Molecule Details

EDJ-MED-fed7ac0b-3 View Submission
N#CC1(CS(=O)(=O)N2CC3(CNN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
N#CC1(CS(=O)(=O)N2CC3(CNN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1
MW: 521.09
Fraction sp3: 0.28
HBA: 7
HBD: 1
Rotatable Bonds: 4
TPSA: 123.47
cLogP: 2.77
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter20_hydrazine

Hetero_hetero

O=C1[C@H](c2cccc(Cl)c2)CNN1c1cncc2ccccc12

PET-UNK-7b413b46-2

View
O=C1[C@H](c2cccc(Cl)c2)CCNN1c1cncc2ccccc12

PET-UNK-7b413b46-1

View
N#CN1C[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-4

View
O=C1C(c2cccc(Cl)c2)CNN1c1cncc2ccccc12

PET-UNK-7b413b46-6

View
N#CN1CCC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-7

View
N#CN1CC(c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-8

View
O=C1C(c2cccc(Cl)c2)CCNN1c1cncc2ccccc12

PET-UNK-7b413b46-5

View
N#CN1CC[C@@H](c2cccc(Cl)c2)C(=O)N1c1cncc2ccccc12

PET-UNK-7b413b46-3

View
N#CC1(CS(=O)(=O)N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-9f4ac58c-2
0.691

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

EDJ-MED-fed7ac0b-1
0.600

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

EDJ-MED-fed7ac0b-2
0.585

View
N#CC1(CS(=O)(=O)N2CC3(N=CN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

MIK-ENA-fe164c2a-1
0.580

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)C(=O)c1ccc(Cl)cc12

EDJ-MED-cbbe2dbb-2
0.556

View
N#CC1(CS(=O)(=O)N2CC3(CCN(c4cncc5cc(Cl)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-9f4ac58c-1
0.555

View
COC1(CS(=O)(=O)N2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-9f4ac58c-6
0.545

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

ALP-POS-c3a90b22-8
0.533

View
CS(=N)(=O)c1ccc2c(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)C(=O)c5ccc(Cl)cc54)C3=O)cncc2c1

EDJ-MED-7d88f880-3
0.532

View
CS(=O)(=O)c1ccc2c(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)C(=O)c5ccc(Cl)cc54)C3=O)cncc2c1

EDJ-MED-9f4ac58c-4
0.524

View
O=C1N(c2cncc3ccccc23)NCC12CCOc1ccc(Cl)cc12

BEN-BAS-c2bc0d80-3
0.522

View
CS(=O)(=O)Nc1ccc2c(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)C(=O)c5ccc(Cl)cc54)C3=O)cncc2c1

EDJ-MED-9f4ac58c-3
0.512

View
C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)C(=O)c2ccc(Cl)cc21

PET-UNK-fe71d26d-2
0.504

View
C#CC1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)C(=O)c2ccc(Cl)cc21

PET-UNK-fe71d26d-4
0.504

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

PET-UNK-aa57768f-2
0.479

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

PET-UNK-aa57768f-8
0.479

View
COC[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)C(=O)c2ccc(Cl)cc21

PET-UNK-fe71d26d-1
0.477

View
COCC1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)C(=O)c2ccc(Cl)cc21

PET-UNK-fe71d26d-3
0.477

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

EDJ-MED-33064c06-17
0.477

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

PET-UNK-aa57768f-5
0.475

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

PET-UNK-aa57768f-11
0.475

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

PET-UNK-143b31ee-5
0.473

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

PET-UNK-143b31ee-2
0.473

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

ALP-POS-ecbed2ba-4
0.468

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

EDJ-MED-8bb691af-6
0.468

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

MIK-ENA-5d9157e9-1
0.468

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

MIK-ENA-5d9157e9-2
0.468

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)N=C(N)N(c2cncc4ccccc24)C3=O)CC1

LUO-POS-eaf50f21-1
0.465

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)CC32CC2)CC1

LUO-POS-f7b1afe6-1
0.464

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)CC32CC2)CC1

ALP-POS-01611061-2
0.464

View
C=C1C(=O)[C@]2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

PET-UNK-94036022-6
0.461

View
C=C1C(=O)C2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

PET-UNK-94036022-13
0.461

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)NS(=O)(=O)N(c2cncc4ccccc24)C3=O)CC1

LUO-POS-5857a86a-2
0.461

View
CN1C2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N(c2cncc3ccccc23)S1(=O)=O

LUO-POS-5857a86a-1
0.458

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

ALP-POS-133e7cd9-2
0.457

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(C2)C(=O)N(c2cncc4ccccc24)CC3(F)F)CC1

