Molecule Details

ROB-UNI-b2e39629-10 View Submission
CC(=O)NCCc1ccnc2c(CCNS(C)(=O)=O)cc(C#N)cc12
Molecular Properties
SMILES:
CC(=O)NCCc1ccnc2c(CCNS(C)(=O)=O)cc(C#N)cc12
MW: 360.439
Fraction sp3: 0.35
HBA: 5
HBD: 2
Rotatable Bonds: 7
TPSA: 111.95
cLogP: 0.876780000000001
Covalent Warhead: ✔️
Covalent Fragment: ✗

Hetero_hetero

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

AAR-POS-d2a4d1df-2

View
N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21

View
CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View
CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

View

CC(=O)NCCc1ccnc2c(CCNS(C)(=O)=O)cc(Cl)cc12

ROB-UNI-b2e39629-9
0.689

View
CCn1cc(CCNC(C)=O)c2cc(C#N)cc(CCNS(C)(=O)=O)c21

ROB-UNI-b2e39629-5
0.477

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

HAN-NEW-5f56c3bc-2
0.379

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

BEN-DND-362d364a-8
0.375

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

SIM-DEM-265738e1-1
0.375

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

ROB-UNI-b2e39629-4
0.375

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

ELE-IMP-dfb36048-1
0.375

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

PET-SGC-f818f65b-1
0.375

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

SAM-UNK-903735bd-2
0.375

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

ROB-UNI-b2e39629-7
0.375

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

TAM-UNI-c140e31a-15
0.375

View
CCn1cc(CCNC(C)=O)c2cc(C#N)ccc21

PET-SGC-708ec5d8-1
0.372

View
CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

JOH-MEM-4bb7e4cc-1
0.369

View
CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

DUN-NEW-f8ce3686-12
0.369

View
CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

MAT-GIT-deadff56-1
0.369

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

DUN-NEW-f8ce3686-10
0.368

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

CAL-AMP-9edebd8f-1
0.368

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

ELE-IMP-dfb36048-2
0.368

View
CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCCCC1

PET-SGC-0ecb2cfe-1
0.366

View
CCNc1ccc(C#N)cc1CCNS(C)(=O)=O

ANT-DIA-b7f58f21-8
0.362

View
CCNc1ccc(C#N)cc1CCNS(C)(=O)=O

ROB-UNI-b2e39629-1
0.362

View
CCn1cc(CCNS(C)(=O)=O)c2cc(C#N)cc(CCNS(C)(=O)=O)c21

ROB-UNI-b2e39629-3
0.360

View
CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

PET-SGC-90aed325-1
0.358

View
CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

BEN-DND-362d364a-6
0.358

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

PAT-UNK-b2d83456-5
0.344

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

JOH-MSK-d60b0211-1
0.344

View
CS(=O)(=O)NCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-1
0.344

View
CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCOCC1

