Molecule Details

ARI-TAT-5792557e-11 View Submission
CC1(C)Oc2ccc(S(=O)(=O)NC3Cc4cc(C(F)(F)F)cc(F)c4C3)cc2C(=O)N1CCc1ccccc1
Molecular Properties
SMILES:
CC1(C)Oc2ccc(S(=O)(=O)NC3Cc4cc(C(F)(F)F)cc(F)c4C3)cc2C(=O)N1CCc1ccccc1
MW: 562.15
Fraction sp3: 0.32
HBA: 4
HBD: 1
Rotatable Bonds: 6
TPSA: 75.71
cLogP: 5.1
Covalent Warhead: ✗
Covalent Fragment: ✗

high halogen content (>3)

Hetero_hetero

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1

KEI-TRE-fa9ada3e-20
0.230

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cnccc2N2CCCc3ccc(S(N)(=O)=O)cc32)c1

MAK-UNK-9a6be56d-15
0.219

View
CN1C[C@@H](C(=O)NCC2(c3cccc(C(F)(F)F)c3)CCOCC2)c2ccccc2C1=O

MEL-NAT-8c3652c8-1
0.217

View
O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCCc1ccccc1

MAR-TRE-04c86cea-27
0.213

View
Cn1cc2c(n1)C(=O)N(C[C@@H]1CCCO1)CN2CCc1ccccc1

PAU-UNI-6d15a9f5-3
0.211

View
O=C(CSc1nc2ccccc2n1CCc1ccccc1)NC1CC1

AAR-UNI-c25c2f1e-68
0.209

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OC(=O)c3ccc(S(N)(=O)=O)cc3)c2)c1

MAK-UNK-de9577cf-20
0.208

View
O=C(CN(Cc1cccnc1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1

SCO-CSI-e30c12ee-1
0.208

View
O=C(Nc1ccccc1C(F)(F)F)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-7
0.208

View
O=S(=O)(NCCc1ccccc1)c1cc(F)cc(CNCc2ccco2)c1

SUG-SAT-4be79373-5
0.208

View
COC(=O)c1cc2c(=O)[nH]c(=O)n(CCc3ccccc3)c2nc1C

MAT-POS-b5746674-136
0.208

View
O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1

TAT-ENA-80bfd3e5-35
0.207

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc(OC(=O)c3ccc(S(N)(=O)=O)cc3)nc2)c1

MAK-UNK-de9577cf-19
0.207

View
O=S(=O)(NCCc1ccccc1)c1cc(CN2CCC(O)CC2)cs1

MAK-UNK-31051d4e-2
0.206

View
CC1(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-32
0.205

View
O=C(NCc1ccnn1CCc1ccccc1)c1cncnc1

MAR-TRE-4f781e27-48
0.205

View
O=C(NCCc1ccccc1)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1

MAT-POS-b5746674-112
0.204

View
O=S(=O)(NCCc1ccccc1)C(Cc1cccc(F)c1)Cc1ccco1

SUG-SAT-4be79373-2
0.203

View
Cc1ccn(CC(=O)NCc2nccn2CCc2ccccc2)c(=O)c1

BAR-COM-0f94fc3d-4
0.203

View
Cc1cc2c(=O)n(CC(=O)NCCc3ccccc3)c3cccnc3n2n1

MAR-TRE-74c6519b-60
0.203

View
O=S(=O)(NC1(Cc2ccccc2)CCOCC1)c1cccnc1

NAU-LAT-445f63e5-7
0.202

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

BEN-DND-362d364a-1
0.201

View
CC(=O)NC(C(=O)NCC#CBr)C(c1ccc(O)cc1)S(=O)(=O)NCCc1ccccc1

MAK-UNK-c44f4be0-5
0.200

View
O=C(c1ccc(C(F)(F)F)cc1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-14
0.200

View
Cc1ccc(NS(=O)(=O)NCCc2ccccc2)c([N+](=O)[O-])c1

MAK-UNK-194150d3-1
0.200

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(OC(=O)c3ccc(S(N)(=O)=O)cc3)c2)c1

MAK-UNK-de9577cf-17
0.200

View
O=C(NCCc1ccccc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-22
0.200

View
NS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NCCc2ccccc2)c1

MAK-UNK-07311286-2
0.200

View
Cc1nnc(C(N2CCC=C(F)C2)S(=O)(=O)NCCc2ccccc2)s1

MAK-UNK-8145c7a0-3
0.200

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2ccc(N3CCCc4ccc(S(N)(=O)=O)cc43)nc2)c1