EDJ-MED-7e491f08-1
0.457

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)CN(c2cncc4ccccc24)C3=O)CC1

EDJ-MED-a12e3a20-1
0.457

View
O=C1c2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1ccno1

PET-UNK-37c7074c-1
0.456

View
O=C1c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1ccno1

PET-UNK-37c7074c-3
0.456

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

PET-UNK-aa57768f-9
0.455

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

PET-UNK-aa57768f-3
0.455

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)CC32CCC2)CC1

ALP-POS-01611061-3
0.453

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

EDJ-MED-33064c06-15
0.453

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

LUO-POS-868e8996-9
0.453

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

MAT-POS-1bed62cf-1
0.453

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

LUO-POS-868e8996-10
0.453

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

PET-UNK-aa57768f-6
0.452

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

PET-UNK-aa57768f-12
0.452

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

PET-UNK-143b31ee-4
0.450

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

PET-UNK-143b31ee-1
0.450

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2C(F)(F)F)CC1

VLA-UNK-e334495f-3
0.450

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)NC(=O)N(c2cncc4ccccc24)C3=O)CC1

MAT-POS-c2d406ed-1
0.450

View
CC1(C)CN(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

ALP-POS-01611061-1
0.450

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@]3(CCN(c4cncc5ccccc45)C3=O)C2C(F)(F)F)CC1

VLA-UNK-61877630-9
0.450

View
CC1(C)CN(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

LUO-POS-f7b1afe6-2
0.450

View
CC1(C)CN(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MAT-POS-50a80394-8
0.450

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)NC(=O)N(c2cncc4ccccc24)C3=O)CC1

MIK-ENA-f156d06e-1
0.450

View
N#CC1(CS(=O)(=O)N2Cc3c(F)cc(Cl)cc3[C@]3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

VLA-UNK-61877630-7
0.446

View
N#CC1(CS(=O)(=O)N2Cc3c(F)cc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

VLA-UNK-e334495f-1
0.446

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

ALP-POS-c3a90b22-7
0.445

View
CCN1C2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N(c2cncc3ccccc23)S1(=O)=O

MIC-UNK-7b6fe9e8-3
0.444

View
CCC1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MIC-UNK-eb20c3e1-3
0.443

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)CC2(CC2)N(c2cncc4ccccc24)C3=O)CC1

LUO-POS-e1dab717-15
0.443

View
Cn1ccnc1CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-0d144977-5
0.442

View
Cn1cncc1CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-0d144977-2
0.441

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

EDJ-MED-8bb691af-2
0.441

View
CC1(C)CC2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

LUO-POS-e1dab717-16
0.439

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)NC(=S)N(c2cncc4ccccc24)C3=O)CC1

MAT-POS-c2d406ed-3
0.439

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

EDJ-MED-8bb691af-5
0.438

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCC1

ALP-POS-ecbed2ba-8
0.438

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@]3(C2)OCC(=O)N(c2cncc4ccccc24)C3=O)CC1

PET-UNK-143b31ee-3
0.436

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)OCC(=O)N(c2cncc4ccccc24)C3=O)CC1

PET-UNK-143b31ee-6
0.436

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

MIK-ENA-37e0b697-1
0.435

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

LUO-POS-9931618f-2
0.435

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

EDJ-MED-8bb691af-8
0.435

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

PET-UNK-626a1084-1
0.435

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

LUO-POS-9931618f-1
0.435

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

MIK-ENA-794411b8-1
0.435

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

PET-UNK-626a1084-3
0.435

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

PET-UNK-14142a25-10
0.435

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

PET-UNK-14142a25-1
0.435

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)N=CN(c2cncc4ccccc24)C3=O)CC1

EDG-MED-00af8776-1
0.435

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)N=CN(c2cncc4ccccc24)C3=O)CC1

EDG-MED-0c930815-1
0.435

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2C(F)F)CC1

VLA-UNK-e334495f-4
0.435

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)N=CN(c2cncc4ccccc24)C3=O)CC1

EDG-MED-b6bce001-1
0.435

View
Cc1nc(CN2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)c[nH]1

EDJ-MED-0d144977-1
0.434

View
O=C1c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)CN1CS(=O)(=O)NCC1CC1

EDJ-MED-40e596c8-5
0.434

View
Cn1nccc1CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-cc48ee33-7
0.434

View
COC1(CS(=O)(=O)N2CC3(CCN(c4cncc5cc(Cl)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-9f4ac58c-5
0.434

View
Cn1nccc1CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-0d144977-3
0.434

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

PET-UNK-14142a25-2
0.433

View
O=C1c2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1ccon1

PET-UNK-37c7074c-2
0.433

View
O=C1c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1ccon1

PET-UNK-37c7074c-4
0.433

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

PET-UNK-14142a25-11
0.433

View
CC[C@@H]1CN(c2cncc3ccccc23)C(=O)[C@@]12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MIK-ENA-0547b12c-1
0.432

View
O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1COC1

ALP-POS-c3a90b22-12
0.432

View
O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1COC1

EDJ-MED-33064c06-9
0.432

View
CCC1CN(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MAT-POS-50a80394-2
0.432

View
CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MIC-UNK-7b6fe9e8-2
0.432

View
CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MAT-POS-c2d406ed-2
0.432

View

Discussion:

Contributor: Ed J Griffen, MedChemica Consultancy Ltd - Thu, 25 Nov 2021 17:05:46 +0000