Molecule Details

ALP-POS-67d5babe-3 View Submission
CS(=O)(=O)CC1CCCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1
Molecular Properties
SMILES:
CS(=O)(=O)CC1CCCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1
MW: 555.16
Fraction sp3: 0.39
HBA: 6
HBD: 1
Rotatable Bonds: 6
TPSA: 105.67
cLogP: 4.22
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC2CS(=O)(=O)CC2C1

KAD-UNI-80f122c8-3

View

NC(=O)NC[C@@H]1CCCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1

EDJ-MED-d203f206-27
0.788

View
CS(=O)(=O)CC1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-POS-67d5babe-4
0.784

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@H](O)C1

EDJ-MED-d203f206-43
0.765

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@@H](O)C1

EDJ-MED-d203f206-26
0.765

View
CN(C1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1)S(C)(=O)=O

KAD-UNI-8a629cb0-17
0.737

View
CN(C1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1)S(C)(=O)=O

ALP-UNI-76695c4f-8
0.737

View
CN(C1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1)S(C)(=O)=O

ALP-UNI-3496895b-9
0.737

View
CN(C1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1)S(C)(=O)=O

ALP-UNI-8e43a71e-9
0.737

View
CN(C1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1)S(C)(=O)=O

KAD-UNI-80f122c8-5
0.737

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC[C@@H](O)[C@H](CO)C1

EDJ-MED-d203f206-40
0.711

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCCC2(C1)[C@@H](O)C[C@H]2O

EDJ-MED-d203f206-10
0.697

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@@H]1CO

EDJ-MED-d203f206-41
0.692

View
CN1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1C#N

EDG-MED-ba1ac7b9-14
0.691

View
CC1CN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCN1CCO

EDG-MED-ba1ac7b9-25
0.691

View
N#C[C@@H]1CN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CCO1

EDJ-MED-d203f206-25
0.689

View
NC(=O)[C@]1(O)CCCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)C1

EDJ-MED-d203f206-39
0.689

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@@H](c2nnn[nH]2)C1

EDJ-MED-d203f206-21
0.688

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC[S+]([O-])CC1

EDJ-MED-d203f206-37
0.681

View
CC1OCCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-7
0.681

View
NC(=O)[C@H]1CCCN1C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-d203f206-22
0.678

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC(N2CCC(O)C2)C1

EDG-MED-ba1ac7b9-4
0.677

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1[C@H](CO)CCC[C@@H]1CO

EDJ-MED-d203f206-19
0.675

View
CN(CCO)C1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

EDG-MED-ba1ac7b9-28
0.675

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC2CS(=O)(=O)CC2C1

ALP-UNI-76695c4f-4
0.675

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC2CS(=O)(=O)CC2C1

KAD-UNI-80f122c8-3
0.675

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC[C@H]2CS(=O)(=O)C[C@@H]2C1

KAD-UNI-8a629cb0-7
0.675

View
O=C1NC(=O)[C@@H]2CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)CC[C@H]12

EDJ-MED-d203f206-35
0.675

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC1CO

EDG-MED-ba1ac7b9-2
0.672

View
CC1CN(C)CCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-15
0.667

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@@](O)(CO)C1

EDJ-MED-d203f206-9
0.667

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(C2CCCOC2)CC1

EDG-MED-ba1ac7b9-31
0.667

View
CCN1CCN(C2CN(C(=O)CC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)CC1

ALP-UNI-8e43a71e-6
0.664

View
CCN1CCN(C2CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)CC1

KAD-UNI-8a629cb0-15
0.664

View
CCN1CCN(C2CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)CC1

ALP-UNI-3496895b-6
0.664

View
CCN1CCN(C2CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)CC1

ALP-UNI-76695c4f-7
0.664

View
CCN1CCN(C2CN(C(=O)CC3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C2)CC1

KAD-UNI-80f122c8-4
0.664

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC(c2nn[nH]n2)CC1

ALP-POS-2da19ca7-5
0.664

View
O=C(C[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC(c2nn[nH]n2)CC1

ALP-POS-5bb456a5-6
0.664

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC(c2nn[nH]n2)CC1

ALP-POS-5bb456a5-5
0.664

View
NC(=O)C[C@H]1CCCN1C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-d203f206-8
0.661

View
CC12CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)CC1(C)C(=O)NC2=O

ALP-UNI-76695c4f-10
0.661

View
C[C@@]12CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C[C@@]1(C)C(=O)NC2=O

