Molecule Details

EDJ-MED-d203f206-37 View Submission
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC[S+]([O-])CC1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC[S+]([O-])CC1
MW: 497.12
Fraction sp3: 0.32
HBA: 5
HBD: 1
Rotatable Bonds: 4
TPSA: 94.59
cLogP: 3.53
Covalent Warhead: ✗
Covalent Fragment: ✗

charged oxygen or sulfur atoms

Cations

Filter22_sulfonium_salt

quaternary

Tri_Pentavalent_S

CS(=O)(=O)CC1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-POS-67d5babe-4
0.741

View
CN(C1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1)S(C)(=O)=O

ALP-UNI-8e43a71e-9
0.739

View
CN(C1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1)S(C)(=O)=O

KAD-UNI-80f122c8-5
0.739

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(CCCO)CC1

ALP-UNI-8e43a71e-8
0.739

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(CCCO)CC1

ALP-UNI-3496895b-8
0.739

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

ALP-UNI-76695c4f-8
0.739

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

ALP-UNI-3496895b-9
0.739

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

KAD-UNI-8a629cb0-17
0.739

View
CN(CCO)C1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

EDG-MED-ba1ac7b9-28
0.732

View
CCC(CO)N1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

EDG-MED-ba1ac7b9-5
0.732

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

KAD-UNI-8a629cb0-8
0.732

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

ALP-UNI-76695c4f-5
0.732

View
N#C[C@@H]1CN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCO1

EDJ-MED-d203f206-25
0.732

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(CC(F)(F)CO)CC1

KAD-UNI-8a629cb0-21
0.726

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

ALP-POS-2da19ca7-1
0.726

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

ALP-POS-5bb456a5-10
0.726

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(C2CCOCC2)CC1

EDG-MED-ba1ac7b9-32
0.726

View
CCNC(=O)CN1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-POS-5bb456a5-9
0.726

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCCC2(C1)[C@@H](O)C[C@H]2O

EDJ-MED-d203f206-10
0.726

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(CC(F)(F)CO)CC1

ALP-UNI-76695c4f-9
0.726

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(CC(F)(F)CO)CC1

ALP-UNI-3496895b-10
0.726

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

KAD-UNI-8a629cb0-33
0.726

View
N#CCCN1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-UNI-3496895b-7
0.726

View
N#CCCN1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-UNI-8e43a71e-7
0.726

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(CC(F)(F)CO)CC1

ALP-UNI-8e43a71e-10
0.726

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@@](O)(CO)C1

EDJ-MED-d203f206-9
0.723

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(C2CCCOC2)CC1

EDG-MED-ba1ac7b9-31
0.722

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@H](O)C1

EDJ-MED-d203f206-43
0.721

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@@H](O)C1

EDJ-MED-d203f206-26
0.721

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

MAT-POS-45b13633-4
0.720

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

EDG-MED-971238d3-10
0.720

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

RAL-THA-58fba2bc-1
0.720

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC(c2nn[nH]n2)CC1

ALP-POS-2da19ca7-5
0.719

View
O=C(C[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC(c2nn[nH]n2)CC1

ALP-POS-5bb456a5-6
0.719

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC(c2nn[nH]n2)CC1

ALP-POS-5bb456a5-5
0.719

View
CC12CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)CC1(C)C(=O)NC2=O

ALP-UNI-76695c4f-10
0.718

View
C[C@@]12CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C[C@@]1(C)C(=O)NC2=O

KAD-UNI-8a629cb0-31
0.718

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC1CO

EDG-MED-ba1ac7b9-2
0.716

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(C2CCOC2)CC1

ALP-POS-5bb456a5-7
0.713

View
O=C(C[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(C2CCOC2)CC1

ALP-POS-5bb456a5-8
0.713

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(C2CCOC2)CC1

ALP-POS-2da19ca7-2
0.713

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(C2CCOC2)CC1

EDG-MED-ba1ac7b9-33
0.713

View
CC1OCCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-7
0.709

View
NC(=O)C1CCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-1
0.709

View
Cn1nnnc1C1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-UNI-76695c4f-2
0.707

View
Cn1nnnc1C1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-POS-2da19ca7-4
0.707

