Molecule Details

SAM-UNK-83e03154-1 View Submission
CC(=O)NC=Cc1c[nH]c2c(CN3CCC(O)CC3)cc(F)cc12
Molecular Properties
SMILES:
CC(=O)NC=Cc1c[nH]c2c(CN3CCC(O)CC3)cc(F)cc12
MW: 331.391
Fraction sp3: 0.39
HBA: 3
HBD: 3
Rotatable Bonds: 4
TPSA: 68.36
cLogP: 2.3705
Covalent Warhead: ✗
Covalent Fragment: ✗

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

View
OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

View
CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cc(F)cc12

SAM-UNK-903735bd-1
0.560

View
CC(=O)NC=Cc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12

SAM-UNK-83e03154-2
0.541

View
CC(=O)NC=Cc1c[nH]c2c(C=CNS(C)(=O)=O)cc(F)cc12

SAM-UNK-83e03154-3
0.459

View
COC1CCN(Cc2cc(F)cc3c(CNC(C)=O)c[nH]c23)CC1

SCO-VAN-260d9628-6
0.451

View
CC(=O)NCCc1c[nH]c2c(CN3CCNCC3)cc(F)cc12

MAK-UNK-be5ffcbc-2
0.402

View
CC(=O)NCCc1c[nH]c2c(CN3CCOCC3)cc(F)cc12

MAK-UNK-be5ffcbc-4
0.398

View
CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

STU-CHA-bc0a9883-1
0.392

View
CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

JOK-SYG-302da050-1
0.392

View
CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

DAR-DIA-fb20be43-11
0.392

View
CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

NAU-LAT-f723e322-1
0.392

View
CCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(F)cc12

BEN-VAN-d8fd1356-21
0.391

View
CC(=O)N1CCN(Cc2cc(F)cc3c(C(F)(F)F)c[nH]c23)CC1

BEN-VAN-d8fd1356-24
0.382

View
CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cccc12

DUN-NEW-f8ce3686-11
0.379

View
CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)C#N)CC3)cc(F)cc12

NAU-LAT-f723e322-2
0.374

View
CCC(=O)N1CCN(Cc2cc(F)cc3c(CC)c[nH]c23)CC1

BEN-VAN-d8fd1356-22
0.363

View
CC(=O)NCc1sccc1CN1CCC(O)CC1

CES-WAB-18e74d70-2
0.341

View
NS(=O)(=O)Cc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

JOK-SYG-302da050-2
0.333

View
CC(=O)NCCc1c[nH]c2c(CC3CCN(C(=O)CCl)CC3)cc(F)cc12

NIR-THE-0d6461ce-2
0.317

View
CN1CCN(c2ccc(CN3CCC(O)CC3)c(O)c2)CC1

MAK-UNK-acefcb18-25
0.303

View
CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(Cl)cc12

DAR-DIA-fb20be43-15
0.298

View
CCNc1ncc(C#N)cc1CN1CCC(O)CC1

PET-SGC-39d74636-2
0.293

View
CCNc1ncc(C#N)cc1CN1CCC(O)CC1

JAN-UNI-2e92c4b1-3
0.293

View
CCNc1nscc1CN1CCC(O)CC1

PET-SGC-39d74636-1
0.292

View
CCNc1ccc(C)cc1CN1CCC(O)CC1

CAM-STU-3ef21e73-1
0.292

View
CCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(F)c(Cl)c12

BEN-VAN-d8fd1356-20
0.292

View
CC(=O)NCCc1c[nH]c2c(CC3CC4CC3CN4C(=O)CCl)cc(F)cc12

MAK-UNK-ec98eaf6-33
0.287

View
Cc1cnc(N)c(CN2CCC(O)CC2)c1

MAR-UNI-9d4da90d-5
0.284

View
CC(=O)NCCc1c[nH]c2c(N3CCNCC3)cc(F)cc12

MAK-UNK-be5ffcbc-6
0.280

View
CC(=O)NCCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(C#N)cc12

JOH-MSK-d60b0211-1
0.279

View
CC(=O)NCCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(C#N)cc12

PAT-UNK-b2d83456-5
0.279

View
CC(=O)NCCc1c[nH]c2c(CN(C)C(C)=O)cc(F)cc12

WIL-LEE-1f71e281-6
0.278

View
CC(=O)NCCc1c[nH]c2c(NC3CCN(C(=O)CCl)CC3)cc(F)cc12

NIR-THE-0d6461ce-3
0.278

View
COc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1

DAR-DIA-fb20be43-14
0.278

View
CNCc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1

JOK-SYG-b9f02a42-1
0.278

View
CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3ccncc3)cc(F)cc12

TAM-UNI-c140e31a-2
0.276

View
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12

PET-SGC-f818f65b-1
0.276

View
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12

TAM-UNI-c140e31a-15
0.276

View
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12

SIM-DEM-265738e1-1
0.276

View
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12

ELE-IMP-dfb36048-1
0.276

View
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12

SAM-UNK-903735bd-2
0.276

View
N#Cc1cnc(N)c(CN2CCC(O)CC2)c1

MAR-UNI-9d4da90d-6
0.275

View
Cc1ccncc1NC(=O)Nc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-8
0.275

