Molecule Details

JAR-KUA-8c13982c-16 View Submission
COc1ccccc1N1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1
Molecular Properties
SMILES:
COc1ccccc1N1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1
MW: 433.23
Fraction sp3: 0.5
HBA: 4
HBD: 0
Rotatable Bonds: 5
TPSA: 18.95
cLogP: 4.5
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-6226767748
MolPort: MolPort-000-797-038

COc1ccccc1N1CCN(CC[C@H]2CN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC[C@H]2CC(=O)O)CC1

BRU-UNI-248b30bc-40
0.322

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CCCCCCn1c(CN2CCN(c3ccccc3OC)CC2)nc2c1c(=O)[nH]c(=O)n2C

MAR-LAB-ff9967db-15
0.307

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CCCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3OC)CC1)OCO2

ROD-UFR-d5063330-1
0.295

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COc1ccccc1N1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1

BEN-DND-7e92b6ca-13
0.294

View
COc1ccccc1N1CCN(C(=O)c2cc(-c3cccnc3)nc3ccccc23)CC1

JAR-KUA-8c13982c-10
0.250

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COc1ccccc1-n1cc(CN2CCN(C(=O)CCl)CC2)nn1

ANT-STE-dbb91f63-3
0.240

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COc1cccc(C(F)C2CCN(C(C)=O)CC2)c1OC

JON-UNI-bb9dc649-8
0.229

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COc1cc2c(cc1OC)CN(Cc1ccc(C(F)(F)F)cc1)CC2

JAR-KUA-8c13982c-8
0.224

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COc1ccccc1-n1cncc1NC(=O)Cc1cccc(Cl)c1

BEN-DND-1e24cf73-4
0.220

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O=C(c1ccccc1C(F)(F)F)N1CCN(c2cccc(Cl)c2)CC1

UNK-UNK-2ede4078-76
0.218

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FC(F)(F)c1cscc1CN1CC2CC(C1)N(Cc1ccccc1)C2

JAR-KUA-8c13982c-17
0.213

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.209

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CN1CCN(c2ccc(CN3CCC(O)CC3)c(O)c2)CC1

MAK-UNK-acefcb18-25
0.208

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COc1ccnc(CC2CCN(C(C)=O)CC2)c1OC

JON-UNI-bb9dc649-9
0.208

View
COc1cc(Cl)cc(CN2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1F

ALP-POS-3fc1724e-4
0.207

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CC(=O)N1CCN(Cc2cc(F)cc3c(C(F)(F)F)c[nH]c23)CC1

BEN-VAN-d8fd1356-24
0.206

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c1ccc(OC2CCN(Cc3ccsc3)CC2)c(CNc2nc3ccccc3[nH]2)c1

MAK-UNK-a7992eb3-12
0.205

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COc1ccccc1CC(=O)N1CCCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-10
0.204

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COc1ccccc1CN(Cc1cccnc1)Cc1ccc(C(F)(F)F)nc1

JAR-KUA-8c13982c-9
0.204

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CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.202

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CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cccc12

DUN-NEW-f8ce3686-11
0.202

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COc1ccc(CN2CC3(C2)C(=O)N(Cc2ccccc2F)C(=O)[C@@H]2C[C@@H](O)CN23)c2ccccc12

BRU-UNI-418e22dc-13
0.202

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COc1cc(Cl)ccc1N1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1

EDJ-MED-d1cd9639-1
0.200

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CC(C)(Cn1c(C2CCC(=O)N2)nnc1N1CCCC(C(N)=O)C1)c1ccccc1F

KUS-THE-322b9b63-14
0.200

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COc1ccc(CN2CCC(C(=O)NCCN3CCOCC3)CC2)c(OC)c1

MAR-TRE-fd17a9b8-36
0.200

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COc1ccccc1CNC(=O)Cn1c(=O)n(C2CCCCC2)c2ncccc21

MAR-TRE-04c86cea-25
0.198

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Cc1[nH]nc(N2CCN(C3CCOC3)CC2)c1-c1ccc(C(C)(C)N)c(N(C)C)n1

RIT-HTT-61afd604-1
0.198

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CC1CCN(Cc2c[nH]c3ccccc23)CC1

MAT-POS-162a9720-8
0.198

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COc1cccc(Cn2ccn(Cc3cccc(OC)c3OC)c2=[Au+]Cl)c1OC

MAR-TRE-d3c2bf0e-68
0.196

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COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)[C@H](CC(C)C)C1

