Molecule Details

MAR-TRE-f5c2d31c-1 View Submission
O=C1CC(c2ccco2)Cc2nc(NCc3ccccc3)ncc21
Molecular Properties
SMILES:
O=C1CC(c2ccco2)Cc2nc(NCc3ccccc3)ncc21
MW: 319.13
Fraction sp3: 0.21
HBA: 5
HBD: 1
Rotatable Bonds: 4
TPSA: 68.02
cLogP: 3.59
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-8508035267
MolPort: MolPort-002-092-066

Ketone

Nc1ncc2c(n1)CC(c1ccco1)CC2=O

MAR-TRE-f5c2d31c-31
0.554

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O=C(CCl)N1N=C(c2cccs2)CC1c1ccco1

NIM-UNI-13494739-10
0.250

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NC(=O)C1CCN(C(=O)c2csc(NCc3ccccc3)n2)CC1

MAR-TRE-fd17a9b8-6
0.245

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NC(=O)C1CC(c2ccnc(Cl)c2NC(=O)CCl)CC1c1ccccc1

MED-COV-4280ac29-20
0.238

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Nc1ccc(NC(=O)C2(NC(=O)NCc3ccccc3)CCCC2)cn1

MAR-TRE-f6f5f473-90
0.233

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O=S1(=O)C=CC(NCc2ccccc2)C1

MAK-UNK-752736de-12
0.229

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Nc1ccc(NC(=O)[C@@H]2CCCO[C@@H]2c2ccccc2)cn1

MAR-TRE-f6f5f473-74
0.228

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O=S1(=O)C=NC(NCc2ccccc2)C1

MAK-UNK-942dcb71-18
0.226

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COc1ccc(-c2nc3ccc(-c4ccc(NCc5ccccc5)nc4)cc3o2)cc1

DRA-CSI-3ab97369-10
0.225

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NS(=O)(=O)c1ccc(N2CCC(c3ccco3)CC2)cc1

WAR-XCH-b72a1bbc-7
0.225

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O=S1(=O)CC(NCc2ccccc2)C=N1

MAK-UNK-942dcb71-17
0.224

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CNc1ccc(NC(=O)[C@@H]2CCCO[C@@H]2c2ccccc2)cn1

MAR-TRE-04c86cea-79
0.223

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O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1ccccc1

MAR-TRE-04c86cea-6
0.219

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CN1C(=O)C[C@@H](C(=O)Nc2cccnc2)[C@@H]1c1ccccc1

MAR-TRE-74c6519b-51
0.218

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Cc1ccccc1S(=O)(=O)Nc1ccccc1C1=NN(C(=O)CCC(=O)O)C(c2ccco2)C1

TAT-ENA-80bfd3e5-18
0.215

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O=C(Cc1cccc(Cl)c1)NC1CC(=O)c2ccccc21

RUB-POS-1325a9ea-16
0.214

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O=C(Cc1cccc(Cl)c1)NC1CC(=O)c2ccccc21

ALP-POS-8b8a49e1-6
0.214

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2)c2cccnc21

MAR-TRE-3e4e6814-5
0.214

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COc1ccc(C2=NN(C(=O)CCl)C(c3ccco3)C2)cc1

NIM-UNI-13494739-11
0.214

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O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccco1

MAT-POS-b5746674-61
0.212

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C=CC(=O)NC(C(=O)NCc1ccccc1)c1cccnc1

NIM-UNI-bb9030bf-1
0.212

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NC(=O)[C@@H]1CN(Cc2cccnc2)C[C@H]1c1ccccc1

DUN-NEW-d8381160-1
0.212

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N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-f6f5f473-80
0.210

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Brc1ccc(-c2nnc(NCc3ccccc3)s2)s1

DRA-CSI-3ab97369-17
0.209

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Brc1ccc(-c2nnc(NCc3ccccc3)s2)s1

DRA-CSI-57d71107-1
0.209

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O=C(C[C@H](NCc1ccccc1)C(=O)O)Nc1cccnc1

MAR-TRE-74c6519b-47
0.208

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O=C1NCC[C@H]1c1cc(Cc2ccccc2)nc(B(O)O)c1