SCO-VAN-260d9628-4
0.344

View
CC(=O)NCCc1cccc2nccnc12

ANT-OPE-81f9835f-1
0.341

View
CC(=O)NCCc1cnc2c(CCNS(C)(=O)=O)cc(Cl)cn12

BEN-DND-362d364a-7
0.340

View
CCn1cc(CCNC(C)=O)c2cc(C#N)cc(C(C)NC(C)=O)c21

ROB-UNI-b2e39629-8
0.326

View
CC(=O)NCCc1c[nH]c2c(C(=O)Cc3c[nH]c4ncccc34)c(CCNS(C)(=O)=O)ccc12

SHR-UNK-cde60afe-1
0.321

View
CC(=O)NCCc1cn(CC(=O)Cc2cccnc2)c2c(CCNS(C)(=O)=O)cccc12

DUN-NEW-f8ce3686-5
0.321

View
CS(=O)(=O)NCCc1cc(C#N)ccc1NC(=O)N1CCOCC1

ANT-DIA-b7f58f21-9
0.312

View
COc1ccc2cccc(CCNC(C)=O)c2c1

JOH-MSK-ec639444-3
0.310

View
CC(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12

SIM-DEM-5935bd74-3
0.303

View
CC(=O)NCCc1c[nH]c2c1CC(F)C[C@@H]2CCNS(C)(=O)=O

SAM-UNI-7fd13e32-1
0.302

View
CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccc(C#N)cc12

ROB-UNI-b2e39629-12
0.298

View
Cc1ccncc1NC(=O)Nc1cc(C#N)cnc1CCNS(C)(=O)=O

TRY-UNI-1fd04853-3
0.297

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

JOH-MSK-a63bdd1d-5
0.293

View
CS(=O)(=O)NCc1cc(C#N)cnc1N

MAR-UNI-9d4da90d-2
0.293

View
CS(=O)(=O)NCCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-3
0.291

View
CS(=O)(=O)NCCc1ccccc1CC(=N)N

MAK-UNK-27459e11-7
0.291

View
CS(=O)(=O)NCCc1ccccc1O

ANT-DIA-b7f58f21-3
0.289

View
CC(=O)NCCc1c[nH]c2c(C3CN(C(C)=O)Cc4ccccc43)cc(C#N)cc12

JOH-MSK-2d8052dc-1
0.288

View
CC(=O)NCCc1c[nH]c2ccc(C#N)c(Cl)c12

MAT-GIT-deadff56-2
0.286

View
CS(=O)(=O)NCCc1ccccc1C(=N)N

MAK-UNK-27459e11-8
0.284

View
Cc1ccc(CCNS(C)(=O)=O)c(NC(=O)Nc2cccnc2)c1

WAR-XCH-6eb0722e-5
0.283

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

SAM-UNK-83e03154-2
0.283

View
CS(=O)(=O)NCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-4
0.280

View
CC(=O)NCCNCc1cc(C#N)cnc1NC1CC1

JAN-GHE-fd8d85a5-11
0.280

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

MAR-UCB-195bc32d-16
0.276

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

JOH-MSK-a63bdd1d-4
0.276

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

SAN-PRS-3c4a6997-1
0.273

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

AAR-POS-d2a4d1df-2
0.273

View
CC(=O)NCc1c[nH]c2ccc(C#N)cc12

SCO-VAN-260d9628-5
0.273

View
CC(=O)NCCc1cn(C)c2ccc(F)cc12

SAN-PRS-3c4a6997-3
0.270

View
CS(=O)(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12

PET-SGC-85e821e4-2
0.267

View
COc1ccc2[nH]cc(CCNC(C)=O)c2c1

ALE-ACE-2610ee4d-1
0.267

View
COc1ccc2[nH]cc(CCNC(C)=O)c2c1

MAR-UCB-195bc32d-21
0.267

View
CS(=O)(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12

SIM-DEM-5935bd74-1
0.267

View
COc1ccc2[nH]cc(CCNS(C)(=O)=O)c2c1

MAR-UNI-9ca61fdc-1
0.267

View
COc1ccc2[nH]cc(CCNC(C)=O)c2c1

JOH-MSK-35a8745a-1
0.267

View
CS(=O)(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(Cl)cc12

ROB-UNI-b2e39629-2
0.264

View
CS(=O)(=O)NCCc1cc(Cl)cc2cc(S(N)(=O)=O)[nH]c12

BEN-DND-362d364a-9
0.264

