Molecule Details

ED_-GRI-5b13fbe2-7 View Submission
O=C(Nc1cncc2ccccc12)[C@]1(OCc2cn(CC3CNCCO3)nn2)CCOc2ccc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cncc2ccccc12)[C@]1(OCc2cn(CC3CNCCO3)nn2)CCOc2ccc(Cl)cc21
MW: 534.18
Fraction sp3: 0.33
HBA: 9
HBD: 2
Rotatable Bonds: 7
TPSA: 112.42
cLogP: 3.3
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Nc1cncc2ccccc12)[C@]1(OCc2cn(CC3CNC3)nn2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-24
0.805

View
O=C(Nc1cncc2ccccc12)[C@]1(OCc2cn(C[C@@H]3CCCN3)nn2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-37
0.766

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

ED_-GRI-5b13fbe2-26
0.760

View
O=C(Nc1cncc2ccccc12)[C@]1(OCc2cn(C3CNC3)nn2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-32
0.718

View
O=C(Nc1cncc2ccccc12)[C@]1(OCc2cn(C3CCNC3)nn2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-61
0.711

View
O=C(Nc1cncc2ccccc12)[C@]1(OCc2cn(CCN3CCOCC3)nn2)CCOc2ccc(Cl)cc21

EDG-MED-4c68219f-4
0.682

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

EDG-MED-4c68219f-15
0.681

View
N[C@@H]1CC[C@H](n2cc(CO[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)nn2)C1

ED_-GRI-5b13fbe2-64
0.652

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

ED_-GRI-5b13fbe2-20
0.635

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

ED_-GRI-5b13fbe2-21
0.635

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

ED_-GRI-5b13fbe2-22
0.635

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

MIC-UNK-5d22d78d-1
0.630

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

EDG-MED-4c68219f-8
0.624

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

PET-UNK-acd70dee-5
0.620

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

PET-UNK-acd70dee-4
0.618

View
NC(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)Cc1cn(CC2CC2)nn1

ED_-GRI-5b13fbe2-45
0.618

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

MIC-UNK-5d22d78d-3
0.615

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

EDG-MED-4c68219f-6
0.613

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

EDJ-MED-28ec730d-4
0.613

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

ED_-GRI-5b13fbe2-53
0.613

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

ED_-GRI-5b13fbe2-68
0.612

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

EDG-MED-4c68219f-16
0.612

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

EDG-MED-4c68219f-17
0.611

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

PET-UNK-824b5c6a-1
0.610

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

MIC-UNK-5d22d78d-4
0.610

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

ED_-GRI-5b13fbe2-62
0.609

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

PET-UNK-acd70dee-3
0.605

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

ED_-GRI-5b13fbe2-39
0.603

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

ED_-GRI-5b13fbe2-57
0.603

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

PET-UNK-acd70dee-6
0.603

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

PET-UNK-d9de6a0b-1
0.602

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

ED_-GRI-5b13fbe2-72
0.600

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

EDG-MED-4c68219f-10
0.600

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

EDG-MED-4c68219f-12
0.600

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

PET-UNK-3bb57da2-4
0.600

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

RAL-THA-58fba2bc-2
0.600

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

RAL-THA-58fba2bc-4
0.600

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

PET-UNK-acd70dee-2
0.600

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

MIC-UNK-ddc6ad53-1
0.600

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

ED_-GRI-5b13fbe2-51
0.597

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

PET-UNK-824b5c6a-2
0.595

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

PET-UNK-3bb57da2-3
0.595

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

PET-UNK-3bb57da2-2
0.593

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

PET-UNK-acd70dee-1
0.593

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

MIC-UNK-ddc6ad53-3
0.593

View
CN1CCOC(c2nccc(CO[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)n2)C1

ED_-GRI-5b13fbe2-74
0.593

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

PET-UNK-d9de6a0b-2
0.592

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

MIC-UNK-d58dbb53-1
0.591

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

PET-UNK-3bb57da2-1
0.590

View
O=C(Nc1cncc2ccccc12)[C@]1(OCc2n[nH]c(=O)s2)CCOc2ccc(Cl)cc21

CHO-MSK-5891c1ff-7
0.589

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

PET-UNK-83d689b6-2
0.589

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

ED_-GRI-5b13fbe2-69
0.589

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

ED_-GRI-5b13fbe2-71
0.589

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

ED_-GRI-5b13fbe2-70
0.589

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

ED_-GRI-5b13fbe2-52
0.588

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

EDG-MED-4c68219f-18
0.588

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

CHO-MSK-5891c1ff-10
0.587

View
O=C(Nc1cncc2ccccc12)[C@]1(OCCn2cc(C3CCCN3)nn2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-58
0.587

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

ED_-GRI-5b13fbe2-65
0.586

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

ED_-GRI-5b13fbe2-13
0.586

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

ED_-GRI-5b13fbe2-40
0.585

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

ED_-GRI-5b13fbe2-41
0.585

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

CHO-MSK-5891c1ff-1
0.585

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

MIC-UNK-ddc6ad53-2
0.584

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

ED_-GRI-5b13fbe2-17
0.584

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

ED_-GRI-5b13fbe2-16
0.584

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

ED_-GRI-5b13fbe2-18
0.584

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

PET-UNK-49566573-2
0.583

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

CHO-MSK-5891c1ff-8
0.583

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

CHO-MSK-5891c1ff-2
0.581

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

CHO-MSK-5891c1ff-4
0.581

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

PET-UNK-5d7c542f-4
0.581

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

PET-UNK-0cc03aae-5
0.581

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

ED_-GRI-5b13fbe2-36
0.580

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

ED_-GRI-5b13fbe2-49
0.580

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

PET-UNK-5d7c542f-3
0.579

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

MIC-UNK-d58dbb53-3
0.577

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

PET-UNK-83d689b6-1
0.577

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

ED_-GRI-5b13fbe2-42
0.576

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

PET-UNK-4880b143-1
0.576

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

ED_-GRI-5b13fbe2-43
0.576

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

ED_-GRI-5b13fbe2-30
0.576

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

PET-UNK-49566573-1
0.576

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

MIC-UNK-5d22d78d-2
0.576

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

PET-UNK-0cc03aae-1
0.576

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

ED_-GRI-5b13fbe2-29
0.575

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

PET-UNK-0cc03aae-2
0.575

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

PET-UNK-e5587e5d-1
0.571

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

ED_-GRI-5b13fbe2-55
0.571

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

ED_-GRI-5b13fbe2-47
0.571

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

PET-UNK-83d689b6-3
0.570

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

EDG-MED-4c68219f-3
0.567

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

CHO-MSK-5891c1ff-12
0.566

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

ED_-GRI-5b13fbe2-14
0.566

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

PET-UNK-5d7c542f-5
0.566

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

EDJ-MED-28ec730d-5
0.566

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

ED_-GRI-5b13fbe2-25
0.566

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

PET-UNK-824b5c6a-3
0.566

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

ED_-GRI-5b13fbe2-73
0.565

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

ED_-GRI-5b13fbe2-66
0.564

View

Discussion:

Contributor: Ed, Griffen - Mon, 30 Nov 2020 15:33:58 +0000