View
Cn1nnnc1C1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

KAD-UNI-8a629cb0-5
0.707

View
CCN1CCN(C2CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)CC1

ALP-UNI-76695c4f-7
0.704

View
CCN1CCN(C2CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)CC1

ALP-UNI-3496895b-6
0.704

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC(N2CCC(O)C2)C1

EDG-MED-ba1ac7b9-4
0.704

View
CCN1CCN(C2CN(C(=O)CC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)CC1

KAD-UNI-80f122c8-4
0.704

View
CCN1CCN(C2CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)CC1

KAD-UNI-8a629cb0-15
0.704

View
CCN1CCN(C2CN(C(=O)CC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)CC1

ALP-UNI-8e43a71e-6
0.704

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

EDJ-MED-d203f206-39
0.702

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

MAT-POS-f9802937-5
0.699

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

MAT-POS-f9802937-6
0.699

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

MAT-POS-5d65ec79-2
0.699

View
N#C[C@@]1(C(N)=O)CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1

EDJ-MED-d203f206-36
0.696

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

EDJ-MED-d203f206-40
0.696

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

MAT-POS-5d65ec79-1
0.692

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

MAT-POS-f9802937-3
0.692

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

MAT-POS-45b13633-5
0.692

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

MAT-POS-f9802937-4
0.692

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@@H]1CO

EDJ-MED-d203f206-41
0.690

View
CN1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1C#N

EDG-MED-ba1ac7b9-14
0.690

View
CC1CN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCN1CCO

EDG-MED-ba1ac7b9-25
0.690

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC(Cc2nn[nH]n2)CC1

ALP-UNI-8e43a71e-11
0.689

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC(Cc2nn[nH]n2)CC1

ALP-UNI-3496895b-11
0.689

View
CS(=O)(=O)CC1CCCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1

ALP-POS-67d5babe-3
0.681

View
O=C(Nc1cncc2ccccc12)C1(CN2CC2)CCOc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-13
0.680

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCOC[C@@H]1CO

EDJ-MED-d203f206-38
0.678

View
CC1CN(C)CCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-15
0.678

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCOCC1CC(F)F

EDG-MED-ba1ac7b9-20
0.678

View
NC(=O)[C@H]1CCCN1C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-d203f206-22
0.675

View
NC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-8a629cb0-42
0.673

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1[C@H](CO)CCC[C@@H]1CO

EDJ-MED-d203f206-19
0.673

View
CN1C[C@@H]2C[C@H]1CN2C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-13
0.673

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC[C@H]2CS(=O)(=O)C[C@@H]2C1

KAD-UNI-8a629cb0-7
0.672

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

EDJ-MED-d203f206-27
0.672

View
O=C1NC(=O)[C@@H]2CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)CC[C@H]12

EDJ-MED-d203f206-35
0.672

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC2CS(=O)(=O)CC2C1

ALP-UNI-76695c4f-4
0.672

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC2CS(=O)(=O)CC2C1

KAD-UNI-80f122c8-3
0.672

View
O=C(Nc1cncc2ccccc12)C1(CN2CCCC2)CCOc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-3
0.670

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@H]1[C@@H](O)CO

EDJ-MED-d203f206-15
0.667

View
O=C(Nc1cncc2ccccc12)C1(CN2CCC2)CCOc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-4
0.667

View
Cn1nnnc1C1=CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-POS-2da19ca7-6
0.664

View
Cn1nnnc1C1=CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-POS-5bb456a5-3
0.664

View
Cn1nnnc1C1=CCN(C(=O)C[C@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-POS-5bb456a5-4
0.664

View
NC(=O)[C@H]1CCCCN1C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-d203f206-30
0.664

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC(=O)N2CCOC[C@H]2C1

EDJ-MED-d203f206-32
0.661

View
CC(=O)N1CC2CC1CN2C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-8e43a71e-3
0.661

View
CC(=O)N1CC2CC1CN2C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-3496895b-3
0.661

View
CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-8a629cb0-10
0.661

View
CC(=O)N1CC2CC1CN2C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-76695c4f-6
0.661

View
CC(=O)N1CC2CC1CN2C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-80f122c8-2
0.661

View
CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-45b13633-2
0.660

View
CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-2
0.660

View
NC(=O)C[C@H]1CCCN1C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-d203f206-8
0.658

View
O=C(Nc1cncc2ccccc12)C1(CN2CCCCC2)CCOc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-11
0.657

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

MAT-POS-9db1e783-2
0.657

View

Discussion:

Contributor: Ed J Griffen, MedChemica Ltd - Tue, 19 Jan 2021 13:58:45 +0000