Molecule Details

ALP-POS-ecbed2ba-11 View Submission
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCOCC1
Molecular Properties
SMILES:
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CCOCC1
MW: 550.14
Fraction sp3: 0.39
HBA: 6
HBD: 0
Rotatable Bonds: 4
TPSA: 103.6
cLogP: 4.03
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 0.338333523118342
Order Status
Ordered: 2021-11-07
Synthesis Location: enamine
Shipped: 2021-12-13

Hetero_hetero

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

MIK-ENA-5d9157e9-1
0.880

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

MIK-ENA-5d9157e9-2
0.880

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

ALP-POS-ecbed2ba-4
0.880

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

EDJ-MED-8bb691af-6
0.880

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

ALP-POS-ecbed2ba-8
0.863

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

ALP-POS-ecbed2ba-15
0.846

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

EDJ-MED-4138fde9-7
0.821

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

ALP-POS-ecbed2ba-2
0.807

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

PET-UNK-94036022-9
0.781

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

PET-UNK-94036022-2
0.781

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

EDJ-MED-accc2c4d-3
0.762

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

ALP-POS-133e7cd9-2
0.752

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

ALP-POS-ecbed2ba-22
0.745

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

ALP-POS-ecbed2ba-3
0.745

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

PET-UNK-94036022-3
0.745

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

PET-UNK-94036022-10
0.745

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

EDJ-MED-5cd3920d-6
0.734

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

VLA-UNK-61877630-10
0.734

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

EDJ-MED-accc2c4d-1
0.731

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

ALP-POS-ecbed2ba-1
0.727

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

EDJ-MED-5cd3920d-5
0.718

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

ALP-POS-ecbed2ba-6
0.718

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

EDJ-MED-4138fde9-8
0.716

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

EDJ-MED-b6c6ee2b-4
0.716

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

ALP-POS-ecbed2ba-13
0.712

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

MAT-POS-853c0ffa-13
0.699

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

VLA-UNK-61877630-8
0.699

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

VLA-UNK-e334495f-2
0.699

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

EDJ-MED-3707c4bc-1
0.697

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

EDJ-MED-3707c4bc-2
0.697

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

ALP-POS-ecbed2ba-5
0.688

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

EDJ-MED-accc2c4d-4
0.682

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

EDJ-MED-5cd3920d-2
0.675

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

ALP-POS-ecbed2ba-20
0.673

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

EDJ-MED-7587a9ee-3
0.670

View
CS(=O)(=O)c1ccc2c(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)cncc2c1

MAT-POS-853c0ffa-15
0.667

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

LUO-POS-ed2cfb03-2
0.667

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

EDJ-MED-4138fde9-9
0.667

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

ALP-POS-c3a90b22-7
0.664

View
N#C[C@]1C[C@]1S(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-accc2c4d-2
0.664

View
COc1ccc2cncc(N3CC[C@]4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MIK-ENA-60569a44-1
0.661

View
COc1ccc2cncc(N3CC[C@@]4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MIK-ENA-bb7b6957-1
0.661

View
COc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

EDJ-MED-b6c6ee2b-3
0.661

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

ALP-POS-ecbed2ba-17
0.658

View
CC(C)(O)c1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MAT-POS-853c0ffa-11
0.655

View
CN(C)CCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MAT-POS-853c0ffa-9
0.653

View
CN(C)CCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MAT-POS-38eb6498-1
0.653

View
CN(C)CCOc1ccc2cncc(N3CC[C@@]4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MIK-ENA-8063e9dc-1
0.653

View
CN(C)CCOc1ccc2cncc(N3CC[C@]4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

LUO-POS-8484f2d3-2
0.653

View
CN(C)CCOc1ccc2cncc(N3CC[C@]4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MIK-ENA-7066949b-1
0.653

View
CN(C)CCOc1ccc2cncc(N3CC[C@@]4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

LUO-POS-8484f2d3-1
0.653

View
CNC(=O)c1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MAT-POS-38eb6498-2
0.653

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

PET-UNK-143b31ee-4
0.650

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

PET-UNK-143b31ee-1
0.650

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

ALP-POS-ecbed2ba-9
0.649

View
CN(C)CCCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MAT-POS-40ad851a-4
0.648

