Molecule Details

HOL-KAN-cddebf5c-1 View Submission
CC(C)C(NCC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1
Molecular Properties
SMILES:
CC(C)C(NCC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1
MW: 547.24
Fraction sp3: 0.52
HBA: 9
HBD: 4
Rotatable Bonds: 11
TPSA: 149.21
cLogP: 2.07
Covalent Warhead: ✗
Covalent Fragment: ✗

aniline

aniline

carbamate include di-substitued N

acetal

Long aliphatic chain

analine

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1

KEI-TRE-fa9ada3e-19
0.664

View
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccncc1

ARI-TAT-5792557e-19
0.568

View
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)CCCC2

ARI-TAT-5792557e-20
0.540

View
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCC2

ARI-TAT-5792557e-23
0.535

View
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)OCCC2

ARI-TAT-5792557e-21
0.531

View
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOCC1)S(=O)(=O)c1ccc2c(c1)CCCC2

ARI-TAT-5792557e-22
0.350

View
CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc2c(c1)CCCC2

ARI-TAT-5792557e-14
0.341

View
CC(C)(O)c1ccccc1CC[C@H](SC1(CC(=O)O)CC1)c1cccc(NC(=O)OC2CO[C@H]3OCC[C@@H]23)c1

RAM-SYN-2a37ce6c-8
0.282

View
CC(C)CN(C[C@@H](O)[C@@H](/C=C/c1ccc2ccc(Cl)cc2n1)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1

RAM-SYN-2a37ce6c-9
0.273

View
Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCC(O)NC1=O

HOL-KAN-13beedf0-1
0.264

View
CC(C)(C)NC(=O)C1CC2CCCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)c1ccccc1

ARI-TAT-26e9d03d-4
0.263

View
CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)c1cccc(O)c1

ARI-TAT-5792557e-18
0.254

View
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O

ALE-UNK-fca05062-1
0.248

View
NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-c7881798-11
0.246

View
NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-82e3a7c7-10
0.246

View
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O

ARI-TAT-5792557e-24
0.244

View
CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1

ALE-UNK-fca05062-2
0.242

View
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O

JOH-MSK-46727e7b-1
0.234

View
CNC(=O)OC1CCN(S(=O)(=O)c2ccccc2)CC1

GIA-UNK-595fac82-4
0.230

View
Cc1cc(C)cc(C(=O)NC(Cc2ccccc2)C(O)C(=O)N2CS(=O)(=O)c3ccccc32)c1

ARI-TAT-5792557e-5
0.230

View
CC(=O)NC(Cc1ccc(OCC2CN(Cc3ccccc3)CCO2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-18
0.229

View
CC(C)(C)NC(=O)C1CCCN1CC(O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1

ARI-TAT-5792557e-27
0.229

View
O=C(NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1)C1CCCN1

MAR-SOS-82e3a7c7-2
0.227

View
O=C(NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1)C1CCCN1

MAR-SOS-c7881798-3
0.227

View
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1

TAL-GIT-198ceb8d-1
0.227

View
O=C(Nn1cnc2ccccc21)C(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-bad7201a-8
0.226

View
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1

MAT-POS-bfefc3ea-2
0.223

View
O=C(NCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-82e3a7c7-9
0.221

View
O=C(NCc1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccc1

MAR-SOS-c7881798-9
0.221

View
CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.221

View
CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)B(O)O

SER-UNI-400afb01-4
0.221

View
CC(C)(C)C(O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(Cl)cc1

ARI-TAT-5792557e-29
0.220

View
CS(=O)(=O)NC(CC(=N)N)Cc1ccccc1

MAK-UNK-27459e11-5
0.220

View
CC(C)(C)NC(=O)C1CCCCN1CC(O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1

ARI-TAT-5792557e-26
0.219

View
O=C(NC(Cc1ccccc1)C(=O)NCc1ccno1)OCc1ccccc1

BAR-COM-4e090d3a-19
0.216

View
COC(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1

MAR-SOS-c7881798-2
0.216

View
COC(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1

MAR-SOS-82e3a7c7-1
0.216

View
CS(=O)(=O)NC(Cc1ccccc1)C(=N)N

MAK-UNK-27459e11-12
0.215

View
CC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)[C@@H](NCCc2ccccc2)C1

BEN-DND-362d364a-1
0.212

View
CC(NC(=O)OCc1ccccc1)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1

UNK-CYC-68f84b31-75
0.212

View
N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-f6f5f473-80
0.211

View
Cc1cccc(C)c1C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CC2CC(C1)n1c2cccc1=O

ARI-TAT-26e9d03d-3
0.211

View
CCCC(=O)NC(CC)Cc1ccccc1

ALE-UNK-fca05062-6
0.211

View
CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OCC1CN(Cc2ccccc2)CCO1

MAK-UNK-a7992eb3-21
0.209

View
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O

JOH-MSK-8ad0fd05-1
0.207

View
CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1ccccc1

SAD-SAT-c989feaa-4
0.207

View
COC(=O)C(Cc1ccccc1)C(C)NC(=O)C(C)n1ccnc1

BAR-COM-4e090d3a-36
0.206

View
COC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1

FAR-UNI-a04c1544-1
0.205

View
CCC(C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1

MAT-POS-b5746674-62
0.205

View
NCCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1

VAL-ASS-c8151e3f-1
0.204

View
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1

MAR-TRE-e86a56b5-55
0.203

View
CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

YUN-WES-58b0dbae-2
0.203

View
CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

YUN-WES-64c64eb2-1
0.203

View
Cc1ccncc1NC(=O)C(C)Cc1ccccc1

BEN-DND-93268d01-14
0.202

View
CC(=O)NC(Cc1ccc(OC2CCCN(Cc3ccccc3)C2C)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-26
0.201