RAJ-NOV-842d5654-4
0.208

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

NAU-LAT-f723e322-5
0.208

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NC(=O)C1CCN(CC(=O)Nc2ncc3c(n2)CCCC3=O)CC1

MAR-TRE-fd17a9b8-98
0.208

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O=C(CC(=O)N1CCOCC1)NCc1ccccc1

GIA-UNK-3f36037a-6
0.207

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O=C(COC(=O)c1ccco1)Nc1cccnc1Cl

MAR-TRE-9c797165-96
0.206

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Nc1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cn1

MAR-TRE-74c6519b-24
0.206

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O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1ccccc1

MAR-TRE-f6f5f473-82
0.205

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O=C(NCc1cccc(CNC(=O)c2ccco2)c1)c1ccco1

MAR-TRE-fd17a9b8-37
0.205

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O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.205

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O=C(NCc1ccccc1)NCc1cccc(NC(=O)c2ccco2)c1

AAR-UNI-c25c2f1e-35
0.204

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O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NCc1ccco1

MAR-TRE-4b834d9a-50
0.204

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O=C(CCl)N1N=C(c2cc3ccccc3o2)CC1c1ccco1

TAT-ENA-80bfd3e5-15
0.202

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

MAT-GRU-7002a1a0-1
0.202

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CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCc2ccccc2)c2cccnc2)cc1

ALP-POS-02c6a514-57
0.202

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Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccccc1

MED-COV-4280ac29-19
0.200

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Cc1ccc(C2=NN(C(=O)CCl)C(c3ccco3)C2)cc1

UNK-UNK-2ede4078-77
0.200

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CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1cnn(Cc2ccccc2)c1

MAR-TRE-799db12b-67
0.200

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

MAT-POS-b5746674-51
0.200

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O=C(CCl)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1

NIM-UNI-13494739-12
0.200

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CC(NC(=O)C(Cc1ccccc1)NC(=O)c1ccco1)c1ncco1

BAR-COM-4e090d3a-7
0.200

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Nc1nc(CN2CC3CC2CN3C(=O)CCl)ncc1Cc1ccccc1

MAK-UNK-ec98eaf6-7
0.200

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Cc1ccc(C2=NN(C(=O)CCl)C(c3ccco3)C2)cc1

NIM-UNI-13494739-2
0.200

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O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccccc1

MAR-TRE-04c86cea-23
0.198

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O=C(Cn1c(=O)c2nncn2c2ncccc21)NCc1ccccc1

MAR-TRE-74c6519b-27
0.198

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Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc32)cc1

MAR-TRE-f6f5f473-55
0.198

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccccc1

MAR-TRE-f6f5f473-94
0.198

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O=C(CNc1cccc(NC(=O)C2CC=CC2)c1)NCc1ccccc1

AAR-UNI-c25c2f1e-21
0.198

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COCCn1cc(CC(=O)NCc2ccccc2)c2cccnc21

MAR-TRE-3159af1a-14
0.198

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N#Cc1cc([C@@H]2CCNC2=O)cc(Cc2ccccc2)n1

RAJ-NOV-842d5654-2
0.198

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O=C(NCC1CC2(CCO1)NC(=O)N(Cc1ccccc1)C2=O)c1cncnc1

MAR-TRE-799db12b-21
0.197

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Cc1cc2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc3n2n1

MAR-TRE-3e4e6814-14
0.196

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O=C(NC1C2CC(C1NCc1ccccc1)N(C(=O)CCl)C2)c1ccccc1

MAK-UNK-10799360-2
0.196

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O=C(NCc1nnc(CCc2ccccc2)o1)c1cncnc1

MAR-TRE-9d18ae8c-81
0.196

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O=C(Nc1cccc2cnccc12)C1CC1c1ccccc1

UNK-UNK-2ede4078-32
0.196

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O=C(NC(=O)C1CNCC1c1ccccc1)c1cncnc1

MAR-TRE-92684b97-38
0.196

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O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1

LON-WEI-1908424e-1
0.196

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O=C(NCc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-2
0.196

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COc1ccc(-n2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc32)cc1

MAR-TRE-4b834d9a-23
0.195

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O=S(=O)(NCCc1ccccc1)C(NCc1ccco1)c1cccc(F)c1