View
CC(=O)NCCc1c[nH]c2c(C(=O)N3CCN(C(=O)CCl)CC3)cc(F)cc12

NAU-LAT-81109c57-6
0.274

View
CC(=O)NCCc1c[nH]c2c(C(C)NC3COCC3O)cc(F)cc12

MAK-UNK-be5ffcbc-5
0.274

View
CCc1c[nH]c2c(OC3CCN(C(C)=O)CC3)cc(F)cc12

BEN-VAN-d8fd1356-25
0.273

View
NS(=O)(=O)NC1CCC(c2cc(CN3CCC(O)CC3)cs2)C1

MAK-UNK-1cb0e944-13
0.273

View
CNCCc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1

JOK-SYG-b9f02a42-2
0.273

View
COCCc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1

JOK-SYG-b9f02a42-3
0.270

View
CCC(=O)N1CCN(Cc2cc(F)c(Cl)c3c(CC)c[nH]c23)CC1

BEN-VAN-d8fd1356-23
0.270

View
CC(=O)NCCc1c[nH]c2c(C(C)NC(=O)CCl)cc(F)cc12

JOK-SYG-b7365cd7-1
0.270

View
Cc1ccncc1NC(=O)Cc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-9
0.269

View
CC(=O)NCCc1c[nH]c2c(C(=O)O)cc(F)cc12

MAK-UNK-be5ffcbc-9
0.269

View
CC(=O)NCc1c[nH]c2c(Cc3nnc(C)s3)cc(F)cc12

SCO-VAN-260d9628-7
0.267

View
NS(=O)(=O)c1ccc2scc(CN3CCC(O)CC3)c2c1

TRY-UNI-1fd04853-4
0.265

View
CC(=O)NCc1c[nH]c2c(Cc3nnc(C)o3)cc(F)cc12

SCO-VAN-260d9628-8
0.265

View
CC(=O)NCCc1c[nH]c2c(Cc3nc4ccccc4[nH]3)cc(F)cc12

GAB-REV-4a4e2ff3-3
0.264

View
NS(=O)(=O)CCNC(=O)c1cscc1CN1CCC(O)CC1

MAK-UNK-1cb0e944-12
0.263

View
CCCc1c[nH]c2c(OC3CCN(C(C)=O)CC3)cc(F)cc12

BEN-VAN-d8fd1356-27
0.262

View
Cc1ccc(OCC(=O)c2c[nH]c(CN3CCC(O)CC3)n2)cc1

MAK-UNK-acefcb18-22
0.262

View
N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCC(O)CC2)c1

SAD-SAT-f25ee457-4
0.262

View
Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CN1CCC(O)CC1

TRY-UNI-9f475305-1
0.261

View
NS(=O)(=O)CCC(=O)Nc1cscc1CN1CCC(O)CC1

MAK-UNK-5e88aa6a-5
0.260

View
NS(=O)(=O)CCC(=O)Nc1cscc1CN1CCC(O)CC1

MAK-UNK-1cb0e944-3
0.260

View
CC(=O)NCCc1c[nH]c2c(Cc3nnc(C)s3)cc(F)cc12

ASH-UNK-40b46b30-5
0.260

View
NS(=O)(=O)CNCCc1cscc1CN1CCC(O)CC1

MAK-UNK-1cb0e944-6
0.258

View
NS(=O)(=O)CNCCc1cscc1CN1CCC(O)CC1

MAK-UNK-5e88aa6a-8
0.258

View
CS(=O)(=O)NCc1c[nH]c2c(CC(=O)Nc3ccncc3)cc(F)cc12

TAM-UNI-c140e31a-20
0.257

View
CC(=O)NCCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cccc12

PAT-UNK-b2d83456-4
0.252

View
COc1ccc(Cc2cc(F)cc3c(CCNC(C)=O)c[nH]c23)cc1OC

GAB-REV-4a4e2ff3-8
0.252

View
CC(=O)NCCc1c[nH]c2c(CNc3cc4ccccc4[nH]3)cc(F)cc12

GAB-REV-4a4e2ff3-15
0.252

View
C=CC(=O)N1CCN(Cc2cccc3c(CCNC(C)=O)c[nH]c23)CC1

JAN-GHE-6413aaf8-5
0.250

View
CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cccc12