KAD-UNI-8a629cb0-31
0.661

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

EDJ-MED-d203f206-36
0.656

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(C2CCOCC2)CC1

EDG-MED-ba1ac7b9-32
0.656

View
CNC(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-5d65ec79-2
0.655

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

MAT-POS-f9802937-5
0.655

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

MAT-POS-f9802937-6
0.655

View
Cn1nnnc1C1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-UNI-76695c4f-2
0.654

View
Cn1nnnc1C1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-POS-2da19ca7-4
0.654

View
Cn1nnnc1C1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

KAD-UNI-8a629cb0-5
0.654

View
NC(=O)C1CCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-1
0.653

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCO[C@H](Cn2ccnn2)C1

EDJ-MED-d203f206-24
0.649

View
C[C@@H](C(N)=O)N1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

KAD-UNI-8a629cb0-8
0.648

View
CC(C(N)=O)N1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-UNI-76695c4f-5
0.648

View
CCC(CO)N1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

EDG-MED-ba1ac7b9-5
0.648

View
CN1C[C@@H]2C[C@H]1CN2C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-13
0.648

View
CS(=O)(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-1
0.646

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(C2CCOC2)CC1

ALP-POS-5bb456a5-7
0.646

View
O=C(C[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(C2CCOC2)CC1

ALP-POS-5bb456a5-8
0.646

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(C2CCOC2)CC1

ALP-POS-2da19ca7-2
0.646

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(C2CCOC2)CC1

EDG-MED-ba1ac7b9-33
0.646

View
O=C(O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-58fba2bc-1
0.643

View
CC[C@@H](O)CN1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

KAD-UNI-8a629cb0-33
0.643

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@H]1[C@@H](O)CO

EDJ-MED-d203f206-15
0.643

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC[C@@H](CO)[C@H]1CO

EDJ-MED-d203f206-42
0.643

View
CCNC(=O)CN1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-POS-2da19ca7-1
0.643

View
CCNC(=O)CN1CCN(C(=O)C[C@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-POS-5bb456a5-10
0.643

View
O=C(O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-45b13633-4
0.643

View
CCNC(=O)CN1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-POS-5bb456a5-9
0.643

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

EDG-MED-971238d3-10
0.643

View
CS(=O)(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-4
0.640

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(CCCO)CC1

ALP-UNI-8e43a71e-8
0.640

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(CCCO)CC1

ALP-UNI-3496895b-8
0.640

View
NC(=O)[C@H]1CCCCN1C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-d203f206-30
0.640

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCOC[C@@H]1CO

EDJ-MED-d203f206-38
0.640

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC(Cc2nn[nH]n2)CC1

ALP-UNI-8e43a71e-11
0.638

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC(Cc2nn[nH]n2)CC1

ALP-UNI-3496895b-11
0.638

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CC(=O)N2CCOC[C@H]2C1

EDJ-MED-d203f206-32
0.638

View
CC(=O)N1CC2CC1CN2C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-76695c4f-6
0.637

View
CC(=O)N1CC2CC1CN2C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-80f122c8-2
0.637

View
CC(=O)N1CC2CC1CN2C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-8e43a71e-3
0.637

View
CC(=O)N1CC2CC1CN2C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-3496895b-3
0.637

View
CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-8a629cb0-10
0.637

View
CN(C)C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-5d65ec79-1
0.635

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

MAT-POS-f9802937-3
0.635

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

MAT-POS-f9802937-4
0.635

View
COC(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-45b13633-5
0.635

View
NC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-8a629cb0-42
0.634

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCCC1Cn1ccnc1

EDG-MED-ba1ac7b9-21
0.634

View
C[C@H]1CN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)[C@H](C)CN1CCO

EDG-MED-ba1ac7b9-26
0.633

View
CC1CN(CCO)CCN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-27
0.633

View
N#CCCN1CCN(C(=O)CC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-UNI-8e43a71e-7
0.630

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(CC(F)(F)CO)CC1

ALP-UNI-8e43a71e-10
0.630

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(CC(F)(F)CO)CC1

ALP-UNI-76695c4f-9
0.630

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(CC(F)(F)CO)CC1

ALP-UNI-3496895b-10
0.630

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCN(CC(F)(F)CO)CC1

KAD-UNI-8a629cb0-21
0.630

View
N#CCCN1CCN(C(=O)C[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-UNI-3496895b-7
0.630

View
O=C(C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NC1CCCOC1

JAG-UCB-706446eb-7
0.629

View
CC1Cn2nccc2CN1C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-18
0.628

View
O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC2C1CCCN2CCO

ALP-UNI-8e43a71e-2
0.623

View

Discussion:

Contributor: Alpha Lee, PostEra - Wed, 12 May 2021 00:43:12 +0000