Molecule Details

TER-UNK-b9d4d16f-4 View Submission
Cc1ccc(Nc2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)c(C)c1
Molecular Properties
SMILES:
Cc1ccc(Nc2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)c(C)c1
MW: 380.15
Fraction sp3: 0.12
HBA: 4
HBD: 1
Rotatable Bonds: 2
TPSA: 51.1
cLogP: 5.11
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter82_pyridinium

Ketone

Cc1ccc(Nc2nc(-c3ccccn3)cs2)c(C)c1

MAT-POS-b5746674-50
0.258

View
Cc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3cccnc3)C2=O)c(C)c1

JAG-UCB-1d922829-2
0.252

View
Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccncc3)c(=O)c3ncccc32)c(C)c1

MAR-TRE-74c6519b-37
0.224

View
Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)c(C)c1

MAR-TRE-04c86cea-99
0.222

View
Cc1cc(O)c2c3c(ccc2c1)C(=O)c1c(O)cccc1C3=O

MAR-UNI-c84db004-12
0.221

View
COc1cc(Nc2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)c(C)cn1

DRV-UNK-64047f27-9
0.212

View
COc1cc(Nc2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)c(C)cn1

DRV-UNK-dd7f8c68-7
0.212

View
Cc1cccc(NC(=O)CN2C(=O)C(=O)c3ccccc32)c1

LOR-NOR-30067bb9-8
0.208

View
Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)c(C)c1

WAR-XCH-b0339bbe-12
0.204

View
Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)c(C)c1

WAR-XCH-79d12f6e-1
0.204

View
Cc1cccc(C)c1NC(=O)CN1C(=O)C(=O)c2ccccc21

LOR-NOR-30067bb9-17
0.204

View
Cc1ccc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c(Br)c1

LON-WEI-5e7d1b3e-4
0.204

View
Cc1ccc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c(Br)c1

LON-WEI-4d77710c-4
0.204

View
Cc1cccc(N(C(=O)NS(C)(=O)=O)c2ccc3c(c2)Cc2ccccc2-3)c1

MAK-UNK-af83ef51-3
0.204

View
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c(C)c1

MAR-TRE-f5c2d31c-52
0.204

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

MAT-POS-b5746674-51
0.198

View
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(C)c1

MAR-TRE-f5c2d31c-29
0.195

View
Cc1ccc(NCc2ccccc2)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

NAU-LAT-f723e322-5
0.194

View
Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)CCn1c(=O)n(C)c2ccccc21

SER-UNI-985a0e14-3
0.194

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

BAR-COM-0f94fc3d-4
0.189

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c(C)c1

AAR-POS-d2a4d1df-36
0.188

View
CC(=O)NCCC1CNc2c(CC(=O)Nc3ccccc3C)cccc21

WJF-WAB-5e8b96ca-1
0.186

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

MAT-POS-b5746674-113
0.184

View
Cc1ccc(S(=O)(=O)NC(=O)Cn2ccccc2=O)cc1

JAN-GHE-4287bd1a-2
0.184

View
Cc1ccc(NCc2nnc3n(C)c(=O)c4ccccc4n23)cc1C

WIL-UNI-d4749f31-1
0.183

View
Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5ccc(C)cc5Cl)nc34)n2)cc1

KOV-VNK-5e1a909f-32
0.183

View
Cc1ccc(Oc2cccc(NC(=O)NCc3cnnn3C)c2)c(C)c1

BAR-COM-4e090d3a-48
0.181

View
Cc1cccc(COC(=O)c2cccc3c2NC(=O)C3=O)c1

LOR-NOR-30067bb9-2
0.181

View
COc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2ccccc2C#N)c1

DAR-DIA-d6e5861b-10
0.180

View
Cc1cccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-b77b7921-11
0.180