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OC6CNC6)cc45)C3=O)C2)CC1

EDJ-MED-ee81482e-1
0.648

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

VLA-UNK-61877630-7
0.647

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

VLA-UNK-e334495f-1
0.647

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

EDJ-MED-5cd3920d-1
0.645

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5cc(F)cc(Cl)c45)C3=O)C2)CC1

MAT-POS-853c0ffa-6
0.643

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

LUO-POS-ed2cfb03-1
0.643

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

ALP-POS-ecbed2ba-16
0.641

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

MAT-POS-853c0ffa-5
0.638

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

MAT-POS-1d5ab790-1
0.638

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

ALP-POS-ecbed2ba-18
0.637

View
CN1CC(Oc2ccc3cncc(N4CCC5(CN(S(=O)(=O)CC6(C#N)CC6)Cc6ccc(Cl)cc65)C4=O)c3c2)C1

EDJ-MED-ee81482e-2
0.637

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCN6CCOCC6)cc45)C3=O)C2)CC1

EDJ-MED-468565e0-2
0.636

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(CN6CC7(COC7)C6)cc45)C3=O)C2)CC1

EDJ-MED-ee81482e-5
0.635

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

MAT-POS-1a788f51-1
0.634

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@]3(CCN(c4cncc5sccc45)C3=O)C2)CC1

PET-UNK-df7eb4e6-3
0.632

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5sccc45)C3=O)C2)CC1

PET-UNK-df7eb4e6-7
0.632

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OC6CCNCC6)cc45)C3=O)C2)CC1

EDJ-MED-ee81482e-4
0.630

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

LUO-POS-868e8996-9
0.629

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

LUO-POS-868e8996-10
0.629

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

MAT-POS-1bed62cf-1
0.629

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

LUO-POS-e1dab717-15
0.627

View
CCN(C)CCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MAT-POS-40ad851a-2
0.625

View
COCCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MAT-POS-1a788f51-2
0.624

View
CN1CCC(Oc2ccc3cncc(N4CCC5(CN(S(=O)(=O)CC6(C#N)CC6)Cc6ccc(Cl)cc65)C4=O)c3c2)CC1

LUO-POS-d1147590-1
0.622

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

ALP-POS-ecbed2ba-19
0.621

View
CNCCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

EDJ-MED-4138fde9-1
0.619

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

ALP-POS-ecbed2ba-21
0.619

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

LUO-POS-f7b1afe6-1
0.617

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

ALP-POS-01611061-2
0.617

View
CCN(CC)CCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MAT-POS-40ad851a-3
0.617

View
CN(C)CC(O)COc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

EDJ-MED-ee81482e-3
0.615

View
CS(=O)(=O)Nc1cc2cncc(N3CC[C@]4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2cc1F

PET-UNK-c6bcc80b-4
0.613

View
CS(=O)(=O)Nc1cc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2cc1F

PET-UNK-c6bcc80b-11
0.613

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

ALP-POS-ecbed2ba-10
0.612

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCN6CCCC6)cc45)C3=O)C2)CC1

EDJ-MED-468565e0-1
0.609

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCN6CC(F)(F)C6)cc45)C3=O)C2)CC1

EDJ-MED-468565e0-5
0.609

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

PET-UNK-143b31ee-2
0.608

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

PET-UNK-143b31ee-5
0.608

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

LUO-POS-e1dab717-16
0.608

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

ALP-POS-01611061-3
0.602

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCCN6CCCC6)cc45)C3=O)C2)CC1

MAT-POS-40ad851a-5
0.600

View
CC(C)NCCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MAT-POS-1a788f51-3
0.600

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

MAT-POS-853c0ffa-21
0.597

View
CC(C)(C)NCCOc1ccc2cncc(N3CCC4(CN(S(=O)(=O)CC5(C#N)CC5)Cc5ccc(Cl)cc54)C3=O)c2c1

MAT-POS-1a788f51-4
0.595

View

Discussion:

Contributor: Alpha Lee, PostEra - Wed, 03 Nov 2021 20:12:45 +0000