DAR-DIA-1a77c53a-10
0.195

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COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)[C@@H](CC(C)C)C1

DAR-DIA-1a77c53a-11
0.195

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COC(=O)C(C)(C)N(Cc1cccc(OC)c1OC)C(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-29425be4-22
0.195

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Cc1ccc(OCC(=O)c2cc(CN3CCC(O)CC3)oc2C(F)(F)F)cc1

MAK-UNK-acefcb18-24
0.195

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Cc1ccccc1CN1CCN(C(=O)C(F)C(C)C)CC1

JON-UIO-066ce08b-9
0.194

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CCC(=O)N1CCN(Cc2ccccc2CN2CCN(C(=O)C(O)F)CC2)CC1

JON-UIO-066ce08b-11
0.194

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COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)CC1C(F)(F)F

DAR-DIA-1a77c53a-20
0.194

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NC(=O)C1CCCN1c1ccccc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-9
0.193

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Cc1ccncc1NC(=O)Nc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-8
0.193

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NC(=O)C1CCCN1c1ccccc1CN1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-2
0.193

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Clc1cccc(CN2CCC(c3ccc4cc3C4)CC2)c1

SAD-SAT-7d5528d9-21
0.192

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COc1ccccc1C1=NN(C(=O)CCC(=O)O)C(c2cccc(Cl)c2)C1

UNK-UNK-2ede4078-58
0.191

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

DRA-CSI-47e38074-7
0.190

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COc1ccccc1NC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-15
0.190

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCN(c2ccccc2F)C1

ALP-POS-ced8ea4d-26
0.190

View
COc1cc(Cl)ccc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)CC1

EDJ-MED-d1cd9639-2
0.190

View
Cc1ccncc1NC(=O)Cc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-9
0.189

View
COC1CCN(Cc2cc(F)cc3c(CNC(C)=O)c[nH]c23)CC1

SCO-VAN-260d9628-6
0.189

View
CC1CN(c2ccccc2F)CCN1C(=O)c1c(Cl)cncc1Cl

UNK-UNK-2ede4078-97
0.189

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COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)CC1

DAR-DIA-1a77c53a-1
0.188

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O=C1CCC(c2nnc(N3CCCC3)n2CCNC(=O)c2cccs2)N1

KUS-THE-322b9b63-2
0.188

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CC1CC(C(N)=O)c2ccccc2N1Cc1cc(F)cc2cccnc12

UNK-UNK-2ede4078-52
0.188

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COc1ccccc1OC1CCCN(C(=O)c2cc(=O)[nH]c3ccc(Cl)cc23)C1

MAT-POS-590ac91e-54
0.187

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O=C(CCl)N1CCN(c2ccccc2F)CC1

SAD-SAT-5b1897b2-10
0.187

View
O=S1(=O)CCC(N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)C1

AUS-ARG-7cfdce8f-15
0.186

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Oc1ccccc1CN1CCN(c2nc3ccccc3[nH]2)CC1

SWA-SYN-40d44a84-1
0.186

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2ccccc2F)CC1

ALP-POS-3fc1724e-3
0.186

View
CCNc1nscc1CN1CCC(O)CC1

PET-SGC-39d74636-1
0.186

View
Cc1ccncc1CC1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-18
0.185

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C=CC(=O)N1CCN(Cc2cccc(C)c2C(=O)N2CCC(O)CC2)CC1

MAK-UNK-10dfa458-7
0.185

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Cc1nn(C)c(Cl)c1CN1CCN(c2nnc(C(F)(F)F)s2)CC1

MAT-POS-ea426761-40
0.184

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCN(c2ccccc2F)C1

ALP-POS-e980f4ea-26
0.184

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COc1cc(Cl)c(Cl)cc1CN1CCC(Cc2cccnc2)C1=O

JUL-TUD-06b2044f-78
0.184

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C=CC(=O)N(C1CCN(C2CC2)CC1)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-21
0.184

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C#CC(=O)OCN1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1

WAR-XCH-72a8c209-14
0.184

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COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1C(C)(C)C

DAR-DIA-1a77c53a-18
0.184

View
Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1C(=O)N1CCC(O)CC1

MAK-UNK-e4a48a85-26
0.183

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C[C@H](OCC1CCCCC1)c1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-2
0.183

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COc1ccc(Cl)cc1N1C(=O)CN(Cc2cc(=O)[nH]c3ccccc23)C1=O

JAG-UCB-c37fbdcd-2
0.183

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COc1ccccc1NC1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)C1