View
Cc1cccc(NC(=O)[C@@H](c2ccccc2)N2Cc3ccccc3C2=O)n1

LON-WEI-b2874fec-17
0.180

View
C=CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCOCC1

SAD-SAT-f0a2747f-5
0.180

View
Cc1ccc(S(=O)(=O)NCc2ccccc2C#N)c(C)c1

WAR-XCH-79d12f6e-2
0.180

View
Cc1ccncc1NC(=O)Cc1ccccc1-c1ccccn1

THO-SYG-cc9e9a11-2
0.179

View
Cc1ccc(-c2cc(-c3ccccc3Cl)nc(NC(=O)NCc3ccccc3)n2)cc1

MAT-GRU-7002a1a0-1
0.179

View
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c(Cl)c1

MAR-TRE-f5c2d31c-35
0.178

View
Cc1ccc(S(=O)(=O)N(Cc2ccccc2C)C2CCC(O)CC2)c(C)c1

WAR-XCH-bdd24732-47
0.178

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

KOV-VNK-5e1a909f-20
0.177

View
C=CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1

JAN-GHE-4287bd1a-1
0.177

View
CNC(=O)C1(N2CC(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3ccccc3C2=O)CC1

EDG-MED-9fc99cca-4
0.177

View
Cc1ccc(S(=O)(=O)N2CC3CC2CN3C(=O)CCl)c(C)c1

MAK-UNK-3f402c2b-12
0.176

View
COc1cc(Cl)c(C)cc1NC(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-4d77710c-36
0.176

View
COc1cc(Cl)c(C)cc1NC(=O)Nc1cn(C)c(=O)c2ccccc12

LON-WEI-5e7d1b3e-36
0.176

View
Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O

MAR-TRE-ebcc4ad6-43
0.176

View
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

AAR-POS-0daf6b7e-3
0.175

View
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

WAR-XCH-79d12f6e-6
0.175

View
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

RHE-UNK-eb059eb9-1
0.175

View
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-13
0.175

View
Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)NC3CCN(C(=O)CCl)CC3)cc2)c(C)c1

DAV-UNK-07f953a2-1
0.175

View
Cc1ccc(C)c(S(=O)(=O)N2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3f402c2b-17
0.175

