Molecule Details

LUO-POS-e1dab717-1 View Submission
CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1
Duplicate 3-aminopyridine-like Assayed Check Availability on Manifold
Molecular Properties
SMILES:
CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1
MW: 460.17
Fraction sp3: 0.35
HBA: 4
HBD: 1
Rotatable Bonds: 3
TPSA: 65.54
cLogP: 3.66
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 0.0732194580968388
Order Status
Ordered: 2021-11-12
Synthesis Location: enamine
Shipped: 2021-12-29

CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-976a33d5-1

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

MIK-ENA-5d9157e9-1

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

ALP-POS-ecbed2ba-7

View

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

MAT-POS-566864e2-3
1.000

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

LUO-POS-e1dab717-1
1.000

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

MAT-POS-69786b79-1
1.000

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

ALP-POS-ecbed2ba-7
1.000

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

MAT-POS-576f7758-1
1.000

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

ALP-POS-c3a90b22-2
0.933

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCOCC1

ALP-POS-c3a90b22-10
0.875

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)COC1

ALP-POS-c3a90b22-4
0.863

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

LUO-POS-e1dab717-13
0.842

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

EDJ-MED-59d5ca70-2
0.800

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(Cl)cc45)C3=O)C2)CC1

LUO-POS-e1dab717-3
0.792

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OC)cc45)C3=O)C2)CC1

LUO-POS-e1dab717-5
0.738

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cc(S(C)(=O)=O)ccc45)C3=O)C2)CC1

LUO-POS-e1dab717-9
0.731

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

MAT-POS-c7726e07-5
0.724

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

LUO-POS-868e8996-11
0.724

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

EDJ-MED-8bb691af-4
0.724

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

LUO-POS-868e8996-12
0.724

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

MAT-POS-c7726e07-6
0.724

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCN(C)C)cc45)C3=O)C2)CC1

LUO-POS-e1dab717-7
0.696

View
CNCCOc1ccc2cncc(N3CCC4(CN(C5(C(=O)NC)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

EDJ-MED-4138fde9-3
0.685

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

LUO-POS-ed2cfb03-2
0.680

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

ALP-POS-c3a90b22-6
0.680

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

MIK-ENA-4a1c9a78-1
0.667

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

EDJ-MED-7587a9ee-3
0.667

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

MIK-ENA-1494235a-1
0.667

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

MIK-ENA-4ed700b1-1
0.667

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

LUO-POS-e1dab717-19
0.653

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

MAT-POS-e75f6e44-4
0.645

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

EDJ-MED-6b23330e-5
0.645

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3S2(=O)=O)CC1

EDJ-MED-976a33d5-3
0.642

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

MAT-POS-69786b79-3
0.642

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

EDJ-MED-6b23330e-4
0.639

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

EDJ-MED-40e596c8-1
0.638

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

ALP-POS-ecbed2ba-20
0.637

View
CNC(=O)C1(N2C[C@]3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

MAT-POS-e48723dc-1
0.636

View
CNC(=O)C1(N2C[C@@]3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

MAT-POS-e48723dc-2
0.636

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

ALP-POS-ecbed2ba-14
0.636

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

MAT-POS-69786b79-2
0.636

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

MAT-POS-576f7758-2
0.636

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-976a33d5-1
0.636

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

LUO-POS-e1dab717-2
0.636

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

MAT-POS-e75f6e44-19
0.633

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

MAT-POS-e75f6e44-6
0.633

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5c4CCCC5)C3=O)C2)CC1

EDJ-MED-d4864bdc-1
0.632

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

ALP-POS-ecbed2ba-3
0.632

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

EDJ-MED-6b23330e-7
0.630

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

EDJ-MED-6b23330e-1
0.630

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

EDJ-MED-6b23330e-2
0.630

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

ALP-POS-133e7cd9-1
0.629

View
CNC(=O)C1(N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCNCC(F)(F)F)cc45)C3=O)C2)CC1

EDJ-MED-4138fde9-4
0.628

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

EDJ-MED-cc48ee33-3
0.626

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

EDJ-MED-cc48ee33-5
0.624

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

MAT-POS-e75f6e44-7
0.624

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

LUO-POS-ed2cfb03-1
0.623

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

EDJ-MED-cc48ee33-4
0.620

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

MAT-POS-566864e2-2
0.620

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

MAT-POS-e75f6e44-1
0.620

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

MAT-POS-e75f6e44-5
0.620

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

MAT-POS-566864e2-1
0.620

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

BRU-THA-ae0174a8-1
0.620

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

ALP-POS-ecbed2ba-12
0.620

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

EDJ-MED-6b23330e-6
0.618

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

PET-UNK-94036022-3
0.617

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

PET-UNK-94036022-10
0.617

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

EDJ-MED-3707c4bc-1
0.617

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

EDJ-MED-3707c4bc-2
0.617

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

ALP-POS-ecbed2ba-18
0.617

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

MAT-POS-e75f6e44-9
0.616

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

MAT-POS-e75f6e44-8
0.616

View
O=C1N(c2cncc3ccccc23)CCC12CN(CC(F)(F)Cl)Cc1ccc(Cl)cc12

VLA-UNK-3bd6fc51-1
0.615

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

MAT-POS-e75f6e44-3
0.615

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

MAT-POS-e75f6e44-2
0.615

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

ALP-POS-ecbed2ba-19
0.615

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

MAT-POS-e75f6e44-10
0.613

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

EDJ-MED-33064c06-16
0.613

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

EDJ-MED-40e596c8-3
0.613

View
CNC(=O)CN1C[C@@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

MIK-ENA-794411b8-1
0.610

View
CNC(=O)CN1C[C@@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

LUO-POS-9931618f-2
0.610

View
CNC(=O)CN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

MIK-ENA-37e0b697-1
0.610

View
CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-8bb691af-8
0.610

View
CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-14142a25-10
0.610

View
CNC(=O)CN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

LUO-POS-9931618f-1
0.610

View
CNC(=O)CN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-14142a25-1
0.610

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3S2(=O)=O)CCC1

EDJ-MED-98c0a822-1
0.609

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CCC1

ALP-POS-c3a90b22-1
0.609

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CCC1

EDJ-MED-98c0a822-3
0.609

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

MAT-POS-e75f6e44-17
0.609

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

ALP-POS-ecbed2ba-6
0.609

View
CC(C)n1nccc1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

MAT-POS-be048f2c-6
0.607

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

PET-UNK-94036022-2
0.606

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

PET-UNK-94036022-9
0.606

View
CCC1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(C1(C(=O)NC)CC1)Cc1ccc(Cl)cc12

MIC-UNK-eb20c3e1-4
0.606

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

ALP-POS-ecbed2ba-10
0.606

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

MAT-POS-e75f6e44-13
0.604

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

MAT-POS-e75f6e44-12
0.604

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

MAT-POS-e75f6e44-15
0.604

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

ALP-POS-ecbed2ba-1
0.604

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

MAT-POS-69786b79-4
0.604

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

EDJ-MED-accc2c4d-3
0.602

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

EDJ-MED-accc2c4d-4
0.602

View

Discussion:

Contributor: Luong Nguyen, PostEra - Tue, 04 Jan 2022 17:41:48 +0000