Molecule Details

O=C1N(c2cncc3ccccc23)CCC12CN(CC(F)(F)Cl)Cc1ccc(Cl)cc12
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C1N(c2cncc3ccccc23)CCC12CN(CC(F)(F)Cl)Cc1ccc(Cl)cc12
MW: 461.09
Fraction sp3: 0.3
HBA: 3
HBD: 0
Rotatable Bonds: 3
TPSA: 36.44
cLogP: 5.21
Covalent Warhead:
Covalent Fragment:

Filter1_2_halo_ether

Filter84_nitrogen_mustard

high halogen content (>3)

Alkyl Halide

CNS(=O)(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-40e596c8-1

View

O=C(O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

LUO-POS-e1dab717-19
0.734

View
CNS(=O)(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-40e596c8-1
0.732

View
O=C(CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)C1)NCC(F)(F)F

BRU-THA-ae0174a8-1
0.727

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)C1

LUO-POS-868e8996-11
0.719

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-8bb691af-4
0.719

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)C1

MAT-POS-c7726e07-5
0.719

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@]2(CCN(c3cncc4ccccc34)C2=O)C1

MAT-POS-c7726e07-6
0.719

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@]2(CCN(c3cncc4ccccc34)C2=O)C1

LUO-POS-868e8996-12
0.719

View
CNC(=O)CCN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

ALP-POS-c3a90b22-6
0.707

View
CC(C)(F)CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-6b23330e-6
0.706

View
C=C(CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)C1)C(=O)NC

MIK-ENA-1494235a-1
0.693

View
C=C(CN1Cc2ccc(Cl)cc2[C@]2(CCN(c3cncc4ccccc34)C2=O)C1)C(=O)NC

MIK-ENA-4ed700b1-1
0.693

View
C=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)C(=O)NC

MIK-ENA-4a1c9a78-1
0.693

View
O=C1N(c2cncc3ccccc23)CCC12CN(Cc1nncs1)Cc1ccc(Cl)cc12

PET-UNK-7e9559de-4
0.686

View
O=C1N(c2cncc3ccccc23)CCC12CN(Cc1nncs1)Cc1ccc(Cl)cc12

MAT-POS-96396902-1
0.686

View
CC(C)(C)CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-6b23330e-2
0.686

View
CC(C)(N)CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-6b23330e-7
0.686

View
O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1(F)CC1

MAT-POS-e75f6e44-2
0.686

View
O=C1N(c2cncc3ccccc23)CC[C@]12CN(Cc1nncs1)Cc1ccc(Cl)cc12

PET-UNK-7e9559de-1
0.686

View
CC1(NC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MAT-POS-69786b79-3
0.683

View
CC(C)(O)CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-6b23330e-4
0.680

View
O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CC1

ALP-POS-ecbed2ba-12
0.676

View
N#CCNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

ALP-POS-ecbed2ba-14
0.676

View
O=C(CN1Cc2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CC1

MAT-POS-566864e2-1
0.676

View
O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1(O)CC1

MAT-POS-e75f6e44-1
0.676

View
O=C(CN1Cc2ccc(Cl)cc2[C@]2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CC1

MAT-POS-566864e2-2
0.676

View
NC1(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MAT-POS-e75f6e44-5
0.676

View
O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NC1CC1

MAT-POS-69786b79-2
0.676

View
O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1(F)CCC1

MAT-POS-e75f6e44-15
0.673

View
CC(C)CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-6b23330e-1
0.670

View
CC1(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

EDJ-MED-6b23330e-5
0.670

View
CC1(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MAT-POS-e75f6e44-4
0.670

View
N#CC1(CS(=O)(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

ALP-POS-c3a90b22-7
0.670

View
NCC1(NC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MAT-POS-e75f6e44-3
0.670

View
O=C1N(c2cncc3ccccc23)CCC12CN(CS(=O)(=O)NCC1CC1)Cc1ccc(Cl)cc12

EDJ-MED-40e596c8-2
0.663

View
CN(C)C1(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MAT-POS-e75f6e44-7
0.663

View
O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1(O)CCC1

MAT-POS-e75f6e44-17
0.663

View
O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CC(F)C1

MAT-POS-e75f6e44-18
0.660

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-7587a9ee-3
0.660

View
N#CC1(NC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MAT-POS-69786b79-4
0.657

View
CNC1(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MAT-POS-e75f6e44-6
0.657

