Molecule Details

EDJ-MED-3af0740c-3 View Submission
N#CC1(CNC(=O)CN2CC3(CCN(c4cncc5ccc(OCCNCC(F)(F)F)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1
Molecular Properties
SMILES:
N#CC1(CNC(=O)CN2CC3(CCN(c4cncc5ccc(OCCNCC(F)(F)F)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1
MW: 654.2
Fraction sp3: 0.41
HBA: 7
HBD: 2
Rotatable Bonds: 10
TPSA: 127.66
cLogP: 3.97
Covalent Warhead: ✗
Covalent Fragment: ✗

Aliphatic long chain

high halogen content (>3)

Long aliphatic chain

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

EDJ-MED-4138fde9-2

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

MAT-POS-c2d406ed-1

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

MAT-POS-e75f6e44-2

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

MIK-ENA-e143773d-1

View

O=C(CN1CC2(CCN(c3cncc4ccc(OCCNCC(F)(F)F)cc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1(F)CC1

EDJ-MED-3af0740c-2
0.862

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OCCNCC(F)(F)F)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-4138fde9-6
0.679

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

EDJ-MED-33064c06-17
0.661

View
CNC(=O)CN1CC2(CCN(c3cncc4ccc(OCCN(C)C)cc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-b6c6ee2b-5
0.632

View
CNC(=O)CN1CC2(CCN(c3cncc4ccc(OCCN(C)C)cc34)C2=O)c2cc(Cl)ccc2C1=O

MAT-POS-38eb6498-4
0.632

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

EDJ-MED-4138fde9-2
0.627

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

EDJ-MED-4138fde9-4
0.594

View
CNC(=O)CN1CC2(CCN(c3cncc4ccc(OC)cc34)C2=O)c2cc(Cl)ccc2C1=O

MAT-POS-ddfe83c6-1
0.592

View
O=C(CN1C[C@@]2(CCN(c3cncc4ccc(Cl)cc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1CC1

MIK-ENA-434a856c-1
0.585

View
O=C(CN1C[C@]2(CCN(c3cncc4ccc(Cl)cc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1CC1

MIK-ENA-93ef1e28-1
0.585

View
O=C(CN1CC2(CCN(c3cncc4ccc(Cl)cc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1CC1

EDJ-MED-4cb9dd84-2
0.585

View
C=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccc(OCCNCC(F)(F)F)cc34)C2=O)C1)C(=O)NC

MIK-ENA-26b331e0-1
0.582

View
CNCCOc1ccc2cncc(N3CCC4(CN(C5(C(=O)NC)CC5)C(=O)c5ccc(Cl)cc54)C3=O)c2c1

EDJ-MED-4138fde9-5
0.564

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

EDJ-MED-3af0740c-1
0.564

View
CNC(=O)CN1C[C@]2(CCN(c3cncc4ccc(Cl)cc34)C2=O)c2cc(Cl)ccc2C1=O

LUO-POS-8c3e556a-1
0.562

View
CNC(=O)CN1CC2(CCN(c3cncc4ccc(Cl)cc34)C2=O)c2cc(Cl)ccc2C1=O

EDG-MED-b1ef7fe3-1
0.562

View
CNC(=O)CN1C[C@@]2(CCN(c3cncc4ccc(Cl)cc34)C2=O)c2cc(Cl)ccc2C1=O

LUO-POS-8c3e556a-2
0.562

View
NC1(CNC(=O)CN2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-33064c06-2
0.561

View
O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1(O)CCC1

EDJ-MED-33064c06-14
0.560

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

EDJ-MED-33064c06-8
0.556

View
CNC(=O)CN1CC2(CCN(c3cncc4ccc(F)cc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-b6c6ee2b-6
0.553

View
CNC(=O)CN1CC2(CCN(c3cncc4ccc(F)cc34)C2=O)c2cc(Cl)ccc2C1=O

EDG-MED-b1ef7fe3-2
0.553

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

EDJ-MED-33064c06-10
0.544

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

EDJ-MED-33064c06-5
0.537

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

EDJ-MED-33064c06-3
0.533

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

EDJ-MED-33064c06-1
0.529

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OCCN(C)C)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

LUO-POS-e1dab717-8
0.527

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

EDJ-MED-33064c06-12
0.526

View
CNC(=O)CN1CC2(CCN(c3cncc4ccc(C(=O)NC)cc34)C2=O)c2cc(Cl)ccc2C1=O

MAT-POS-38eb6498-6
0.522

View
O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1CC1

EDJ-MED-4cb9dd84-1
0.522

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OCCN6CC(F)(F)C6)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-dfa1d800-5
0.520

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

EDJ-MED-33064c06-15
0.518

View
O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)NCC1CCC1

ALP-POS-c3a90b22-11
0.511

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OCCN6CCCC6)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-dfa1d800-1
0.510

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

MAT-POS-1a788f51-4
0.510

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OCCN6CCC(F)(F)CC6)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-dfa1d800-4
0.510

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

EDJ-MED-4138fde9-1
0.507

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

PET-UNK-14142a25-10
0.504

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

EDJ-MED-8bb691af-8
0.504

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

MIK-ENA-37e0b697-1
0.504

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

PET-UNK-14142a25-1
0.504

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

LUO-POS-9931618f-1
0.504

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

MIK-ENA-794411b8-1
0.504

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

LUO-POS-9931618f-2
0.504

View
O=C(CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)NC1CC1

EDJ-MED-33064c06-18
0.504

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OCCN6CCOCC6)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-dfa1d800-2
0.497

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

EDJ-MED-33064c06-4
0.496

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

ALP-POS-c3a90b22-12
0.496

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

EDJ-MED-33064c06-9
0.496

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

JOH-MSK-4bb3d434-1
0.496

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

MAT-POS-1a788f51-3
0.493

View
CNC(=O)CN1CC2(CCN(c3cncc4cc(F)ccc34)C2=O)c2cc(Cl)ccc2C1=O

EDG-MED-b1ef7fe3-3
0.493

View
CNC(=O)CN1CC2(CCN(c3cncc4cc(Cl)ccc34)C2=O)c2cc(Cl)ccc2C1=O

EDG-MED-b1ef7fe3-4
0.493

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OCCN6CCS(=O)(=O)CC6)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-dfa1d800-3
0.490

View
CNC(=O)CN1C[C@]2(CCN(c3cncc4cc(NS(C)(=O)=O)c(F)cc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-c6bcc80b-6
0.490

View
CNC(=O)CN1CC2(CCN(c3cncc4cc(NS(C)(=O)=O)c(F)cc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-c6bcc80b-13
0.490

View
CN1CC(CNC(=O)CN2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)C1

EDJ-MED-33064c06-6
0.490

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

MAT-POS-1a788f51-1
0.486

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

EDJ-MED-4138fde9-3
0.483

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OC(F)F)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-5cd3920d-3
0.483

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

MAT-POS-40ad851a-4
0.480

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

MAT-POS-1a788f51-2
0.480

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
0.474

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

MAT-POS-853c0ffa-9
0.474

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

MAT-POS-38eb6498-1
0.474

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
0.474

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
0.474

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
0.474

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OC)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

LUO-POS-e1dab717-6
0.472

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

ALP-POS-c3a90b22-8
0.472

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

EDJ-MED-468565e0-5
0.471

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

MAT-POS-e75f6e44-11
0.469

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

PET-UNK-aa57768f-2
0.467

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

PET-UNK-aa57768f-8
0.467

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

MAT-POS-40ad851a-2
0.465

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

EDJ-MED-5cd3920d-1
0.463

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCN6CCC(F)(F)CC6)cc45)C3=O)C2)CC1

EDJ-MED-468565e0-4
0.462

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

EDJ-MED-468565e0-1
0.461

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccc(OCCN(C)C)cc34)C2=O)C1

EDJ-MED-b6c6ee2b-1
0.460

View
CNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccc(OCCN(C)C)cc34)C2=O)C1

MAT-POS-38eb6498-3
0.460

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
0.459

View
CNC(=O)CN1CC2(CCN(c3cncc4cc(S(C)(=N)=O)ccc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-7d88f880-1
0.458

View
O=C(NCCN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O)C1CC1

EDJ-MED-40e596c8-4
0.458

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

MAT-POS-40ad851a-3
0.458

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

MAT-POS-40ad851a-5
0.455

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

EDJ-MED-9f4ac58c-2
0.455

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

LUO-POS-e1dab717-7
0.454

View
CNC(=O)CN1CC2(CCN(c3cncc4cccc(Cl)c34)C2=O)c2cc(Cl)ccc2C1=O

MAT-POS-853c0ffa-1
0.454

View
CNC(=O)CN1CC2(CCN(c3cncc4cccc(Cl)c34)C2=O)c2cc(Cl)ccc2C1=O

MAT-POS-1d5ab790-3
0.454

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(Cl)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

LUO-POS-e1dab717-4
0.454

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

ALP-POS-c3a90b22-5
0.454

View
CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(CC(=O)NCC1(C#N)CC1)C(=O)c1ccc(Cl)cc12

EDJ-MED-3af0740c-4
0.451

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

EDJ-MED-468565e0-2
0.447

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

PET-UNK-aa57768f-3
0.445

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

PET-UNK-aa57768f-9
0.445

View
C=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccc(OCCN(C)C)cc34)C2=O)C1)C(=O)NC

MIK-ENA-30ee93be-1
0.445

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCN6CCS(=O)(=O)CC6)cc45)C3=O)C2)CC1

EDJ-MED-468565e0-3
0.444

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(F)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-b6c6ee2b-7
0.441

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

EDJ-MED-9f4ac58c-1
0.438

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

EDJ-MED-40e596c8-5
0.438

View

Discussion:

Contributor: Ed J Griffen, MedChemica Consultancy Ltd - Tue, 08 Mar 2022 17:47:05 +0000