Molecule Details

EDJ-MED-dfa1d800-5 View Submission
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OCCN6CC(F)(F)C6)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1
Molecular Properties
SMILES:
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(OCCN6CC(F)(F)C6)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1
MW: 609.2
Fraction sp3: 0.42
HBA: 6
HBD: 1
Rotatable Bonds: 7
TPSA: 95.08
cLogP: 3.63
Covalent Warhead: ✗
Covalent Fragment: ✗
Order Status
Ordered: 2021-12-21
Synthesis Location: moonshot
Shipped: synthesis in progress

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

EDJ-MED-dfa1d800-4
0.888

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

EDJ-MED-dfa1d800-1
0.878

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

EDJ-MED-dfa1d800-2
0.849

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

EDJ-MED-4138fde9-5
0.842

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

EDJ-MED-dfa1d800-3
0.835

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

LUO-POS-e1dab717-8
0.814

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

EDJ-MED-4138fde9-6
0.782

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

EDJ-MED-5cd3920d-3
0.781

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

LUO-POS-e1dab717-6
0.765

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

LUO-POS-e1dab717-4
0.735

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

EDJ-MED-5cd3920d-4
0.720

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

EDJ-MED-b6c6ee2b-7
0.709

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

EDJ-MED-976a33d5-1
0.655

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

MAT-POS-576f7758-2
0.655

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

LUO-POS-e1dab717-2
0.655

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

MAT-POS-e48723dc-1
0.655

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

MAT-POS-e48723dc-2
0.655

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

ALP-POS-c3a90b22-1
0.618

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

EDJ-MED-98c0a822-3
0.618

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

MAT-POS-38eb6498-4
0.612

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

EDJ-MED-b6c6ee2b-5
0.612

View
CNC(=O)C1(N2CC3(CCN(c4cncc5cc(S(C)(=N)=O)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-7d88f880-2
0.602

View
CNC(=O)C1(N2CC3(CCN(c4cncc5cc(S(C)(=O)=O)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

LUO-POS-e1dab717-10
0.594

View
CNC(=O)C1(N2CC3(CCN(c4cncc5cc(S(C)(=O)=O)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-33064c06-7
0.594

View
CNC(=O)C1(N2CC3(CCN(c4cncc5cc(S(C)(=O)=O)ccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-976a33d5-2
0.594

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

EDJ-MED-33064c06-11
0.589

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

ALP-POS-c3a90b22-9
0.589

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

PET-UNK-14142a25-3
0.575

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

LUO-POS-e1dab717-14
0.575

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

PET-UNK-14142a25-12
0.575

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

MAT-POS-ddfe83c6-1
0.571

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

EDJ-MED-4138fde9-3
0.571

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

ALP-POS-c3a90b22-3
0.570

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

EDJ-MED-33064c06-13
0.570

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

EDJ-MED-98c0a822-4
0.570

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

EDJ-MED-59d5ca70-1
0.569

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

EDJ-MED-468565e0-5
0.554

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

LUO-POS-e1dab717-7
0.547

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

LUO-POS-8c3e556a-1
0.540

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

EDG-MED-b1ef7fe3-1
0.540

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

LUO-POS-8c3e556a-2
0.540

View
CNC(=O)C1(N2CC3(CCN(c4cncc5c4CCCC5)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-d4864bdc-2
0.539

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

EDJ-MED-3af0740c-2
0.538

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

EDJ-MED-4138fde9-4
0.531

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

PET-UNK-4c71d490-4
0.527

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

PET-UNK-4c71d490-8
0.527

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

EDJ-MED-b6c6ee2b-1
0.522

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

MAT-POS-38eb6498-3
0.522

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

EDJ-MED-3af0740c-3
0.520

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

EDJ-MED-b6c6ee2b-6
0.519

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

EDG-MED-b1ef7fe3-2
0.519

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

MIK-ENA-30ee93be-1
0.503

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

MAT-POS-38eb6498-6
0.500

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

LUO-POS-e1dab717-5
0.500

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

MIK-ENA-434a856c-1
0.492

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

MIK-ENA-93ef1e28-1
0.492

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

EDJ-MED-4cb9dd84-2
0.492

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

MIK-ENA-26b331e0-1
0.490

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

EDJ-MED-468565e0-4
0.490

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

EDJ-MED-b6c6ee2b-2
0.485

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

ALP-POS-c3a90b22-5
0.485

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

PET-UNK-14142a25-10
0.481

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

LUO-POS-9931618f-1
0.481

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

PET-UNK-14142a25-1
0.481

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

MIK-ENA-37e0b697-1
0.481

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

LUO-POS-9931618f-2
0.481

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

MIK-ENA-794411b8-1
0.481

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

EDJ-MED-8bb691af-8
0.481

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

EDJ-MED-468565e0-1
0.479

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

EDJ-MED-4138fde9-1
0.476

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

PET-UNK-4c71d490-6
0.474

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

PET-UNK-4c71d490-2
0.474

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

EDJ-MED-468565e0-2
0.473

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

JOH-MSK-4bb3d434-1
0.473

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

EDJ-MED-fed7ac0b-2
0.471

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

LUO-POS-e1dab717-3
0.470

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

MAT-POS-1a788f51-1
0.465

View
CNC(=O)C1(N2C[C@@]3(C(=O)N(c4cncc5ccccc45)CCN3C)c3cc(Cl)ccc3C2=O)CC1

PET-UNK-14142a25-9
0.463

View
CNC(=O)C1(N2CC3(C(=O)N(c4cncc5ccccc45)CCN3C)c3cc(Cl)ccc3C2=O)CC1

PET-UNK-14142a25-18
0.463

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

MAT-POS-1a788f51-3
0.463

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

MAT-POS-853c0ffa-19
0.462

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

EDJ-MED-468565e0-3
0.461

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

MAT-POS-1a788f51-4
0.460

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

EDG-MED-b1ef7fe3-3
0.459

View
CNC(=O)C1(N2C[C@@]3(C(=O)N(c4cncc5ccccc45)CC3(F)F)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-7e491f08-2
0.459

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

MAT-POS-1a788f51-2
0.459

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

EDG-MED-b1ef7fe3-4
0.458

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

PET-UNK-14142a25-14
0.453

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

PET-UNK-14142a25-5
0.453

View
CN(C)CCOc1ccc2cncc(N3CCC4(CCS(=O)(=O)c5ccc(Cl)cc54)C3=O)c2c1

EDJ-MED-d4864bdc-4
0.453

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

MAT-POS-ddfe83c6-6
0.451

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

MAT-POS-40ad851a-4
0.450

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
0.447

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

PET-UNK-c6bcc80b-13
0.447

View
COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(OCCN(C)C)cc45)C3=O)C2)CC1

MAT-POS-853c0ffa-10
0.446

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

MAT-POS-40ad851a-5
0.444

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
0.443

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
0.443

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

MAT-POS-853c0ffa-9
0.443

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

MAT-POS-38eb6498-1
0.443

View

Discussion:

Contributor: Ed J Griffen, MedChemica Consultancy Ltd - Mon, 20 Dec 2021 16:08:43 +0000