View
CCC(C)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)NC(Cc1ccccc1)C(=O)NC(C=O)CO

ABH-HOE-1cbf6cd9-4
0.201

View
N#CC1CC(F)CN1C(=O)[C@@H]1CCO[C@H]1c1cnn(Cc2ccccc2)c1

UNK-CYC-68f84b31-21
0.200

View
CC(C)C[C@H](NC(=O)OCc1cccc(F)c1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O

NIC-UNK-21c5e845-3
0.199

View
CS(=O)(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-10
0.198

View
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O

AAR-POS-fca48359-3
0.198

View
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O

DAV-UNI-bdcebb58-1
0.198

View
CC(C(=N)N)S(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-2
0.198

View
CCC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C1CN(Cc2ccccc2)CCO1

UNK-CYC-68f84b31-55
0.197

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(N(C(=O)C3CCN(C(=O)CCl)CC3)C(C)C)c2)c1

MAK-UNK-8fdbca50-24
0.197

View
CC(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)OC(=O)c1ccc(S(N)(=O)=O)cc1

MAK-UNK-de9577cf-11
0.197

View
CC(=O)N1CCN(C(=O)C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NS(=O)(=O)NCc2ccccc2)CC1

YUN-WES-58b0dbae-1
0.197

View
C=CC(=O)N1CCN(C(C)CCc2ccccc2)CC1

MAK-UNK-10dfa458-9
0.197

View
O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccn1

MAR-SOS-c7881798-5
0.196

View
O=C(NCc1ccccn1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1Cc1ccccn1

MAR-SOS-82e3a7c7-8
0.196

View
COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.195

View
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(=O)Nc1cncc2ccccc12

JAN-GHE-f375bf5b-1
0.195

View
COC(=O)C1CCN(S(=O)(=O)c2ccc(CSc3nnc(C4CCN(S(=O)(=O)c5ccccc5)CC4)o3)cc2)CC1

HIR-FOR-a67ea703-1
0.194

View
C#CCN(C)C(=O)C(CCc1ccccc1)NC(=O)C1CC(O)CN1C(=O)OCc1ccccc1

VAL-ASS-db6a4353-1
0.194

View
CC1C(OCC2CN(Cc3ccccc3)CCO2)CCCN1Cc1ccccc1

MAK-UNK-a7992eb3-20
0.194

View
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCC(N)=O

FAR-UNI-124f5ee8-1
0.194

View
CC(NC(=O)C(Cc1ccccc1)NC(=O)c1ccco1)c1ncco1

BAR-COM-4e090d3a-7
0.194

View
O=C(Nc1ccnnc1)NC(Cc1ccccc1)C(=O)N1CCCC1

BAR-COM-4e090d3a-56
0.194

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc(N(C(=O)C3CCN(C(=O)CCl)CC3)C(C)C)nc2)c1

MAK-UNK-8fdbca50-23
0.194

View
CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(N)nc1

MAR-TRE-74c6519b-52
0.194

View
CC(C)(C)NC(=O)C1CCCN1C(=O)C(O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1

ARI-TAT-5792557e-25
0.193

View
O=C(NC(C(=O)O)C(O)Cc1ccccc1)c1cncnc1

MAR-TRE-92684b97-51
0.193

View
O=C(NCC#CBr)C(Cc1ccc(O)cc1)NC(=O)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-9
0.193

View
CCC(NC(=O)N(C)Cc1csc(C(C)C)n1)C(=O)NC(CCC(Cc1ccccc1)NC(O)OCc1cncs1)Cc1ccccc1

HOL-KAN-ea6b8412-1
0.193

View
Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccccc3F)n2)cc1

MAR-TRE-f5c2d31c-50
0.192

View
CC(C)C[C@H](NS(=O)(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCC(C(=O)N(C)C(C)C)CC1

YUN-WES-58b0dbae-3
0.192

View
CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=O)C(N)=O

SAL-INS-68b48d12-4
0.192

View
CC(C)(C)NC(=O)C1CCCN1C(=O)C(O)CC(Cc1ccccc1)C(=O)NC1OCc2ccccc21

ARI-TAT-5792557e-16
0.192

View
NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)n1ccccc1=O

MAR-SOS-c7881798-1
0.192

View
COc1ccc(NC(=O)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-6
0.192

View
NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)n1ccccc1=O

MAR-SOS-82e3a7c7-11
0.192

View
CC(C)CC(NC1CC[C@@H](CNC(=O)c2ccn(C)n2)O1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(N)=O)C(=O)O)[C@@H](C)O

PAU-UNI-6d15a9f5-4
0.192

View
CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)OC1CCCN(Cc2ccccc2)C1C

MAK-UNK-1bb0b7ee-13
0.191

View
O=C(CCc1cccc(-c2cccc(=O)[nH]2)c1)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1

HUB-UNK-9845d277-10
0.191

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NCc2ccccc2)cc1

DAN-MCD-1c3944e2-1
0.191

View
CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C#CBr)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-7
0.191

View
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)C=[N+]=[N-])C(C)C

MAT-POS-bfefc3ea-3
0.191

View
CC(=O)C(Cc1ccccc1)NC(=O)CCl

MAK-UNK-f983951f-22
0.191

View
CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O

JUS-UNI-57125a42-1
0.191

View
CC(NC(=O)CCc1cccc(S(N)(=O)=O)c1)N1CCC(O)CC1

MAK-UNK-1cb0e944-9
0.191

View
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1

SHA-THE-408e7524-8
0.190

View

Discussion:

Contributor: Ho Leung Ng, Kansas State University - Thu, 28 May 2020 11:53:21 +0000