Molecule Details

MAT-POS-b5746674-111 View Submission
Cc1oc(-c2ccc(C(=O)N3CCc4ccccc43)cc2)nc1CS(=O)(=O)c1ccccc1
Molecular Properties
SMILES:
Cc1oc(-c2ccc(C(=O)N3CCc4ccccc43)cc2)nc1CS(=O)(=O)c1ccccc1
MW: 458.13
Fraction sp3: 0.15
HBA: 5
HBD: 0
Rotatable Bonds: 5
TPSA: 80.48
cLogP: 4.83
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-9147941451
MolPort: MolPort-007-762-279

Cc1ccc(-n2cnc3cc(C(=O)N4CCc5ccccc54)ccc32)c(C)c1

MAT-POS-b5746674-113
0.352

View
O=C(Cc1cncnc1)N1CCc2ccccc21

SAD-SAT-24589cd1-7
0.312

View
N#Cc1cnc(SCC(=O)N2CCc3ccccc32)nc1N

MAR-TRE-0fda4e82-5
0.308

View
N#Cc1cccnc1SCC(=O)N1CCc2ccccc21

MAR-TRE-1c920f6f-82
0.302

View
Cc1cc2c(=O)n(CC(=O)N3CCc4ccccc43)c3cccnc3n2n1

MAR-TRE-3e4e6814-37
0.267

View
O=S(=O)(Cc1ccccc1F)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1

LON-WEI-4d77710c-2
0.261

View
O=S(=O)(Cc1ccccc1F)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1

LON-WEI-5e7d1b3e-2
0.261

View
Cc1ccncc1NC(=O)CN1CCCc2ccccc21

BEN-DND-6de5dfa0-13
0.250

View
Cc1ccncc1NC(=O)CN1CCCc2ccccc21

BEN-DND-93268d01-12
0.250

View
O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)N1CCc2ccccc21

MAR-TRE-04c86cea-16
0.248

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)cc3o2)cc1

DRA-CSI-3ab97369-1
0.244

View
O=C(Nc1cnc2ccccc2c1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1

MAR-TRE-f6f5f473-33
0.238

View
COc1cc(OC)cc(C(=O)Nc2nc3c(s2)CN(S(=O)(=O)c2ccccc2)CC3)c1

MAT-POS-b5746674-29
0.238

View
CC1CCc2ccccc2N1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-43
0.236

View
CS(=O)(=O)NC[C@@H](C(=O)N1CCc2ccncc21)c1ccccc1

DAN-RED-da448e80-2
0.235

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

MAT-POS-b5746674-112
0.233

View
O=C(NCS(=O)(=O)c1ccccc1)c1conc1CCl

MAR-TRE-a78003aa-78
0.233

View
O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)N1CCc2ccccc21

MAR-TRE-b77b7921-38
0.230

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccccc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-1
0.228

View
NS(=O)(=O)c1ccc(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)cc1

JAR-IMP-ed466bb3-13
0.225

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1

BEN-DND-09b88bf4-1
0.223

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1

BEN-DND-6de5dfa0-2
0.223

View
CC(=O)N(C)CCCN1c2ccccc2CCc2ccccc21

KEN-UNI-c79d77dd-1
0.220

View
Cc1ccncc1NC(=O)Cc1cccc2c1CNCC2

ADA-UCB-6c2cb422-4
0.219

View
CN(CCCN1c2ccccc2CCc2ccccc21)C(=O)c1cnn[nH]1

MAT-POS-ea426761-93
0.218

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

GIA-UNK-595fac82-4
0.218

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAR-TRE-6a44bbf2-21
0.216

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAK-UNK-7c9d1431-9
0.216

View
CN1CCc2nc(NC(=O)c3ccc(Cc4ccccc4)cc3)sc2C1

MAT-POS-b5746674-27
0.216

View
O=C(CCl)N1CCN(Cc2ccc(-c3cccn3S(=O)(=O)c3ccccc3)s2)CC1

MAK-UNK-c74072e5-1
0.213

View
O=C(S)C1CCN(S(=O)(=O)c2ccccc2)CC1

GIA-UNK-5ec6c2b8-4
0.213

View
NS(=O)(=O)C1Cc2ccccc2N(CCNS(=O)(=O)c2ccccc2)C1

JAR-KUA-41bd5a3d-18
0.212

View
O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1

GIA-UNK-eaadd1d4-3
0.212

View
Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)N5CCN(c6ccccc6)CC5)nc34)n2)c1

