Molecule Details

EDG-MED-90036822-31 View Submission
O=C(Cc1ncc[nH]1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21
Molecular Properties
SMILES:
O=C(Cc1ncc[nH]1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21
MW: 461.13
Fraction sp3: 0.17
HBA: 5
HBD: 3
Rotatable Bonds: 5
TPSA: 109.0
cLogP: 3.59
Covalent Warhead: ✗
Covalent Fragment: ✗

Dipeptide

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

EDG-MED-971238d3-4

View

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

EDG-MED-90036822-82
0.816

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

EDG-MED-90036822-13
0.745

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

VLA-UCB-34f3ed0c-4
0.743

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

EDG-MED-90036822-2
0.737

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

EDG-MED-90036822-49
0.736

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

EDG-MED-90036822-62
0.735

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

EDG-MED-90036822-100
0.730

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

EDG-MED-90036822-50
0.729

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

EDG-MED-90036822-21
0.725

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

EDG-MED-90036822-61
0.712

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

EDG-MED-90036822-41
0.709

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

EDG-MED-90036822-34
0.709

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

EDG-MED-90036822-9
0.709

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

EDG-MED-90036822-86
0.704

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

EDG-MED-90036822-56
0.702

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

EDG-MED-90036822-45
0.685

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

EDG-MED-90036822-18
0.679

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

EDG-MED-90036822-68
0.676

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

EDG-MED-90036822-59
0.676

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

EDG-MED-90036822-58
0.676

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

EDG-MED-90036822-93
0.676

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

EDG-MED-90036822-15
0.670

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

EDG-MED-90036822-5
0.670

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

EDG-MED-90036822-72
0.667

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

EDG-MED-90036822-66
0.667

View
O=C(Cc1ccc(-n2cnnn2)cc1)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-dbbfd3db-1
0.664

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

ALP-UNI-dbbfd3db-5
0.664

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

EDG-MED-90036822-57
0.664

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

EDG-MED-90036822-106
0.664

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

EDG-MED-90036822-96
0.664

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

EDG-MED-90036822-29
0.663

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

EDG-MED-90036822-28
0.663

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

EDG-MED-90036822-63
0.663

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

EDG-MED-90036822-89
0.661

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

EDG-MED-90036822-54
0.661

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

EDG-MED-90036822-43
0.658

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

EDG-MED-90036822-24
0.657

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

EDG-MED-90036822-107
0.655

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

EDG-MED-90036822-4
0.654

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

EDG-MED-90036822-16
0.654

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

EDG-MED-90036822-44
0.654

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

EDG-MED-90036822-47
0.654

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

EDG-MED-90036822-48
0.654

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

EDG-MED-90036822-3
0.654

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

EDG-MED-90036822-17
0.654

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

EDG-MED-90036822-88
0.652

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

EDG-MED-90036822-11
0.651

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

EDG-MED-90036822-10
0.651

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

EDG-MED-90036822-97
0.647

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

EDG-MED-90036822-32
0.645

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

EDG-MED-90036822-87
0.645

View
Cc1nc2cc[nH]n2c(=O)c1CC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-dbbfd3db-17
0.645

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

MAT-POS-2905de8c-2
0.644

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

EDG-MED-90036822-109
0.643

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

ALP-UNI-dbbfd3db-10
0.643

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

KAD-UNI-8a629cb0-40
0.643

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

ALP-UNI-dbbfd3db-7
0.643

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

EDG-MED-90036822-73
0.643

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

EDG-MED-90036822-84
0.642

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

EDG-MED-90036822-27
0.640

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

EDJ-MED-6864a934-5
0.640

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

ALP-UNI-dbbfd3db-3
0.638

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

KAD-UNI-8a629cb0-13
0.638

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

EDJ-MED-6864a934-1
0.636

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

EDG-MED-90036822-33
0.633

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

EDG-MED-90036822-80
0.633

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

ALP-UNI-dbbfd3db-18
0.632

View
O=C1NCCN1CC(F)(F)C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-71
0.632

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

EDG-MED-90036822-51
0.631

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

EDG-MED-90036822-67
0.628

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

EDJ-MED-6864a934-10
0.627

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

EDG-MED-90036822-37
0.627

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

EDJ-MED-6864a934-3
0.626

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

EDG-MED-90036822-85
0.625

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

EDG-MED-90036822-102
0.625

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

ALP-UNI-dbbfd3db-8
0.624

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

ALP-UNI-dbbfd3db-2
0.623

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

EDG-MED-90036822-60
0.623

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

EDG-MED-90036822-81
0.623

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

EDG-MED-90036822-36
0.623

View
O=C(Nc1cncc2ccccc12)[C@]1(OCc2ncc[nH]2)CCOc2ccc(Cl)cc21

EDG-MED-4c68219f-17
0.623

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C(F)(F)CN1CC(O)C1

EDG-MED-90036822-40
0.621

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

EDG-MED-90036822-76
0.619

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

EDG-MED-90036822-77
0.619

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
0.619

View
O=C(Nc1cncc2ccccc12)[C@@]1(NCCc2ccccn2)CCOc2ccc(Cl)cc21

EDJ-MED-6d9ff7d0-5
0.619

View
N#Cc1ccc(C(=O)NCC(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1

ALP-UNI-dbbfd3db-14
0.619

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

EDG-MED-90036822-65
0.617

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

EDG-MED-90036822-20
0.617

View
O=C(Cn1ncn2nccc2c1=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-8a629cb0-37
0.617

View
O=C(Cn1ncn2nccc2c1=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-dbbfd3db-9
0.617

View
O=C(N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cnc2n[nH]nc2c1

EDJ-MED-6864a934-7
0.615

View
CS(=O)(=O)CCN[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-6d9ff7d0-9
0.615

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

EDG-MED-90036822-79
0.614

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

EDG-MED-90036822-83
0.614

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

EDG-MED-90036822-99
0.614

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

EDG-MED-90036822-101
0.614

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

ALP-UNI-dbbfd3db-12
0.613

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

EDJ-MED-6864a934-2
0.612

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

EDG-MED-90036822-95
0.612

View

Discussion:

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