DUN-NEW-f8ce3686-24
0.250

View
CC(OC1C=C(C(=O)O)CCC1Nc1cscc1CN1CCC(O)CC1)S(N)(=O)=O

MAK-UNK-1cb0e944-4
0.250

View
CC(OC1C=C(C(=O)O)CCC1Nc1cscc1CN1CCC(O)CC1)S(N)(=O)=O

MAK-UNK-5e88aa6a-7
0.250

View
CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cnccc3C)cc(F)cc12

PET-SGC-1c3a473d-1
0.248

View
CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2
0.247

View
Cc1cccc(CN2CCN(c3nc(CC(=O)NCN4CCC(O)CC4)cs3)CC2)c1

MAK-UNK-e4a48a85-17
0.246

View
CC(=O)NCCc1c[nH]c2c(Nc3nc4ccccc4o3)cc(F)cc12

GAB-REV-4a4e2ff3-18
0.246

View
O=S(=O)(NCCc1ccccc1)c1cscc1CN1CCC(O)CC1

MAK-UNK-31051d4e-3
0.245

View
O=C(CCl)N1CCN(Cc2cccc(CCCNc3c[nH]c4ccc(F)cc34)c2)CC1

MAK-UNK-176ca439-7
0.244

View
CC(=O)NCCc1c[nH]c2c(NC3CC4CC3CN4C(=O)CCl)cc(F)cc12

MAK-UNK-ec98eaf6-34
0.243

View
NS(=O)(=O)CSCCc1cscc1CN1CCC(O)CC1

MAK-UNK-5e88aa6a-10
0.242

View
NS(=O)(=O)CSCCc1cscc1CN1CCC(O)CC1

MAK-UNK-1cb0e944-5
0.242

View
CC(=O)NCCc1c[nH]c2c(CNc3ccc4c(c3)C(=O)NC4)cc(F)cc12

GAB-REV-4a4e2ff3-4
0.239

View
Cc1cccc(CCCN2CCC(O)CC2)c1

MAK-UNK-e4a48a85-9
0.239

View
CC(=O)NCCc1c[nH]c2c(N(C)c3cc4c(cc3Cl)OCO4)cc(F)cc12

GAB-REV-4a4e2ff3-19
0.239

View
CC(=O)NCCC1=CCc2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc21

DAR-DIA-fb20be43-10
0.239

View
Cc1ccc(OCC(=O)c2cc(CN3CCC(O)CC3)oc2C(F)(F)F)cc1

MAK-UNK-acefcb18-24
0.239

View
OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7
0.238

View
O=C(CNCc1c[nH]c2ccc(F)cc12)NCc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-176ca439-5
0.237

View
CC(=O)NCCc1c[nH]c2c(NCc3nc4ccccc4o3)cc(F)cc12

GAB-REV-4a4e2ff3-16
0.237

View
O=C(CNCc1c[nH]c2ccc(F)cc12)NCc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-72b7ba6b-1
0.237

View
CC(C)=CCN1CCC(O)CC1

MAK-UNK-5e88aa6a-12
0.237

View
Cc1ccncc1NC(O)Cc1sccc1CN1CCC(O)CC1

SEB-EST-28768d06-1
0.236

View
Cc1ccc(-c2c(CN3CCC(O)CC3)cnn2-c2cccc(C)c2)cc1

MAK-UNK-e4a48a85-3
0.236

View
O=S(=O)(NCCc1ccccc1)c1sccc1CN1CCC(O)CC1

MAK-UNK-31051d4e-1
0.236

View
C=CC(=O)NCCNc1cc(F)cc2c(CCNC(C)=O)c[nH]c12

LON-WEI-af038623-6
0.236

View
C=CC(=O)N1CCN(Cc2ccc(CNC(=O)CNCc3c[nH]c4ccc(F)cc34)cc2)CC1

MAK-UNK-10dfa458-15
0.233

View
CC(=O)NCCc1c[nH]c2c(CNC(=O)Cc3c[nH]c4ncccc34)cc(F)cc12

NAU-LAT-81109c57-7
0.233

View
CC(=O)NCCc1c[nH]c2c(C(C)NC(C)=O)cc(Cl)cc12

ROB-UNI-b2e39629-6
0.232

View

Discussion:

Contributor: Sam Walpole - Fri, 20 Mar 2020 19:19:53 +0000