f-15
0.699

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

EDJ-MED-28ec730d-4
0.699

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

PET-UNK-acd70dee-2
0.699

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

ED_-GRI-5b13fbe2-53
0.699

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

CHO-MSK-5891c1ff-9
0.695

View
O=C(Nc1cncc2ccccc12)[C@]1(OCCN(CCO)CCOCCO)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-12
0.694

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

CHO-MSK-5891c1ff-8
0.692

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

ED_-GRI-5b13fbe2-51
0.692

View
O=C(Nc1cncc2ccccc12)[C@]1(OCCOCCN2CCNCC2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-65
0.691

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

CHO-MSK-5891c1ff-11
0.689

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

ED_-GRI-5b13fbe2-39
0.686

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

ED_-GRI-5b13fbe2-57
0.686

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

MIC-UNK-d58dbb53-1
0.686

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

EDG-MED-4c68219f-13
0.685

View
O=C1CN(CCO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCN1

ED_-GRI-5b13fbe2-31
0.685

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

EDG-MED-4c68219f-11
0.682

View
O=C(Nc1cncc2ccccc12)[C@]1(OCC2(c3nnn[nH]3)CC2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-73
0.682

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

EDG-MED-4c68219f-17
0.679

View
O=C(Nc1cncc2ccccc12)[C@]1(OC[C@@H]2CN[C@@H](CO)CN2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-13
0.679

View
O=C(Nc1cncc2ccccc12)[C@]1(OCc2nnn[nH]2)CCOc2ccc(Cl)cc21

EDG-MED-4c68219f-8
0.679

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

PET-UNK-824b5c6a-3
0.677

View
O=C(Nc1cncc2ccccc12)[C@]1(OC[C@H]2CNC[C@H](CO)O2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-20
0.676

View
O=C(Nc1cncc2ccccc12)[C@]1(OC[C@@H]2CNC[C@H](CO)O2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-21
0.676

View
O=C(Nc1cncc2ccccc12)[C@]1(OC[C@@H]2CNC[C@@H](CO)O2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-22
0.676

View

Discussion:

Contributor: Peter Kenny - Tue, 20 Apr 2021 22:19:49 +0000