Molecule Details

EDG-MED-90036822-97 View Submission
CN1CCC([C@@H](O)CC(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1
Molecular Properties
SMILES:
CN1CCC([C@@H](O)CC(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1
MW: 522.2
Fraction sp3: 0.39
HBA: 6
HBD: 3
Rotatable Bonds: 6
TPSA: 103.79
cLogP: 3.71
Covalent Warhead: ✗
Covalent Fragment: ✗

Long aliphatic chain

Dipeptide

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

EDG-MED-971238d3-4

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

EDG-MED-90036822-13
0.709

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

EDG-MED-90036822-9
0.708

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

EDG-MED-90036822-2
0.702

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O=C(CCN1CCC(F)C1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-109
0.702

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

EDG-MED-90036822-100
0.695

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

EDG-MED-90036822-61
0.694

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

EDG-MED-90036822-34
0.692

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

EDG-MED-90036822-21
0.692

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

EDG-MED-90036822-68
0.691

View
O=C(CCn1ccnc1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-54
0.690

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

EDG-MED-90036822-83
0.688

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

EDG-MED-90036822-86
0.686

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

EDG-MED-90036822-62
0.685

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

EDG-MED-90036822-88
0.681

View
O=C(CN1CCN(C2CC2)C1=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-8a629cb0-13
0.681

View
O=C(CN1CCN(C2CC2)C1=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-dbbfd3db-3
0.681

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

EDG-MED-90036822-29
0.679

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

EDG-MED-90036822-28
0.679

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

EDG-MED-90036822-15
0.670

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

EDG-MED-90036822-56
0.670

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

EDG-MED-90036822-18
0.664

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

VLA-UCB-34f3ed0c-4
0.664

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

EDG-MED-90036822-58
0.661

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

EDG-MED-90036822-59
0.661

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

EDG-MED-90036822-43
0.658

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

EDG-MED-90036822-78
0.655

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

EDG-MED-90036822-16
0.655

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

EDG-MED-90036822-17
0.655

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

EDG-MED-90036822-10
0.651

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

EDG-MED-90036822-11
0.651

View
Cn1ccnc1CC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-41
0.650

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

EDG-MED-90036822-57
0.649

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

EDG-MED-90036822-96
0.649

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

EDG-MED-90036822-80
0.649

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

EDG-MED-90036822-63
0.648

View
O=C(Cc1ncc[nH]1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-31
0.647

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

EDG-MED-90036822-108
0.647

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

EDG-MED-90036822-99
0.643

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

EDG-MED-90036822-101
0.643

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H](O)C1(O)CCC1

EDJ-MED-6864a934-10
0.643

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

EDG-MED-90036822-37
0.643

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

EDG-MED-90036822-24
0.642

View
O=C(CCc1ncc[nH]1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-82
0.641

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

EDG-MED-90036822-102
0.640

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

EDG-MED-90036822-5
0.640

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

EDG-MED-90036822-3
0.640

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

EDG-MED-90036822-4
0.640

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

EDG-MED-90036822-47
0.640

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

EDG-MED-90036822-48
0.640

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

EDG-MED-90036822-50
0.638

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

EDG-MED-90036822-60
0.638

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

EDG-MED-90036822-74
0.638

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

EDG-MED-90036822-75
0.638

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

EDG-MED-90036822-66
0.637

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
0.635

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

EDG-MED-90036822-106
0.635

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

EDG-MED-90036822-33
0.634

View
Cn1c(=O)ccn(CC(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c1=O

ALP-UNI-dbbfd3db-18
0.633

View
O=C(CCc1c[nH]cn1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-93
0.632

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

EDG-MED-90036822-51
0.632

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

EDG-MED-90036822-73
0.629

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

EDG-MED-90036822-94
0.629

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

EDG-MED-90036822-49
0.629

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

MAT-POS-2905de8c-2
0.629

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

EDG-MED-90036822-95
0.627

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

EDG-MED-90036822-27
0.627

View
O=C(Cn1nnc(-c2ccccc2)n1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-dbbfd3db-8
0.625

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

EDG-MED-90036822-14
0.625

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

EDG-MED-90036822-44
0.625

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

EDG-MED-90036822-81
0.624

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

EDG-MED-90036822-36
0.624

View
O=C(CC1CCC2(CNC2)CO1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-89
0.620

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

ALP-UNI-dbbfd3db-15
0.619

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

EDG-MED-90036822-65
0.619

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

EDG-MED-90036822-110
0.619

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

EDG-MED-90036822-87
0.617

View
O=C(Cn1cc(Cl)c(=O)[nH]c1=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-dbbfd3db-10
0.617

View
O=C(Cn1cnc(C(F)(F)F)n1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-dbbfd3db-7
0.617

View
O=C(Cn1cc(Cl)c(=O)[nH]c1=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-8a629cb0-40
0.617

View
Cc1c(O)c(=O)ccn1CC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-dbbfd3db-12
0.615

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

EDG-MED-90036822-25
0.613

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

EDG-MED-90036822-105
0.613

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cn(CC2CNC2)nn1

EDG-MED-90036822-6
0.612

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

EDG-MED-90036822-98
0.610

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

EDJ-MED-6864a934-1
0.609

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

EDG-MED-90036822-26
0.608

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

EDG-MED-90036822-64
0.608

View
NC(=O)c1ccc(OCC(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1

ALP-UNI-dbbfd3db-5
0.608

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

EDG-MED-90036822-77
0.607

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

EDG-MED-90036822-76
0.607

View
Cc1nc2n(n1)C[C@H](C(=O)N[C@@]1(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc31)CC2

ALP-UNI-dbbfd3db-4
0.605

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

EDG-MED-90036822-38
0.603

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

EDG-MED-90036822-19
0.603

View
Cn1ncc2c(=O)n(CC(=O)N[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)cnc21

ALP-UNI-dbbfd3db-16
0.603

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

EDJ-MED-6864a934-3
0.600

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)(F)c1ncc[nH]1

EDG-MED-90036822-45
0.600

View
N#CCn1nccc1C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-6864a934-5
0.600

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

EDG-MED-90036822-84
0.600

View
O=C(Cn1nc2n(c(=O)c1=O)CCC2)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-dbbfd3db-2
0.598

View
N#CCn1ccc(C(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)n1

EDJ-MED-6864a934-9
0.598

View

Discussion:

Contributor: Ed Griffen, MedChemica - Mon, 30 Nov 2020 20:45:02 +0000