Molecule Details

VLA-UNK-f2612802-2 View Submission
CNC(=O)CN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)c(F)cc2S1(=O)=O
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CNC(=O)CN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)c(F)cc2S1(=O)=O
MW: 502.09
Fraction sp3: 0.26
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 99.68
cLogP: 2.45
Covalent Warhead: ✗
Covalent Fragment: ✗

Activated haloaromatics

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

PET-UNK-29afea89-2

View
CNC(=O)CN1CC(C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

MAT-POS-e119ab4f-5

View

CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2S1(=O)=O

ALP-POS-4483ae88-2
0.788

View
CNC(=O)CN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)cc(F)c2S1(=O)=O

VLA-UNK-f2612802-3
0.698

View
CCNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2S1(=O)=O

LUO-POS-e1dab717-11
0.682

View
O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2S1(=O)=O)NCC1CC1

LUO-POS-e1dab717-12
0.643

View
CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)c(F)cc2C1=O

VLA-UNK-8e615992-2
0.639

View
CNC(=O)CN1C[C@@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)c(F)cc2C1=O

VLA-UNK-61877630-5
0.639

View
CNC(=O)CN1Cc2cc(F)c(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

VLA-UNK-5d8210f0-2
0.639

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

EDJ-MED-976a33d5-3
0.580

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

EDJ-MED-98c0a822-1
0.579

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

PET-UNK-14142a25-1
0.578

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

MIK-ENA-37e0b697-1
0.578

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

LUO-POS-9931618f-1
0.578

View
CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)c(Cl)cc2C1=O

ALP-POS-afe0272e-2
0.578

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

MIK-ENA-794411b8-1
0.578

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

LUO-POS-868e8996-12
0.578

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

LUO-POS-9931618f-2
0.578

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

EDJ-MED-8bb691af-4
0.578

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

PET-UNK-14142a25-10
0.578

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

EDJ-MED-8bb691af-8
0.578

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

MAT-POS-c7726e07-5
0.578

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

LUO-POS-868e8996-11
0.578

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

MAT-POS-c7726e07-6
0.578

View
CNC(=O)CN1Cc2cc(Cl)c(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

ALP-POS-afe0272e-1
0.573

View
CNC(=O)CN1C[C@@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)cc(F)c2C1=O