KOV-VNK-5e1a909f-50
0.210

View
Cc1noc(CC(NC(=O)NC(c2cncc(Br)c2)C2CC2)c2ccccc2)n1

BAR-COM-4e090d3a-46
0.210

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1

RED-SAT-26a928c9-1
0.209

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-1
0.209

View
O=C(Nc1cccnc1)N1CCC(CN2CCc3ccccc32)CC1

RED-RED-10c9212c-5
0.208

View
NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCl

MAR-TRE-6a44bbf2-33
0.208

View
NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCl

SAD-SAT-5b1897b2-7
0.208

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCOCC2)Cc2ccccc21

EDJ-MED-139368ae-1
0.208

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-1
0.208

View
CCOC(=O)/C=C/N1CCN(S(=O)(=O)c2ccccc2)CC1

PEI-IMP-3d837503-1
0.208

View
O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)N1CCN(c2ccccc2F)CC1

KOV-VNK-5e1a909f-44
0.207

View
O=C(Nc1cncc2ccccc12)C1(CS(=O)(=O)c2ccccc2)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-3
0.207

View
O=C(Nc1cccc(Cl)c1)N[C@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)N3CCc4ccccc43)N2C1

BRU-UNI-248b30bc-26
0.207

View
Cc1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)sc1S(N)(=O)=O

JAR-KUA-41bd5a3d-4
0.206

View
O=C(Cc1cccc(Cl)c1)N1CC(O)Cc2ccccc21

MAT-POS-7174c657-2
0.205

View
C#CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1

PEI-IMP-3d837503-4
0.204

View
CS(=O)(=O)NC[C@@H](C(=O)N1CCc2ccncc21)c1cccs1

DAN-RED-da448e80-18
0.203

View
O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccccc1

PEI-IMP-e4a008a2-1
0.202

View
Cc1onc(-c2ccccc2)c1C(=O)N(Cc1nccn1C)C1CC1

MAT-POS-ea426761-35
0.202

View
COc1ccc(-c2nc3ccc(-c4ccc(NC(=O)c5ccccc5)nc4)cc3o2)cc1

DRA-CSI-3ab97369-8
0.202

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc(CN(C)C)cc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-12
0.200

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc([N+](=O)[O-])cc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-13
0.200