View
O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1(CO)CC1

MAT-POS-e75f6e44-12
0.657

View
O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CCC1

MAT-POS-e75f6e44-13
0.657

View
CC1(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCC1

MAT-POS-e75f6e44-19
0.657

View
C[C@H](NC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)C1CC1

MAT-POS-e75f6e44-8
0.654

View
C[C@@H](NC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)C1CC1

MAT-POS-e75f6e44-9
0.654

View
O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CC(F)(F)C1

MAT-POS-e75f6e44-21
0.654

View
O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1COC1

MAT-POS-e75f6e44-14
0.651

View
O=C(NCCN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)C1CC1

EDJ-MED-40e596c8-3
0.651

View
COC1(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

EDJ-MED-33064c06-16
0.651

View
COC1(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MAT-POS-e75f6e44-10
0.651

View
N#CC1(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MAT-POS-e75f6e44-11
0.651

View
C=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)C(=O)NCC1CC1

MIK-ENA-9eb8d9fb-1
0.648

View
CC(C)(C#N)CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-6b23330e-3
0.648

View
O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)CC1(C(F)(F)F)CC1)Cc1ccc(Cl)cc12

EDJ-MED-5cd3920d-6
0.648

View
O=C1N(c2cncc3ccccc23)CC[C@@]12CN(S(=O)(=O)CC1(C(F)(F)F)CC1)Cc1ccc(Cl)cc12

VLA-UNK-61877630-10
0.648

View
O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)N1CCC1)Cc1ccc(Cl)cc12

ALP-POS-ecbed2ba-20
0.646

View
O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CS(=O)(=O)C1

MAT-POS-e75f6e44-20
0.645

View
CC(C)(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-3707c4bc-2
0.641

View
CCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

ALP-POS-ecbed2ba-18
0.641

View
CNS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

LUO-POS-ed2cfb03-2
0.640

View
CN1CC(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)C1

MAT-POS-e75f6e44-16
0.639

View
N#CCCS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-accc2c4d-1
0.629

View
COC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)C1

ALP-POS-ecbed2ba-10
0.629

View
O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)CC1COC1)Cc1ccc(Cl)cc12

EDJ-MED-4138fde9-8
0.629

View
O=C1N(c2cncc3ccccc23)CC[C@]12CN(S(=O)(=O)CC1(Cl)CC1)Cc1ccc(Cl)cc12

PET-UNK-94036022-3
0.625

View
O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)CC1(Cl)CC1)Cc1ccc(Cl)cc12

PET-UNK-94036022-10
0.625

View
N#CCS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-accc2c4d-3
0.625

View
CC(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-3707c4bc-1
0.625

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

ALP-POS-ecbed2ba-3
0.625

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCCN(c3cncc4ccccc34)C2=O)C1

ALP-POS-133e7cd9-1
0.621

View
O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)CC1CS(=O)(=O)C1)Cc1ccc(Cl)cc12

ALP-POS-ecbed2ba-5
0.617

View
O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)CC1(C(F)F)CC1)Cc1ccc(Cl)cc12

EDJ-MED-5cd3920d-5
0.617

View
CN1CCN(S(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

LUO-POS-ed2cfb03-1
0.615

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MAT-POS-69786b79-1
0.615

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MAT-POS-576f7758-1
0.615

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3[C@@]3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MAT-POS-566864e2-3
0.615

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3[C@]3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MAT-POS-566864e2-4
0.615

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

LUO-POS-e1dab717-1
0.615

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

ALP-POS-ecbed2ba-7
0.615

View
C#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

PET-UNK-94036022-9
0.613

View
C#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

PET-UNK-94036022-2
0.613

View
O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)CC1CC(O)C1)Cc1ccc(Cl)cc12

EDJ-MED-4138fde9-9
0.611

View
CC(C)(C#N)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

ALP-POS-ecbed2ba-13
0.611

View
N#CC1(S(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

EDJ-MED-accc2c4d-4
0.610

View
N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)C1

ALP-POS-ecbed2ba-9
0.607

View
CN(CCO)S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

ALP-POS-ecbed2ba-19
0.607

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MIK-ENA-5d9157e9-1
0.607

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@]3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MIK-ENA-5d9157e9-2
0.607

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

ALP-POS-ecbed2ba-4
0.607

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

EDJ-MED-8bb691af-6
0.607

View
Cn1nccc1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-cc48ee33-3
0.604

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCC1

ALP-POS-c3a90b22-2
0.604

View
COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

ALP-POS-ecbed2ba-6
0.602

View
CN(CC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

ALP-POS-ecbed2ba-17
0.602

View
Cc1cc(C(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)n(C)n1

EDJ-MED-cc48ee33-5
0.602

View
O=C1N(c2cncc3ccccc23)CCC12CN(C1(C(=O)NCC3CC3)CC1)Cc1ccc(Cl)cc12

EDJ-MED-59d5ca70-2
0.600

View
CN(CCC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

ALP-POS-ecbed2ba-16
0.600

View
Cc1cnn(C)c1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-cc48ee33-4
0.598

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-7587a9ee-2
0.598

View

Discussion: