Molecule Details

EDJ-MED-33064c06-17 View Submission
N#CC1(CNC(=O)CN2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1
Molecular Properties
SMILES:
N#CC1(CNC(=O)CN2CC3(CCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1
MW: 513.16
Fraction sp3: 0.32
HBA: 5
HBD: 1
Rotatable Bonds: 5
TPSA: 106.4
cLogP: 3.44
Covalent Warhead: ✗
Covalent Fragment: ✗

Long aliphatic chain

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

EDJ-MED-33064c06-8
0.840

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

EDJ-MED-33064c06-2
0.830

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

EDJ-MED-33064c06-14
0.824

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

EDJ-MED-33064c06-10
0.816

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

EDJ-MED-3af0740c-1
0.814

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

EDJ-MED-33064c06-5
0.806

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

EDJ-MED-33064c06-3
0.798

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

EDJ-MED-33064c06-1
0.779

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

EDJ-MED-33064c06-15
0.779

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

EDJ-MED-33064c06-12
0.771

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

LUO-POS-9931618f-1
0.770

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

PET-UNK-14142a25-1
0.770

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

MIK-ENA-37e0b697-1
0.770

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

MIK-ENA-794411b8-1
0.770

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

LUO-POS-9931618f-2
0.770

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

EDJ-MED-8bb691af-8
0.770

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

PET-UNK-14142a25-10
0.770

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

EDJ-MED-4cb9dd84-1
0.769

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

ALP-POS-c3a90b22-11
0.748

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

ALP-POS-c3a90b22-12
0.741

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

EDJ-MED-33064c06-9
0.741

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

EDJ-MED-33064c06-4
0.741

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

JOH-MSK-4bb3d434-1
0.738

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

EDJ-MED-33064c06-6
0.727

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

EDJ-MED-33064c06-18
0.726

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

PET-UNK-aa57768f-2
0.716

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

PET-UNK-aa57768f-8
0.716

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

ALP-POS-c3a90b22-8
0.706

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

MAT-POS-e75f6e44-11
0.700

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

PET-UNK-aa57768f-3
0.683

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

PET-UNK-aa57768f-9
0.683

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

ALP-POS-c3a90b22-5
0.670

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

EDJ-MED-9f4ac58c-2
0.667

View
N#CC1(CNC(=O)CN2CC3(CCN(c4cncc5ccc(OCCNCC(F)(F)F)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-3af0740c-3
0.661

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

PET-UNK-14142a25-2
0.661

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

PET-UNK-14142a25-11
0.661

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

EDJ-MED-40e596c8-4
0.655

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

EDJ-MED-3af0740c-4
0.645

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

EDJ-MED-0d144977-3
0.643

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

EDJ-MED-cc48ee33-7
0.643

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

EDJ-MED-0d144977-2
0.640

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

EDG-MED-b1ef7fe3-4
0.639

View
O=C1c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1nncs1

PET-UNK-6af7266d-3
0.631

View
O=C1c2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1nncs1

PET-UNK-6af7266d-1
0.631

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

PET-UNK-37c7074c-1
0.631

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

PET-UNK-37c7074c-3
0.631

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

PET-UNK-37c7074c-2
0.631

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

PET-UNK-37c7074c-4
0.631

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

EDJ-MED-40e596c8-5
0.628

View
Cn1nccc1C(=O)N1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-cc48ee33-2
0.626

View
O=C1c2ccc(Cl)cc2[C@@]2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1nnco1

PET-UNK-aa57768f-1
0.625

View
O=C1c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)CN1Cc1nnco1

PET-UNK-aa57768f-7
0.625

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

LUO-POS-8c3e556a-1
0.624

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

LUO-POS-8c3e556a-2
0.624

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

EDG-MED-b1ef7fe3-1
0.624

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

MIK-ENA-434a856c-1
0.619

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

EDJ-MED-4cb9dd84-2
0.619

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

MIK-ENA-93ef1e28-1
0.619

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

EDG-MED-b1ef7fe3-3
0.619

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

EDJ-MED-0d144977-1
0.614

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

PET-UNK-aa57768f-5
0.613

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

PET-UNK-aa57768f-11
0.613

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

EDG-MED-b1ef7fe3-2
0.611

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

EDJ-MED-b6c6ee2b-6
0.611

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

EDJ-MED-0d144977-5
0.609

View
Cn1ncnc1CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

EDJ-MED-0d144977-4
0.609

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

ALP-POS-ecbed2ba-14
0.605

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

LUO-POS-e1dab717-2
0.605

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

EDJ-MED-976a33d5-1
0.605

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

MAT-POS-576f7758-2
0.605

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

MAT-POS-e48723dc-2
0.605

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

MAT-POS-e48723dc-1
0.605

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

MAT-POS-38eb6498-6
0.600

View
O=C1c2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)CN1C1(C(=O)NCC2CC2)CC1

EDJ-MED-59d5ca70-1
0.597

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

VLA-UNK-61877630-5
0.596

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

VLA-UNK-8e615992-2
0.596

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

ALP-POS-c3a90b22-1
0.595

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

EDJ-MED-98c0a822-3
0.595

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

ALP-POS-afe0272e-2
0.595

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

MAT-POS-ddfe83c6-1
0.586

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

ALP-POS-c3a90b22-3
0.585

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

EDJ-MED-33064c06-13
0.585

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

EDJ-MED-98c0a822-4
0.585

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

EDJ-MED-7d88f880-1
0.585

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

PET-UNK-aa57768f-6
0.584

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

PET-UNK-aa57768f-12
0.584

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

MAT-POS-e75f6e44-1
0.578

View
NC1(CNC(=O)CN2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

MAT-POS-e75f6e44-5
0.578

View
O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1(F)CCC1

MAT-POS-e75f6e44-15
0.576

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

EDJ-MED-9f4ac58c-6
0.576

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

VLA-UNK-61877630-4
0.574

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

VLA-UNK-8e615992-1
0.574

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

PET-UNK-4c71d490-3
0.573

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

PET-UNK-4c71d490-7
0.573

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

MAT-POS-e75f6e44-2
0.573

View
O=C(CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1(O)CCC1

MAT-POS-e75f6e44-17
0.568

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

ALP-POS-c3a90b22-9
0.566

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

EDJ-MED-33064c06-11
0.566

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

MAT-POS-69786b79-4
0.563

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

MAT-POS-e75f6e44-12
0.563

View

Discussion:

Contributor: Ed J Griffen, MedChemica Consultancy Ltd - Mon, 07 Feb 2022 16:01:33 +0000