View
CS(=O)(=O)N1CCN(C(=O)CCl)CC1c1ccccc1

DUN-NEW-f8ce3686-22
0.200

View
O=C(CCl)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21

AHN-SAT-de2502ba-11
0.200

View
CN1CCN(S(=O)(=O)N2Cc3ccccc3C(C(=O)Nc3cncc4ccccc34)C2)CC1

EDJ-MED-139368ae-5
0.200

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

HIR-FOR-a67ea703-1
0.200

View
NS(=O)(=O)c1ccc2c(c1)N(CC(=O)N1Cc3ccccc3C(c3ccccc3)C1)CCC2

JAR-IMP-ed466bb3-6
0.198

View
O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)NC1CCCCC1

KOV-VNK-5e1a909f-37
0.198

View
Cc1cc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c(C)c1

KOV-VNK-5e1a909f-20
0.198

View
O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)N1CCN(c2ccccc2)CC1

KOV-VNK-5e1a909f-43
0.198

View
O=C1Cc2ccccc2N(C(=O)Cc2cccc(Cl)c2)C1

ROB-CAM-6936528f-1
0.198

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5)CC4)cc3o2)c(Br)c1

DRA-CSI-3ab97369-7
0.197

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCC2)Cc2ccccc21

EDJ-MED-139368ae-2
0.197

View
COc1ccc([C@@H](CNS(C)(=O)=O)C(=O)N2CCc3ccncc32)cc1

DAN-RED-da448e80-14
0.197

View
CCN1CCc2nc(NC(=O)c3cccc(S(C)(=O)=O)c3)sc2C1

MAT-POS-b5746674-22
0.197

View
Cc1nc2c(c(=O)n1C)CCN(C(=O)CCc1ccccn1)CC2

MAR-TRE-c8530538-47
0.197

View
O=C(Cc1cccc(Cl)c1)N1CCc2ccncc21

SAM-UNK-2684b532-14
0.196

View
O=C(c1nc(-c2csc(S(=O)(=O)N3CC=C(c4ccccc4)CC3)c2)no1)N1CCOCC1

MAT-POS-b5746674-86
0.195

View
N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1

TAT-ENA-80bfd3e5-2
0.195

View
CC(=O)N1CCN(CC(=O)Nc2cnccc2-c2ccccc2)CC1

EDJ-MED-3c65e9ce-3
0.195

View
Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

BEN-DND-09b88bf4-3
0.194

View
Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

NAU-LAT-3f5f3993-5
0.194

View
Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

BEN-DND-6de5dfa0-3
0.194

View
CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1

WIL-LEE-23e8b574-1
0.194

View
C=CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1

PEI-IMP-3d837503-2
0.194

View
CN1CCCc2ccc(S(=O)(=O)C(=O)N3Cc4ccccc4C(c4ccccc4)C3)cc21

JAR-IMP-ed466bb3-1
0.194

View
O=C(CN1C(=O)CCc2ccccc21)Nc1cccnc1

MAR-TRE-2fd8122f-54
0.193

View
O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1

MAR-UCB-f313ec4d-6
0.193

View
Cc1ccc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c1

KOV-VNK-5e1a909f-21
0.193

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc(C(F)(F)F)cc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-2
0.193

View
O=C(Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O)NC1CCCC1

KOV-VNK-5e1a909f-39
0.193

View
CN(Cc1ccccc1N1CCOCC1)C(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1

TAT-ENA-80bfd3e5-34
0.192

View
N#Cc1cnc(SCC(=O)N2CCc3cc(Br)ccc32)nc1N

MAR-TRE-0fda4e82-4
0.192

View
Cc1cc(CN(CCCN(C)CN2CCCc3ccc(S(N)(=O)=O)cc32)C(=O)NC2CC2)no1

DAR-DIA-37454fd7-1
0.191

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc(C#N)cc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-14
0.191

View
CC1(CS(=O)(=O)N2Cc3ccccc3C(C(=O)Nc3cncc4ccccc34)C2)CS(=O)(=O)C1

EDJ-MED-28cccd0c-3
0.191

View
CNC(=O)CS(=O)(=O)c1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-58
0.191

View
CC(=O)N1CCOC(CNc2cc(-c3ccccc3)nc3ccnn23)C1

MAR-TRE-dab8f6ea-32
0.190

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1N1CCCc2ccc(S(N)(=O)=O)cc21

MAK-UNK-9a6be56d-12
0.190

View
CS(=O)(=O)NC[C@@H](C(=O)N1CCc2ccncc21)c1ccc(F)cc1

DAN-RED-da448e80-6
0.190

View
CS(=O)(=O)NC[C@@H](C(=O)N1CCc2ccncc21)c1ccc(Cl)cc1

DAN-RED-da448e80-10
0.190

View
O=C(c1cc(=O)[nH]c2cc(F)ccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAT-POS-590ac91e-57
0.190

View
CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)CC1

MAR-TRE-fd17a9b8-56
0.190

View
O=C(c1cc(=O)[nH]c2ccc(F)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1

MAT-POS-590ac91e-56
0.190

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CCOCC2)Cc2ccccc21

EDJ-MED-28cccd0c-1
0.190

View
CC(=O)Nc1cnccc1CN1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-2
0.190

View
NC(=O)NCCCNC(=O)Nc1ccccc1N1CCc2ccccc21

AAR-UNI-c25c2f1e-92
0.190

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Discussion:

Contributor: Matt Robinson, PostEra - Wed, 22 Jul 2020 02:28:58 +0000