View
CS(=O)(=O)NCCc1cccc2ccn(CC(=O)Nc3cccnc3)c12

DUN-NEW-f8ce3686-4
0.262

View
COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS(=O)(=O)O

JOH-MSK-a63bdd1d-2
0.260

View
Cc1ccncc1NC(=O)Nc1ccccc1CCNS(C)(=O)=O

SIM-DEM-f31d0e65-1
0.260

View
COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS(=O)(=O)O

WIL-LEE-364b6ea8-13
0.260

View
CC(=O)NCCc1c[nH]c2c(-c3ncoc3C)cc(C#N)c(Cl)c12

MAT-GIT-deadff56-3
0.260

View
CC(=O)NCCc1c[nH]c2c(NCc3ccccc3C#N)cc(F)cc12

GAB-REV-4a4e2ff3-13
0.259

View
CS(=O)(=O)NCCc1cccc(CC(=N)N)c1

MAK-UNK-27459e11-10
0.259

View
CS(=O)(=O)NCCC(C(=O)CCc1c[nH]c2ncccc12)C1CCCCC1

ZAC-WAB-86e8bacf-1
0.257

View
CS(=O)(=O)NCCc1cscn1

ANT-DIA-b7f58f21-5
0.256

View
CC(=O)NCCc1c[nH]c2ccccc12

SAN-PRS-3c4a6997-2
0.256

View
CS(=O)(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12

ELE-IMP-dfb36048-5
0.256

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

ROB-UNI-b2e39629-6
0.255

View
CC(=O)NCCc1cn(C)c2cc(C(C)NC(=O)CCl)ccc12

TAM-UNI-d1c3dd9f-23
0.253

View
CC(=O)NCCc1c[nH]c2c(NCc3ncccn3)cc(F)cc12

GAB-REV-4a4e2ff3-21
0.252

View
CC(=O)NCCc1c[nH]c2c(OCc3ccccc3)cc(F)cc12

NAU-LAT-81109c57-5
0.252

View
CS(=O)(=O)NCCc1cc(NCC(=O)Nc2cccnc2)c2ccncc2c1Cl

SER-UNI-985a0e14-1
0.252

View
CS(=O)(=O)NCCc1ccc(CC(=N)N)cc1

MAK-UNK-27459e11-9
0.250

View
CS(=O)(=O)NCCc1cccnc1

ANT-DIA-b7f58f21-1
0.250

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

TAM-UNI-c140e31a-2
0.250

View
COc1[o+]cc(CCNS(C)(=O)=O)c2cc(S(N)(=O)=O)ccc12

ASH-UNK-40b46b30-6
0.250

View
CS(=O)(=O)NCCc1ccc2ncsc2c1

ANT-DIA-b7f58f21-7
0.250

View
CC(=O)NCCN1CCC(CNS(C)(=O)=O)(CC(=O)Nc2cnccc2C)CC1

SIM-DEM-163f01e0-1
0.248

View
CS(=O)(=O)NCCc1cccc(O)c1

ANT-DIA-b7f58f21-2
0.247

View
CC(=O)NCCc1c2cc(C#N)cc(C(CN(Cc3cc(C)on3)C(=O)NC3CC3)c3nnc(C)s3)c2[nH]c1

FRA-DIA-8640f307-2
0.246

View
CC(=O)NCCc1cn(CC(=O)Nc2cccnc2)c2ccccc12

DUN-NEW-f8ce3686-8
0.245

View
CC(=O)N1CCc2c([nH]c3c(CCNS(C)(=O)=O)cccc23)C1

ELE-IMP-dfb36048-3
0.245

View
CC(=O)NCCc1c[nH]c2ccc(NC(=O)c3cncnc3)cc12

MAR-TRE-c317dd82-56
0.245

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

ASH-UNK-40b46b30-5
0.245

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

SAN-PRS-3c4a6997-5
0.244

View
CC(=O)NCCc1c[nH]c2c(C(Nc3cccnc3)C(=O)Nc3ccncc3)cc(F)cc12

TAM-UNI-c140e31a-22
0.243

View
CC(=O)NCCc1c[nH]c2c(Oc3ccc4ncccc4c3)cc(F)cc12

GAB-REV-4a4e2ff3-7
0.243

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc2c(CCNS(C)(=O)=O)c[nH]c12

NAU-LAT-0543f7f2-4
0.243

View
CS(=O)(=O)NCCc1ccccc1C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-3
0.243

View
CS(=O)(=O)NCCC(C(=O)Cc1c[nH]c2ncccc12)C1CCCCC1

ZAC-WAB-d55a3c2e-1
0.243

View
CS(=O)(=O)NCCC(C(=O)Cc1c[nH]c2ncccc12)C1CCCCC1

ZAC-WAB-2baeb60f-1
0.243

View

Discussion:

Contributor: Robert Quinlan, University of Oxford - Mon, 16 Mar 2020 14:58:01 +0000