VLA-UNK-61877630-4
0.571

View
CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)cc(F)c2C1=O

VLA-UNK-8e615992-1
0.571

View
CNC(=O)CN1Cc2c(F)cc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

VLA-UNK-5d8210f0-1
0.571

View
CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(F)cc(F)c2C1=O

VLA-UNK-8e615992-3
0.568

View
CNC(=O)CN1Cc2c(F)cc(F)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

VLA-UNK-5d8210f0-3
0.562

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3S2(=O)=O)COC1

EDJ-MED-98c0a822-2
0.556

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

ALP-POS-c3a90b22-6
0.544

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

ALP-POS-c3a90b22-2
0.539

View
CNC(=O)CCN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

ALP-POS-c3a90b22-5
0.539

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

EDJ-MED-98c0a822-3
0.538

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

ALP-POS-c3a90b22-1
0.538

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

MAT-POS-566864e2-4
0.535

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

MAT-POS-566864e2-3
0.535

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

ALP-POS-ecbed2ba-7
0.535

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

LUO-POS-e1dab717-1
0.535

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

MAT-POS-69786b79-1
0.535

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

MAT-POS-576f7758-1
0.535

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

LUO-POS-e1dab717-2
0.534

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

EDJ-MED-976a33d5-1
0.534

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

MAT-POS-576f7758-2
0.534

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

MAT-POS-e48723dc-1
0.534

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

MIK-ENA-1494235a-1
0.534

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

MIK-ENA-4ed700b1-1
0.534

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

MAT-POS-e48723dc-2
0.534

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

MIK-ENA-4a1c9a78-1
0.534

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

EDJ-MED-6b23330e-2
0.530

View
O=C1N(c2cncc3ccccc23)CC[C@]12COc1cc(F)c(Cl)cc12

JAG-UCB-f37eaa14-1
0.528

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

JOH-MSK-4bb3d434-1
0.526

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

MAT-POS-69786b79-3
0.526

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

ALP-POS-c3a90b22-4
0.525

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

EDJ-MED-40e596c8-1
0.522

View
O=C1N(c2cncc3ccccc23)CCC12CCS(=O)(=O)c1ccc(Cl)cc12

EDJ-MED-94fddcec-4
0.519

View
O=C1N(c2cncc3ccccc23)CCC12CCS(=O)(=O)c1ccc(Cl)cc12

ALP-POS-41e2080f-1
0.519

View
O=C1N(c2cncc3ccccc23)CCC12CCS(=O)(=O)c1ccc(Cl)cc12

EDJ-MED-d4864bdc-3
0.519

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

LUO-POS-e1dab717-19
0.518

View
CNC(=O)CN1C(C(F)(F)F)[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2S1(=O)=O

VLA-UNK-f2612802-1
0.517

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)COC1

ALP-POS-c3a90b22-3
0.517

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)COC1

EDJ-MED-33064c06-13
0.517

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)COC1

EDJ-MED-98c0a822-4
0.517

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

MAT-POS-e75f6e44-7
0.513

View
N#CC1(NC(=O)CN2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-33064c06-15
0.513

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

BRU-THA-ae0174a8-1
0.508

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

ALP-POS-ecbed2ba-14
0.508

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

MAT-POS-69786b79-4
0.508

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

EDJ-MED-6b23330e-6
0.508

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

MAT-POS-e75f6e44-6
0.508

View
CN(C)C1(CNC(=O)CN2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-33064c06-5
0.508

View
N#CCN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-aa57768f-2
0.504

View
C#CCN1C[C@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-aa57768f-3
0.504

View
C#CCN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-aa57768f-9
0.504

View
N#CCN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-aa57768f-8
0.504

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

PET-UNK-14142a25-11
0.504

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

PET-UNK-14142a25-2
0.504

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1C(F)(F)F

VLA-UNK-5d8210f0-4
0.504

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

EDJ-MED-6b23330e-1
0.504

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

EDJ-MED-6b23330e-5
0.504

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

MAT-POS-e75f6e44-2
0.504

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

MAT-POS-e75f6e44-3
0.504

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

MAT-POS-e75f6e44-4
0.504

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

EDJ-MED-6b23330e-7
0.504

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

MAT-POS-e75f6e44-10
0.504

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

EDJ-MED-33064c06-16
0.504

View
CNC1(CNC(=O)CN2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-33064c06-3
0.504

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

ALP-POS-133e7cd9-1
0.500

View
N#CC1(CS(=O)(=O)N2Cc3cc(F)c(Cl)cc3[C@]3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

VLA-UNK-61877630-8
0.500

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CCOCC1

EDJ-MED-33064c06-11
0.500

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

MAT-POS-e75f6e44-20
0.500

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

LUO-POS-ed2cfb03-2
0.500

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

EDJ-MED-7587a9ee-3
0.500

View
N#CC1(CS(=O)(=O)N2Cc3cc(F)c(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

VLA-UNK-e334495f-2
0.500

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

EDJ-MED-6b23330e-4
0.500

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CCOCC1

ALP-POS-c3a90b22-9
0.500

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

ALP-POS-c3a90b22-10
0.500

View
O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1(F)CC1

EDJ-MED-3af0740c-1
0.500

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

EDJ-MED-33064c06-1
0.500

View
O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1CS(=O)(=O)C1

EDJ-MED-33064c06-4
0.500

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

MAT-POS-e75f6e44-16
0.496

View

Discussion:

Contributor: Vladas Oleinikovas - Thu, 30 Dec 2021 17:02:58 +0000