MAK-UNK-9a6be56d-17
0.199

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2OC(=O)c2ccc(S(N)(=O)=O)cc2)c1

MAK-UNK-de9577cf-21
0.199

View
Cc1cccc(OCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-16
0.198

View
Cc1nnc(CN2CC(F)=CCC2S(=O)(=O)NCCc2ccccc2)s1

MAK-UNK-8145c7a0-7
0.197

View
O=C(CC1CCCCC1)Nc1cnccc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-b2c98f02-2
0.197

View
CN1CC(O)C(CSCCOCNCCc2ccccc2)C1

MAK-UNK-194150d3-4
0.197

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cncc(N3CCCc4ccc(S(N)(=O)=O)cc43)c2)c1

MAK-UNK-9a6be56d-16
0.196

View
CN1CC(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)Cc2ccc(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-30
0.196

View
CCOC(=O)c1cc2c(=O)[nH]c(=O)n(CCc3ccccc3)c2nc1C

MAT-POS-b5746674-130
0.195

View
CN1CCCc2ccc(S(=O)(=O)NCN3CCOCC3)cc21

MAK-UNK-0b1cbb06-1
0.195

View
Cc1nc2c(cc1C(=O)OC(C)C)c(=O)[nH]c(=O)n2CCc1ccccc1

MAT-POS-b5746674-132
0.194

View
Cn1cc(CCCc2ccccc2)c(C(=O)NC[C@@H]2CCCO2)n1

PAU-UNI-6d15a9f5-1
0.194

View
O=C(Nc1ccc(F)c(Cl)c1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-9
0.194

View
CN1C[C@H](NC(=O)NC2(c3ccccc3)CCOCC2)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O

BRU-UNI-248b30bc-46
0.194

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(N3CCCc4ccc(S(N)(=O)=O)cc43)c2)c1

MAK-UNK-9a6be56d-18
0.194

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CC2CC2C1

BRU-THA-92256091-2
0.193

View
O=S(=O)(NCCc1ccccc1)c1ccoc1

MIH-UNI-6b9ca91a-6
0.193

View
CC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)[C@@H](N(CCc2ccccc2)C(C)=O)C1

BEN-DND-362d364a-5
0.193

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

UNK-CYC-68f84b31-75
0.193

View
Cc1nnc(CN2CCC(S(=O)(=O)NCCc3ccccc3)=C(F)C2)s1

MAK-UNK-8145c7a0-5
0.193

View
CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCC(C)(C(=O)NCc2ccccc2)CC1

MAT-POS-b5746674-51
0.193

View
CN1CCCc2ccc(S(=O)(=O)N(C)Cc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc21

MAK-UNK-9a6be56d-3
0.192

View
COC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)o1

MAR-TRE-74c6519b-89
0.191

View
COCCOC(=O)c1cc2c(=O)[nH]c(=O)n(CCc3ccccc3)c2nc1C

MAT-POS-b5746674-134
0.191

View
Cc1nc(CN2CC(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3cc(Cl)ccc3C2=O)c[nH]1

EDJ-MED-41558c53-6
0.191

View
O=S(=O)(NCCc1ccccc1)C(c1ccsc1)N1CCC(O)CC1

MAK-UNK-31051d4e-4
0.191

View
Cc1nc(C(NC(=O)[C@@H]2C[C@]23CCOc2ccc(Cl)cc23)c2ccccc2)n[nH]1

UNK-UNK-2ede4078-91
0.190

View
CNCc1cc(-c2ccc(N3CCCc4ccc(S(N)(=O)=O)cc43)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-22
0.190

View
Cc1nnc(CN2CC(F)=CC(S(=O)(=O)NCCc3ccccc3)C2)s1

MAK-UNK-8145c7a0-6
0.190

View
O=S(=O)(NCCc1ccccc1)c1nnc(CN2CCC=C(F)C2)s1

MAK-UNK-8145c7a0-2
0.190

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cnccc2OC(=O)c2ccc(S(N)(=O)=O)cc2)c1

MAK-UNK-de9577cf-16
0.190

View
N#CCNC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1

MAR-TRE-0fda4e82-16
0.189

View
CC(=O)NC(Cc1ccc(O)cc1S(=O)(=O)NCCc1ccccc1)C(=O)NCC#CBr

MAK-UNK-c44f4be0-2
0.189

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=CN2CCCc3ccc(S(N)(=O)=O)cc32)c2cccnc2)c1

MAK-UNK-9a6be56d-14
0.189

View
CN1c2cc(S(N)(=O)=O)ccc2CCC1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-9a6be56d-31
0.189

