Molecule Details

KAD-UNI-8a629cb0-30 View Submission
C[C@@H](O[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(=O)N1CCC[C@H](C(N)=O)C1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
C[C@@H](O[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(=O)N1CCC[C@H](C(N)=O)C1
MW: 536.18
Fraction sp3: 0.36
HBA: 6
HBD: 2
Rotatable Bonds: 6
TPSA: 123.85
cLogP: 3.63
Covalent Warhead: ✗
Covalent Fragment: ✗

Long aliphatic chain

C[C@H](O[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(=O)N1CCC(C(N)=O)CC1

KAD-UNI-8a629cb0-20
0.807

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

KAD-UNI-8a629cb0-9
0.739

View
NC(=O)[C@H]1CCCN(C(=O)CO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1

CHO-MSK-5891c1ff-4
0.694

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

PET-UNK-10c83c8b-1
0.637

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

ED_-GRI-5b13fbe2-68
0.597

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

PET-UNK-49566573-2
0.593

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

EDJ-MED-d08626de-2
0.588

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

EDJ-MED-d08626de-1
0.588

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

PET-UNK-29afea89-2
0.588

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

EDG-MED-0e5afe9d-3
0.588

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

PET-UNK-824b5c6a-1
0.581

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

PET-UNK-824b5c6a-3
0.576

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

EDG-MED-4c68219f-18
0.574

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

CHO-MSK-5891c1ff-10
0.573

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

EDG-MED-4c68219f-6
0.571

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

PET-UNK-3bb57da2-3
0.567

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

MIC-UNK-5d22d78d-1
0.562

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

ED_-GRI-5b13fbe2-69
0.561

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

ED_-GRI-5b13fbe2-70
0.561

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

ED_-GRI-5b13fbe2-71
0.561

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

ED_-GRI-5b13fbe2-48
0.560

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

DAR-DIA-e7614d05-2
0.559

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

ALP-POS-93b3621f-1
0.559

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

DAR-DIA-e7614d05-3
0.559

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

DAR-DIA-e7614d05-1
0.559

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

PET-UNK-bcc8fd08-1
0.559

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

EDG-MED-4c68219f-10
0.558

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

ED_-GRI-5b13fbe2-40
0.557

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

ED_-GRI-5b13fbe2-41
0.557

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

MIC-UNK-5d22d78d-4
0.556

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

PET-UNK-824b5c6a-2
0.554

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

EDJ-MED-28ec730d-3
0.553

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

PET-UNK-3bb57da2-2
0.553

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

PET-UNK-5d7c542f-4
0.553

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

PET-UNK-3bb57da2-1
0.549

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

ED_-GRI-5b13fbe2-43
0.548

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

MIC-UNK-5d22d78d-2
0.548

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

ED_-GRI-5b13fbe2-42
0.548

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

PET-UNK-0cc03aae-1
0.548

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

PET-UNK-3bb57da2-4
0.548

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

ED_-GRI-5b13fbe2-72
0.545

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

EDG-MED-4c68219f-12
0.545

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

MIC-UNK-ddc6ad53-1
0.545

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

RAL-THA-58fba2bc-4
0.545

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

RAL-THA-58fba2bc-2
0.545

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

EDG-MED-4c68219f-16
0.545

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

ED_-GRI-5b13fbe2-11
0.542

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

EDG-MED-4c68219f-3
0.541

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

PET-UNK-acd70dee-1
0.540

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

PET-UNK-0cc03aae-5
0.540

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

MIC-UNK-d58dbb53-1
0.539

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

ED_-GRI-5b13fbe2-39
0.539

View
N[C@H](CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cn(CC2CC2)nn1

ED_-GRI-5b13fbe2-17
0.536

View
N[C@@H](CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cn(CC2CC2)nn1

ED_-GRI-5b13fbe2-18
0.536

View
NC(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cn(CC2CC2)nn1

ED_-GRI-5b13fbe2-16
0.536

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

MIC-UNK-5d22d78d-3
0.536

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

PET-UNK-49566573-1
0.536

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

PET-UNK-d9de6a0b-1
0.536

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

PET-UNK-4880b143-1
0.536

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

ED_-GRI-5b13fbe2-29
0.535

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

ED_-GRI-5b13fbe2-33
0.535

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

PET-UNK-0cc03aae-3
0.535

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

CHO-MSK-5891c1ff-3
0.535

View
O=C(O)C1CCN(CCO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C(=O)C1

ED_-GRI-5b13fbe2-46
0.533

View
NC(CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cn(CC2CC2)nn1

ED_-GRI-5b13fbe2-36
0.532

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

ED_-GRI-5b13fbe2-47
0.532

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

MIC-UNK-ddc6ad53-2
0.532

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

PET-UNK-e5587e5d-1
0.532

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

CHO-MSK-5891c1ff-8
0.531

View
O=C(Nc1cncc2ccccc12)[C@@]1(OC2CCS(=O)(=O)C2)CCOc2ccc(Cl)cc21

MIC-UNK-d58dbb53-2
0.531

View
CC(N)(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cn(CC2CC2)nn1

ED_-GRI-5b13fbe2-52
0.529

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

PET-UNK-acd70dee-5
0.528

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

MIC-UNK-ddc6ad53-3
0.528

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

PET-UNK-d9de6a0b-2
0.528

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

PET-UNK-acd70dee-4
0.528

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

PET-UNK-5d7c542f-3
0.528

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

PET-UNK-acd70dee-3
0.528

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

ED_-GRI-5b13fbe2-30
0.524

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

ED_-GRI-5b13fbe2-59
0.523

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

EDJ-MED-28ec730d-4
0.523

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

ED_-GRI-5b13fbe2-53
0.523

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

PET-UNK-0cc03aae-2
0.523

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

EDG-MED-4c68219f-17
0.523

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

CHO-MSK-5891c1ff-9
0.523

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

EDG-MED-4c68219f-7
0.523

View
O=C(Nc1cncc2ccccc12)[C@]1(OC[C@@H]2C[C@@H](CO)CO2)CCOc2ccc(Cl)cc21

CHO-MSK-5891c1ff-1
0.523

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

ED_-GRI-5b13fbe2-6
0.522

View
NCc1nnn(CCO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c1C(F)F

ED_-GRI-5b13fbe2-28
0.522

View
NCC(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cn(CC2CC2)nn1

ED_-GRI-5b13fbe2-49
0.521

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

MAR-UCB-6ab2ec87-3
0.521

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

PET-UNK-83d689b6-3
0.519

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

CHO-MSK-5891c1ff-2
0.519

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

CHO-MSK-5891c1ff-5
0.519

View
NC1CC(Cn2cc(CO[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)nn2)C1

ED_-GRI-5b13fbe2-26
0.518

View
CC(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)CN1OCC(N)C1=O

EDG-MED-4c68219f-1
0.518

View
CN1CCOC(c2ncc(CO[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cn2)C1

ED_-GRI-5b13fbe2-66
0.518

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

EDG-MED-4c68219f-14
0.515

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

PET-UNK-acd70dee-6
0.515

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

PET-UNK-0cc03aae-4
0.515

View
O=C(Nc1cncc2ccccc12)[C@@]1(OCC2CCS(=O)(=O)C2)CCOc2ccc(Cl)cc21

MIC-UNK-d58dbb53-3
0.515

View

Discussion:

Contributor: Kadi Saar, University of Cambridge - Mon, 21 Dec 2020 01:32:05 +0000