View
Cc1cccc(CN2CCN(C(=O)C(Cl)NC=O)CC2)c1

MAK-UNK-af83ef51-10
0.175

View
Cc1ccc(OCCN2C(=O)C(=O)c3cccc(Cl)c32)cc1

LOR-NOR-30067bb9-5
0.175

View
Cc1cccc(Cn2c(=O)n(CCNC(=O)c3cccc(C#N)c3)c3ncccc32)c1

MAR-TRE-f6f5f473-41
0.175

View
Cc1ccc(S(=O)(=O)N(C(=O)C(C)C2CCCCC2)C2CCC(O)CC2)c(C)c1

WAR-XCH-bdd24732-46
0.174

View
Cc1ccc(OCCC(NC(=O)c2ccc(C=O)cc2)N2CCC(O)CC2)cc1

MAK-UNK-acefcb18-18
0.174

View
Cn1c(O)c(NCC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-9
0.174

View
N#CCCCN1C(=O)C(=O)c2ccccc21

MAR-TRE-0fda4e82-26
0.174

View
Cc1ccc(CNc2ncccc2NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1

MAR-TRE-f6f5f473-27
0.174

View
COc1ccc(CCn2c(=O)c3ncccc3n(Cc3cccc(C)c3)c2=O)cc1OC

MAR-TRE-04c86cea-15
0.174

View
Cn1c(=O)c(-c2cc[nH]c(=O)c2)cc2ccccc21

STE-DES-31efaedb-1
0.173

View
Cc1cccc(CC(=O)NCc2nnn(C)n2)c1

RAF-POL-b61b4b25-9
0.173

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

MAK-UNK-194150d3-1
0.173

View
COC(=O)[C@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O

MAR-TRE-e86a56b5-84
0.173

View
CCC(=O)NC(CCOc1ccc(C)cc1)N1CCC(O)CC1

MAK-UNK-acefcb18-16
0.173

View
O=C1C(=O)N(Cc2cc(=O)[nH]c3ccccc23)c2ccccc21

DAR-DIA-53551c05-21
0.173

View
Cc1cccc(C2CN(C(=O)CCl)Cc3ccccc32)c1

NIR-THE-c331be7a-6
0.173

View
Cc1ccc(C(NC(=O)c2cncnc2)c2cccc(S(C)(=O)=O)c2)c(C)c1

MAR-TRE-9d18ae8c-3
0.173

View
Cc1ccc(Nc2ccccc2C(=O)N2CCC(C3CCNC3)CC2)cc1

LON-WEI-b2874fec-2
0.173

View
CNCC1CCCN(C(=O)[C@@H](c2ccccc2)N2Cc3ccccc3C2=O)C1

LON-WEI-b2874fec-26
0.172

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

LON-WEI-4d77710c-19
0.172

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

LON-WEI-5e7d1b3e-19
0.172

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

KOV-VNK-5e1a909f-21
0.172

View
Cc1cccc(C(CNS(C)(=O)=O)N2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3e0761f8-4
0.171

View
CCc1nc(SCC(=O)Nc2ccccc2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-60
0.171

View
Cc1ccc2c(CC(=O)Nc3cnc4ccccc4c3)cc(=O)oc2c1

UNK-UNK-2ede4078-80
0.171

View
CNC(=O)C1(N2C[C@@H](C(=O)Nc3cncc4ccccc34)c3ccccc3C2=O)CC1

BEN-DND-f6031113-24
0.171

View
CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2ccccc2C#N)c1

DAR-DIA-d6e5861b-6
0.171

View
O=C(O)[C@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O

MAR-TRE-e86a56b5-5
0.170

View
Cc1ccccc1NC(=O)CC1SC(=O)N(c2ccccc2)C1=O

LON-WEI-4d77710c-75
0.170

View
Cc1ccccc1NC(=O)CC1SC(=O)N(c2ccccc2)C1=O

LON-WEI-5e7d1b3e-75
0.170

View
Cc1ccccc1C1=N/C(=C/c2ccc(N3CCOCC3)s2)C(=O)O1

DAR-DIA-8b715a25-11
0.170

View
Cc1ccc(C(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)c(C)c1

MAR-TRE-f6f5f473-38
0.169

View
Cc1cc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)c(C)c1

KOV-VNK-5e1a909f-34
0.169

View
O=C1c2ccccc2C2=NN=C(c3ccccc3)Cc3cccc1c32

CHE-UNK-3dacc16b-2
0.168

View
O=C(CCN1Cc2ccccc2C1=O)Nc1cccnc1

MAR-TRE-74c6519b-42
0.168

View
N#Cc1ccccc1NC(=O)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-23
0.168

View
Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)Nc3cccnc3)ccc21

MAR-TRE-d0525fbf-33
0.168

View
Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21

MAR-TRE-3e4e6814-32
0.168

View
Cc1ccncc1-c1ccc(=O)n(-c2cccc(C(=O)Nc3ccco3)c2)c1

BEN-VAN-5787f7d3-5
0.168

View
Cc1cccc(Cn2c(=O)n(CCNC(=O)[C@@H]3CCCO3)c3ncccc32)c1

MAR-TRE-3e4e6814-94
0.168

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

LON-WEI-b2874fec-20
0.167

View
Cc1ccc(C(c2cccc(C)c2)N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-ec98eaf6-9
0.167

View
COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c(OC)c1

LON-WEI-5e7d1b3e-18
0.167

View
Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5cc(C)ccc5C)nc34)n2)cc1

KOV-VNK-5e1a909f-29
0.167

View
Cc1ccccc1C(C)NC(C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1

RED-RED-10c9212c-34
0.167

View
Cc1ccc2occ(CC(=O)Nc3cncc4ccccc34)c2c1

BAR-COM-0f94fc3d-47
0.167

View
Cc1ccc(C)c(S(=O)(=O)NCc2ccccc2C#N)c1

WAR-XCH-79d12f6e-11
0.167

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

LON-WEI-b2874fec-27
0.167

View
COc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c(OC)c1

LON-WEI-4d77710c-18
0.167

View
CNC(=O)[C@@H](C(C)C)N1C[C@@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2ccccc2C1=O

BEN-DND-f6031113-19
0.167

View

Discussion:

Contributor: Teresa Augustin - Wed, 25 Nov 2020 18:32:27 +0000