View
CC1(C)CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2

LOR-NEU-c8f11034-8
0.189

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

MAK-UNK-c44f4be0-6
0.188

View
O=C(CC1CCCCC1)Nc1cncc(S(=O)(=O)NCCc2ccccc2)c1

MAK-UNK-b2c98f02-4
0.188

View
CCNc1cc(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)c(C#N)cn1

MAK-UNK-148caf23-2
0.188

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2N2CCCc3ccc(S(N)(=O)=O)cc32)c1

MAK-UNK-9a6be56d-19
0.188

View
O=S(=O)(Nc1cc2c(cc1OCc1ccccc1)OCO2)c1ccccc1

ROD-UFR-74bef589-1
0.188

View
O=C1CC(c2ccc(N(C(=O)c3cocn3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)CC(=O)N1

ALP-POS-95f71980-27
0.188

View
Cc1nnc(CN2CCC=C(F)C2S(=O)(=O)NCCc2ccccc2)s1

MAK-UNK-8145c7a0-4
0.187

View
Cc1ccccc1-c1nc2scc(CCNS(=O)(=O)CCc3ccccc3)n2n1

MAT-POS-ea426761-3
0.187

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NCCc2ccccc2)cc1

DAN-MCD-34fd4f29-1
0.187

View
COC(=O)c1ccc(S(=O)(=O)NNCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)cc1

MAK-UNK-de9577cf-1
0.187

View
Cc1ccncc1NC(=O)C(CCc1ccccc1)c1cc(Cl)cc(OC2CC(=O)N2)c1

ALP-POS-3fc1724e-6
0.187

View
CCN(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-49
0.186

View
O=C(COc1ccccc1)NCCc1ccccc1

ALE-UNK-fca05062-4
0.186

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

MAK-UNK-c44f4be0-8
0.186

View
O=C(c1ccccc1)N(C1CCC(O)CC1)S(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-72a8c209-7
0.185

View
CC(C)(C)OC(=O)Nc1ccc(-c2c(F)cccc2CCNS(=O)(=O)c2ccccc2)[nH]c1=O

HUB-UNK-9845d277-15
0.185

View
CC(=O)SCCNC(=O)CNCCc1ccccc1

MAK-UNK-194150d3-12
0.185

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
0.185

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

ARI-TAT-5792557e-22
0.185

View
O=c1[nH]nc(SCc2cccc(Br)c2)n1CCc1ccccc1

KRI-MAR-d2e3ef86-11
0.185

View
CNC(Cl)(C(=O)N1Cc2ccccc2C(c2ccccc2)C1)c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-702fb7d3-20
0.184

View
CSC1CN=C(CC=O)C1NCCc1ccccc1

MAK-UNK-194150d3-5
0.184

View
CN1C(=O)c2ccc(S(=O)(=O)NC(=O)c3cncnc3)cc2C1=O

MAR-TRE-66ac689e-6
0.184

View
CC(CCc1ccccc1)N1CC2CC1CN2C(=O)CCl

MAK-UNK-df1a028e-4
0.184

View
CNS(=O)(=O)c1cc2c(cc1OCc1ccccc1)OCO2

ROD-UFR-d767f115-1
0.184

View
O=C(CC1CCCCC1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)nc1

MAK-UNK-b2c98f02-3
0.184

View
CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)S3)CC1

MAT-POS-b5746674-53
0.184

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1C[C@@H](Oc2ccccc2)C1

BRU-THA-92256091-81
0.184

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1C[C@H](Oc2ccccc2)C1

BRU-THA-92256091-82
0.184

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)c2cc(Cl)c(F)cc2C1=O

EDJ-MED-ce467fd5-2
0.183

View
O=C(CCl)C1(NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)Cc2ccccc2C(c2ccccc2)C1

MAK-UNK-702fb7d3-4
0.183

View
CN1CCCc2ccc(S(N)(=O)=CNCc3cc(-c4ccccc4F)n(S(=O)(=O)c4cccnc4)c3)cc21

MAK-UNK-9a6be56d-25
0.183

View
CC(C)(C)c1ccc(N(C(=O)c2cn(C3COCC3=O)nn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-37
0.183

View
Cc1noc([C@@H](C)S(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1

JAG-UCB-a3ef7265-21
0.183

View
Cc1ccncc1N(CC1CC1C(F)(F)F)C(=O)Cc1cccc(Cl)c1

JOH-UNI-a38a7bdd-8
0.182

View

Discussion:

Contributor: Arijit Roy, TATA Consultancy Services Limited - Mon, 18 May 2020 04:04:13 +0000