ERI-UCB-a0b0dbcb-5
0.183

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCN(c2ccccc2F)C1

BRU-THA-92256091-90
0.183

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CC[C@@H]1CN=C(NCc2ccccc2CN2CCN(CC)CC2)N1

FRA-BIO-8bf1eac9-11
0.183

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COc1cc(OC)c(OC)cc1CN1CCN(Cc2cc(OC)c3c(c2)OCO3)CC1

JAR-KUA-8c13982c-18
0.183

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NS(=O)(=O)c1ccc(N2CCC(N3CCC(Sc4cccc5ccccc45)CC3)CC2)cc1

WAR-XCH-b6889685-52
0.183

View
CCOc1ccccc1OC1CCN(C(=O)c2cc(=O)[nH]c3ccc(F)cc23)C1

MAT-POS-590ac91e-48
0.182

View
COc1cccc(C(F)C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-6
0.182

View
O=C(c1ccccc1)N1CCN(C(=O)c2nn(-c3ccccc3C(F)(F)F)cc2O)CC1

LON-WEI-ff7b210a-9
0.182

View
Cc1cc2oc(=O)cc(CN3CCN(c4cccc(Cl)c4)CC3)c2cc1C

MAT-POS-b5746674-115
0.182

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COc1cc(C)c(CN2CCN(C(=O)CCl)CC2)cc1OC

SAD-SAT-65574d3f-10
0.182

View
COc1ccc(NC(=O)c2cn(-c3ccccc3OC)c(=O)c3ccccc23)cn1

MAR-TRE-04c86cea-39
0.181

View
C[C@H](c1cccc(CN2CCOCC2)c1)N(C)C1CCOCC1

JOH-ILL-da934517-4
0.181

View
NC(=O)Cc1ccccc1NC(=O)NCc1ccccc1N1CCCC1

AAR-UNI-c25c2f1e-13
0.181

View
O=C(NCc1ccccc1CN1CCC(O)C1)c1cncnc1

MAR-TRE-799db12b-89
0.181

View
CC1CCN(CCOCCOc2ccccc2C#N)CC1

MAR-TRE-1c920f6f-76
0.181

View
NS(=O)(=O)c1ccc(N2CCC(N3CCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-10
0.181

View
Cc1ccc2c(c1)c1c(n2CC(O)CN2CCN(c3ccccc3F)CC2)CCCC1

MAR-LAB-ff9967db-20
0.180

View
Cc1ccc(-c2c(CN3CCC(O)CC3)cnn2-c2cccc(C)c2)cc1

MAK-UNK-e4a48a85-3
0.180

View
CC1C(Oc2ccccc2CNc2nc3ccccc3[nH]2)CCCN1Cc1ccccc1

MAK-UNK-1bb0b7ee-15
0.180

View
COc1ccccc1OC1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)C1

ERI-UCB-a0b0dbcb-6
0.179

View
CCC(=O)N1CCN(Cc2cc(C#N)ccc2C(C)(O)F)CC1

JON-UIO-066ce08b-10
0.179

View
COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1c1cc(F)ccc1F

DAR-DIA-1a77c53a-22
0.179

View
CN1CCN(c2ccc(CN3CCC(O)CC3)cc2)CC1

MAK-UNK-acefcb18-27
0.179

View
Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.179

View
COc1cccc2c1OCC(NC(=O)c1cc(=O)[nH]c3ccc(F)cc13)C2

MAT-POS-590ac91e-35
0.179

View
COc1ccccc1CNC(=O)Cn1c(=O)c(=O)n(Cc2ccc(C)cc2)c2ncccc21

MAR-TRE-04c86cea-12
0.179

View
CCc1ccc2oc(=O)cc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1

MAT-POS-b5746674-116
0.179

View
CCN1CCN(Cc2ccccc2CNC(=O)[C@@]2(C)CCN2C(=O)OC(C)(C)C)CC1

FRA-BIO-8bf1eac9-3
0.179

View
COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1CC(C)C

DAR-DIA-1a77c53a-4
0.178

View
COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@@H]1CC(C)C

DAR-DIA-1a77c53a-3
0.178

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c1ccc(OC2CCN(Cc3ccsc3)CC2)nc1

MAK-UNK-a7992eb3-16
0.178

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COc1ccccc1CNC(=O)CN1C(=O)CSc2ncccc21

MAR-TRE-4b834d9a-70
0.178

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Discussion:

Contributor: Jarryl D'Oyley, Kuano - Tue, 20 Oct 2020 08:18:36 +0000