Molecule Details

EDJ-MED-6864a934-10 View Submission
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H](O)C1(O)CCC1
Molecular Properties
SMILES:
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H](O)C1(O)CCC1
MW: 481.14
Fraction sp3: 0.32
HBA: 6
HBD: 4
Rotatable Bonds: 5
TPSA: 120.78
cLogP: 2.9
Covalent Warhead: ✗
Covalent Fragment: ✗

Long aliphatic chain

Dipeptide

C[C@H](O)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-28
0.804

View
C[C@@H](O)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-29
0.804

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)F

EDG-MED-90036822-63
0.785

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H](O)CF

EDG-MED-90036822-16
0.771

View
NC[C@@H](F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-3
0.771

View
NC[C@H](F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-4
0.771

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(O)CF

EDG-MED-90036822-17
0.771

View
C[C@@H](N)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-11
0.768

View
C[C@H](N)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-10
0.768

View
CC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-86
0.758

View
CC(O)C(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-37
0.755

View
C[C@@H](C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N(C)C

EDG-MED-90036822-47
0.753

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)CO

EDG-MED-90036822-15
0.753

View
C[C@H](C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N(C)C

EDG-MED-90036822-48
0.753

View
N[C@H](CF)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-5
0.753

View
COC(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-33
0.745

View
CC(C#N)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-80
0.745

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(O)CCF

EDG-MED-90036822-51
0.740

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)C(O)C1CCC1

EDG-MED-90036822-99
0.735

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)C(O)C1CC1

EDG-MED-90036822-78
0.733

View
CCN(CC)CC(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-102
0.733

View
O=C(CO)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-13
0.726

View
COCC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-34
0.724

View
NCC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-2
0.719

View
CC1CC1C(O)C(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-94
0.718

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(O)C1CC(F)(F)C1

EDG-MED-90036822-101
0.718

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cc(CO)cc(CO)c1

EDJ-MED-6864a934-1
0.713

View
CC(C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)n1ccnc1

EDG-MED-90036822-60
0.712

View
NC(C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1ccccc1F

EDG-MED-90036822-90
0.712

View
O=C(CCF)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-100
0.711

View
N[C@H]1C[C@@H](C(F)C(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1

EDG-MED-90036822-35
0.709

View
CNCC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-9
0.707

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)C(O)CC1CC1

EDG-MED-90036822-108
0.705

View
CC(NC(=O)C1CCC1)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-dbbfd3db-15
0.705

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1(F)COC1

EDG-MED-90036822-24
0.704

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)C1CCNCC1

EDG-MED-90036822-95
0.698

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)n1ccnc1

EDG-MED-90036822-36
0.695

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)CC1CNC1

EDG-MED-90036822-81
0.695

View
O=C(CN1CCC1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-61
0.693

View
NC(C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cccc(F)c1

EDG-MED-90036822-91
0.692

View
CNC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-2905de8c-2
0.691

View
CN(C)CC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-21
0.690

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)c1cn[nH]c1

EDG-MED-90036822-8
0.689

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)c1cnc[nH]1

EDG-MED-90036822-20
0.689

View
Cn1ccnc1C(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-19
0.685

View
CC(O)CNCC(F)(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-38
0.685

View
O=C(CCF)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-44
0.683

View
N#CCC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-56
0.683

View
CN(C)CCC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-62
0.683

View
Cn1cnc(C(F)C(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c1

EDG-MED-90036822-25
0.682

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cn[nH]c1F

EDG-MED-90036822-66
0.680

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cc(F)n[nH]1

EDG-MED-90036822-72
0.680

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(O)CCN1CCOCC1

EDG-MED-90036822-14
0.679

View
Cn1cncc1C(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-26
0.676

View
NC(CF)CCC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-58
0.673

View
N[C@H](CF)CCC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-59
0.673

View
CN(C)CC(F)(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-87
0.673

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1n[nH]cc1F

EDG-MED-90036822-32
0.673

View
CN(CC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CC1

EDG-MED-90036822-68
0.673

View
N#CC(F)(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-84
0.670

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1C2CCCN21

EDG-MED-90036822-73
0.670

View
CN1CCC(C(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1

EDG-MED-90036822-83
0.670

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)(F)CNCCCO

EDG-MED-90036822-52
0.667

View
NC(=O)CNCC(F)(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-1
0.667

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1C[C@@H](O)[C@H](F)C1

EDG-MED-90036822-85
0.667

View
COCCNCC(F)(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-46
0.664

View
O=C(Cc1cc[nH]n1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

VLA-UCB-34f3ed0c-4
0.660

View
NC(CCC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)F

EDG-MED-90036822-57
0.660

View
O=C(Nc1cncc2ccccc12)[C@]1(NC(=O)[C@H]2C[C@@](F)(CO)C2)CCOc2ccc(Cl)cc21

EDG-MED-90036822-76
0.660

View
O=C(Nc1cncc2ccccc12)[C@]1(NC(=O)[C@H]2C[C@](F)(CO)C2)CCOc2ccc(Cl)cc21

EDG-MED-90036822-77
0.660

View
NC(CCF)CCC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-96
0.660

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)(F)c1cnc[nH]1

EDG-MED-90036822-67
0.654

View
Cc1[nH]nc(C(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c1F

EDG-MED-90036822-79
0.654

View
NCC(OCC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)(F)F

EDG-MED-90036822-27
0.651

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)(F)CNC1CC1

EDG-MED-90036822-105
0.651

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1c[nH]n2ccnc12

EDJ-MED-6864a934-3
0.651

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cc(F)c[nH]1

EDG-MED-90036822-107
0.651

View
CC(CO)NCC(F)(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-39
0.649

View
NCC1CC2(C1)CC(C(=O)N[C@@]1(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc31)C2

EDG-MED-90036822-103
0.648

View
NCC(CCF)CC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-88
0.648

View
CN1CC(F)CC1C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-74
0.648

View
CN1C[C@H](F)C[C@H]1C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-75
0.648

View
CCn1cnc(C(F)C(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c1

EDG-MED-90036822-53
0.646

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CN(CC(F)F)C1

EDG-MED-90036822-64
0.645

View
O=C(Cn1ccnc1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-18
0.645

View
NCCC(F)(F)CC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-106
0.645

View
O=C1CCC(CN[C@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1

EDJ-MED-6d9ff7d0-8
0.645

View
CN1CCC([C@@H](O)CC(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

EDG-MED-90036822-97
0.643

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CN(CCF)C1

EDG-MED-90036822-65
0.642

View
CCN(C)CC(F)(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-110
0.642

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)(F)CNC1COC1

EDG-MED-90036822-30
0.640

View
Cc1cncn1CC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-43
0.639

View
O=C(Cc1cnc[nH]1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-49
0.639

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1nccn2ccnc12

EDJ-MED-6864a934-4
0.636

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cc2n(n1)CCO2

EDJ-MED-6864a934-2
0.636

View
O=C(Nc1cncc2ccccc12)[C@@]1(NCc2ccccn2)CCOc2ccc(Cl)cc21

EDJ-MED-6d9ff7d0-6
0.636

View
O=C(Cc1c[nH]cn1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-50
0.633

View
O=C(NC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CCC(C(=O)N2CCCC2)O1

MAT-POS-24589f88-11
0.632

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CCCN1CC(F)F

EDG-MED-90036822-98
0.632

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CCC(C(=O)N2CCCC2)O1

ALP-UNI-dbbfd3db-6
0.632

View

Discussion:

Contributor: Ed J Griffen, MedChemica Ltd - Tue, 19 Jan 2021 17:05:32 +0000