SUG-SAT-4be79373-4
0.194

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O=C(c1cnccn1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-11
0.194

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Cc1c(N)cncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-2
0.194

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O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.193

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O=C(NCc1ccnn1CCc1ccccc1)c1cncnc1

MAR-TRE-4f781e27-48
0.192

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CC(NC(=O)c1cncnc1)C(=O)NCc1ccco1

MAR-TRE-be9ff7d2-68
0.192

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O=C1CC(c2ccc(S(=O)(=O)NCc3ccco3)cc2)CN1

MAR-TRE-fd17a9b8-21
0.192

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O=C(CCl)CNC(=O)CC(=O)NCc1ccccc1

GIA-UNK-3f36037a-5
0.191

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N#C/C(C(=O)NCc1ccccc1)=C(/O)CCl

JOH-UNI-c7afdb96-15
0.191

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Cc1ccncc1NC(=O)CN1CCN(C(=O)OCc2ccccc2)CC1

BEN-DND-09b88bf4-7
0.191

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O=C(CCl)N1N=C(c2ccc3ccccc3c2)CC1c1ccccc1

TAT-ENA-80bfd3e5-5
0.190

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O=[N+]([O-])c1cnc(Sc2nnc(-c3ccco3)n2-c2ccc(OCc3ccccc3)cc2)s1

LON-WEI-5e7d1b3e-61
0.190

View
O=[N+]([O-])c1cnc(Sc2nnc(-c3ccco3)n2-c2ccc(OCc3ccccc3)cc2)s1

LON-WEI-4d77710c-61
0.190

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NC(=O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccccc1

DUN-NEW-f8ce3686-1
0.189

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CC(C)(C)OC(=O)C(C)(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-66ac689e-70
0.189

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Cc1nnc2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc3n12

MAR-TRE-3e4e6814-12
0.189

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O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccccc1

MAR-TRE-3e4e6814-84
0.189

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O=C(Cc1ccccc1)Nc1c[nH]c2nccc(NC(=O)C3CCCCC3)c12

DAR-DIA-03336633-14
0.189

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O=C(NC1=CC=C(F)C1)Nc1ccc(CNc2ccccc2)cc1

CAS-DEP-e179b1f5-2
0.188

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O=C(NS(=O)(=O)N1CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-43
0.188

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1ccccc1

MAR-TRE-3e4e6814-73
0.188

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CC1(c2ccc(CNC(=O)c3cc(C4CC4)nc4c3cnn4Cc3ccccc3)cc2)NC(=O)NC1=O

BEN-BAS-43e7cce2-1
0.188

View
O=C(CCl)Nc1nc(=O)n(Cc2ccccc2)cc1-c1cccnc1

MED-COV-4280ac29-28
0.187

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CCc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-36
0.187

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O=C(COCc1cc(-c2ccco2)on1)NC1CCCCC1

MAR-TRE-fd17a9b8-96
0.187

View
O=C(Cc1ccccc1)Nc1cccnc1Cl

MAK-UNK-a7b37c5e-3
0.187

View
NC(=O)[C@H]1CC(Cc2ccccc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-7
0.186

View
N[C@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)c1ccccc1

MAR-TRE-04c86cea-19
0.186

View
O=C(CCl)NC(=O)OCc1ccccc1

MAK-UNK-f983951f-5
0.186

View
CC(C)(CNC(=O)C1CCN(C(=O)CCl)CC1)c1coc(-c2ccccc2)n1

SAD-SAT-29425be4-4
0.186

View
O=C(Cc1nc(O)oc1CCl)OCc1ccccc1

MAR-TRE-8a25d817-83
0.186

View
NS(=O)(=O)c1ccc(Br)cc1S(=O)(=O)NCCc1ccccc1

MAK-UNK-07311286-1
0.186

View
O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cc(=O)[nH]c(=O)[nH]1

RED-RED-10c9212c-26
0.185

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C1=C(CNc2cccc3cnccc23)COc2ccccc21

UNK-UNK-2ede4078-38
0.185

View
Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.185

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C(#Cc1cncnc1)CNCCc1ccccc1

MAK-UNK-194150d3-13
0.185

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 04 Jun 2020 21:41:54 +0000