Molecule Details

MIC-UNK-7b6fe9e8-2 View Submission
CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12
Duplicate 3-aminopyridine-like Ordered Check Availability on Manifold
Molecular Properties
SMILES:
CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12
MW: 535.11
Fraction sp3: 0.31
HBA: 6
HBD: 0
Rotatable Bonds: 4
TPSA: 114.68
cLogP: 3.63
Covalent Warhead: ✗
Covalent Fragment: ✗
Order Status
Ordered: 2021-11-07
Synthesis Location: enamine
Shipped: synthesis in progress

hydantoin

Hetero_hetero

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

MAT-POS-50a80394-2

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

MAT-POS-c2d406ed-1

View

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

MAT-POS-c2d406ed-2
1.000

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

MAT-POS-c2d406ed-4
0.800

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

EDJ-MED-cbbe2dbb-1
0.776

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MIC-UNK-7b6fe9e8-1
0.776

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

MAT-POS-2e8b2191-8
0.723

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

EDJ-MED-7587a9ee-1
0.723

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)C(=O)N3CC2CCC(=O)NC2)CC1

JOH-MSK-949975c8-1
0.667

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

LUO-POS-5857a86a-1
0.667

View
CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(CC(=O)NCC1(C#N)CC1)Cc1ccc(Cl)cc12

EDJ-MED-3af0740c-7
0.661

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

MIC-UNK-eb20c3e1-3
0.649

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

MIC-UNK-7b6fe9e8-3
0.647

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

MAT-POS-1bed62cf-1
0.637

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

LUO-POS-868e8996-10
0.637

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

LUO-POS-868e8996-9
0.637

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

MIK-ENA-f156d06e-1
0.632

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

PET-UNK-94036022-6
0.632

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

MAT-POS-c2d406ed-1
0.632

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

PET-UNK-94036022-13
0.632

View
CC1=NC2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

EDG-MED-b6bce001-2
0.629

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

LUO-POS-eaf50f21-1
0.621

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

MAT-POS-50a80394-8
0.617

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

LUO-POS-f7b1afe6-2
0.617

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

ALP-POS-01611061-1
0.617

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

PET-UNK-143b31ee-1
0.615

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

PET-UNK-143b31ee-2
0.615

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

PET-UNK-143b31ee-4
0.615

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

PET-UNK-143b31ee-5
0.615

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

MAT-POS-c2d406ed-3
0.615

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

ALP-POS-ecbed2ba-4
0.614

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

EDJ-MED-8bb691af-6
0.614

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

MIK-ENA-5d9157e9-1
0.614

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

MIK-ENA-5d9157e9-2
0.614

View
CNC1=NC2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

LUO-POS-eaf50f21-2
0.613

View
CN(C)C1=NC2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

LUO-POS-eaf50f21-4
0.613

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(C1)C(=O)N(c1cncc3ccccc13)C(=O)N2C

MAT-POS-ddfe83c6-5
0.613

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

PET-UNK-143b31ee-3
0.610

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

PET-UNK-143b31ee-6
0.610

View
N#CNC1=NC2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

LUO-POS-b5068a05-2
0.608

View
CCNC1=NC2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

LUO-POS-eaf50f21-5
0.598

View
CN(C)NC1=NC2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

LUO-POS-b5068a05-1
0.598

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

ALP-POS-133e7cd9-2
0.598

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

ALP-POS-01611061-2
0.596

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

LUO-POS-f7b1afe6-1
0.596

View
CC(=O)NC1=NC2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

LUO-POS-eaf50f21-3
0.593

View
CC1CN(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MAT-POS-50a80394-1
0.593

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

MIK-ENA-99706bb8-1
0.593

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

MIK-ENA-17e27e9c-1
0.593

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

MIK-ENA-623fe2a6-1
0.593

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

MIK-ENA-2c0ad173-1
0.593

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

LUO-POS-5857a86a-2
0.590

View
CN1CC(C#N)(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)C1

EDJ-MED-4138fde9-7
0.588

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

EDJ-MED-a12e3a20-1
0.586

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

EDJ-MED-7e491f08-1
0.586

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

EDG-MED-b6bce001-1
0.585

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

EDG-MED-00af8776-1
0.585

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

EDG-MED-0c930815-1
0.585

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

EDJ-MED-8bb691af-2
0.583

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

ALP-POS-01611061-3
0.581

View
CN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(CC(=O)NCC1(F)CC1)Cc1ccc(Cl)cc12

EDJ-MED-3af0740c-6
0.580

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

MAT-POS-50a80394-2
0.580

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

MIK-ENA-be04d1d4-1
0.580

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

MIK-ENA-e143773d-1
0.580

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

MIK-ENA-edcfce18-1
0.580

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

MIK-ENA-0547b12c-1
0.580

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

ALP-POS-ecbed2ba-8
0.576

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

LUO-POS-e1dab717-16
0.575

View
CC(C)C1CN(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MAT-POS-b3212acf-1
0.570

View
CC(C)C1CN(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MAT-POS-50a80394-3
0.570

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCCC1

ALP-POS-ecbed2ba-15
0.567

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

LUO-POS-e1dab717-15
0.567

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

EDJ-MED-8bb691af-5
0.563

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)CC3C2CC2)CC1

MIC-UNK-257d841f-1
0.562

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)CC3C2CC2)CC1

MAT-POS-b3212acf-2
0.562

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCOCC1

ALP-POS-ecbed2ba-11
0.561

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

ALP-POS-ecbed2ba-2
0.556

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

PET-UNK-94036022-4
0.551

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

PET-UNK-94036022-11
0.551

View
N#CC1(CS(=O)(=O)N2Cc3cc(Cl)c(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)C(=O)N3CC2CCC(=O)NC2)CC1

JOH-MSK-cef8a2bc-1
0.549

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)CC3CC2CC2)CC1

MIC-UNK-257d841f-2
0.548

View
CN(C)c1ccc(C2CN(c3cncc4ccccc34)C(=O)C23CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc23)cc1

MIC-UNK-c85ea37c-3
0.539

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

EDJ-MED-cbbe2dbb-2
0.536

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(CC(=O)NCC1(C#N)CC1)Cc1ccc(Cl)cc12

EDJ-MED-3af0740c-8
0.532

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(Cl)cc45)C3=O)C2)CC1

EDJ-MED-b6c6ee2b-4
0.525

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

PET-UNK-94036022-2
0.525

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

PET-UNK-94036022-9
0.525

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(C2)C(=O)N(c2cncc4ccccc24)CC3CC2CCCCC2)CC1

MIC-UNK-c85ea37c-1
0.523

View
N#CC1(CS(=O)(=O)N2Cc3cc(Cl)c(Cl)cc3C3(C2)NC(=O)N(c2cncc4ccccc24)C3=O)CC1

JOH-MSK-ccc6e4c0-1
0.520

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

VLA-UNK-61877630-8
0.516

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

VLA-UNK-e334495f-2
0.516

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

PET-UNK-94036022-5
0.508

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

ALP-POS-ecbed2ba-3
0.508

View
O=C1CC2(CN(S(=O)(=O)CC3(Cl)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

PET-UNK-94036022-12
0.508

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

VLA-UNK-61877630-7
0.508

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

VLA-UNK-e334495f-1
0.508

View
CCC(=O)Nc1ccc(C2CN(c3cncc4ccccc34)C(=O)C23CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc23)cc1

MIC-UNK-c85ea37c-2
0.507

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

ALP-POS-ecbed2ba-22
0.504

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cccc(Cl)c45)C3=O)C2)CC1

MAT-POS-1d5ab790-1
0.500

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

ALP-POS-ecbed2ba-1
0.500

View
CC1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21

MAT-POS-89bd6af1-1
0.500

View
CC1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21

ALP-POS-c56c1477-4
0.500

View

Discussion:

Contributor: Michal K - Thu, 10 Feb 2022 16:09:35 +0000