Molecule Details

MAR-TRE-3724962b-13 View Submission
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br
Molecular Properties
SMILES:
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br
MW: 338.04
Fraction sp3: 0.23
HBA: 6
HBD: 2
Rotatable Bonds: 4
TPSA: 96.28
cLogP: 2.01
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-2068992768

Filter9_metal

aniline

aryl bromide

Nc1cncnc1

AAR-POS-d2a4d1df-18

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COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N(C)C

MAR-TRE-3724962b-24
0.679

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COc1ccc(Cc2cnc(N)nc2N)cc1OC

MAR-TRE-3724962b-28
0.607

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COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1

MAR-TRE-3724962b-4
0.500

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COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)OC(C1CC1)C=C2

MAR-TRE-3724962b-12
0.392

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COc1cc(Cc2cnc(N3C(=O)c4ccccc4C3=O)nc2N)cc(OC)c1OC

MAR-TRE-3724962b-16
0.387

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COc1cc(Cc2cnc(N)nc2N)c2cc(Cc3c(C(=O)N(C)C)[nH]c4ccc(Cl)cc34)oc2c1OC

MAR-TRE-3724962b-1
0.308

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COc1cc(C[C@@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-52
0.217

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COc1ccc(Cc2cnnn2-c2cc(OC)c(OC)c(OC)c2)cc1

TAN-UNK-0373ceaf-1
0.215

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COc1cc(CO)cc(OC)c1O

MAR-TRE-ebcc4ad6-26
0.214

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COc1cc(CCC(=O)Nc2ccc(N)nc2)cc(OC)c1OC

MAR-TRE-3e4e6814-39
0.212

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COc1ccc(CCC(=O)Nc2ccc(N)nc2)cc1OC

MAR-TRE-74c6519b-46
0.207

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COc1cc(CCNc2cnc(CCl)[nH]2)ccc1O

MAR-TRE-87acfbcc-81
0.207

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

MED-COV-4280ac29-19
0.207

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Nc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(N)n1

AAR-POS-dddeddbf-3
0.203

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COc1cc(CC(=O)Oc2csc(CCl)n2)ccc1O

MAR-TRE-36bf7dba-52
0.202

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Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccsc1

MAK-UNK-e4a48a85-22
0.200

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CCOC(=O)C(NC(=O)c1cncnc1)c1ccc(OC)c(Br)c1

MAR-TRE-799db12b-78
0.198

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NC(=O)c1nc(Br)cnc1O

JAS-UND-c13ee042-2
0.197

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Nc1nc(CN2CC3CC2CN3C(=O)CCl)ncc1Cc1ccccc1

MAK-UNK-ec98eaf6-7
0.194

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COc1ccc(CC(=O)Oc2csc(CCl)n2)cc1OC

MAR-TRE-36bf7dba-44
0.193

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COc1ccc(C[C@@](C)(NC(N)=O)C(=O)O)cc1OC

MAR-TRE-e86a56b5-91
0.192

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COc1ccc(CNc2cnc(CCl)[nH]2)c(OC)c1

MAR-TRE-87acfbcc-94
0.190

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COc1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-67d4a29a-4
0.189

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Cc1cnc(N)c(CNS(C)(=O)=O)c1

MAR-UNI-9d4da90d-1
0.188

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COc1cc(CO)ccc1OCc1ccccc1C#N

MAR-TRE-1c920f6f-93
0.188

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COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cn1

PET-UNK-f4e47ebd-2
0.187

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COc1ccc([N+](=O)[O-])cc1COC(=O)c1cnc2ccccc2n1

RED-RED-10c9212c-30
0.187

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COc1cc(CC(NC(=O)c2cncnc2)C(=O)O)ccc1O

MAR-TRE-66ac689e-87
0.186

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COc1ccncc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-49
0.186

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CCc1nc(C)c(C#N)c2cc(OC)c(OC)cc12

MAR-TRE-a3327163-39
0.186

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CCOC(=O)C(=O)Nc1cc(OC)c(OC)c(OC)c1

ANT-LOU-17aa1493-3
0.186

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COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F

MAT-POS-29385cc1-2
0.185

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COc1cc(N)cnc1NC(=O)COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

CHO-MSK-6e55470f-10
0.184

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COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1

MAR-TRE-3724962b-21
0.183

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COc1ccc(CC(=S)NC(=O)c2cncnc2)cc1OC

MAR-TRE-8190bb11-49
0.183

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COc1ccc(NC(=O)CCc2cc(OC)c(OC)c(OC)c2)cn1

MAR-TRE-4b834d9a-78
0.183

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COc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-50cce87d-4
0.182

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COc1cc(C(=O)c2nc(O)sc2CCl)cc(OC)c1OC

MAR-TRE-aca67d11-39
0.182

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COc1cccc(CC2CN(C(=O)Cc3c(C)nc(N)nc3C)CCO2)c1

MAR-TRE-dab8f6ea-9
0.182

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COc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

RUB-POS-1325a9ea-9
0.182

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COc1cc(O)cc(OC)c1C[C@H](N)C(=O)O

MAR-TRE-e86a56b5-85
0.182

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Cc1ccncc1Nc1ccc(CCS(N)(=O)=O)c(N)n1

MIH-UNI-3396182e-4
0.181

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COc1cc(CO)c(Br)cc1OCc1ccccc1C#N

MAR-TRE-1c920f6f-83
0.181

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COCC1(C(=O)Nc2cc(Br)cnc2O)CCNCC1

MAR-TRE-9c797165-30
0.181

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COc1ccncc1NC(=O)Cc1cccc(Cl)c1

JIN-POS-6dc588a4-3
0.181

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COc1ccc(CCN2C[C@H](C(=O)Nc3ccc(N)nc3)CC2=O)cc1OC

MAR-TRE-4b834d9a-58
0.180

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COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1OC

MAT-POS-c20a539d-2
0.180

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CC[C@H](N)C(=O)Nc1cnc(OC)c(C(N)=O)c1

MAR-TRE-67513f76-98
0.179

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CS(=O)(=O)NCc1cc(C#N)cnc1N

MAR-UNI-9d4da90d-2
0.178

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COc1ccc(CCC(=O)Nc2ccc(-n3cc(Br)cn3)nc2)cc1OC

MAR-TRE-74c6519b-67
0.177

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COc1ncc(NC(=O)[C@]2(C)CCCCN2)cc1C(N)=O

MAR-TRE-4b834d9a-62
0.176

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COc1ccc(Br)cc1Cc1nc(C)cc(-n2cc(F)c(=O)[nH]c2=O)n1

MAR-TRE-f5c2d31c-4
0.175

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COc1cc(N)c(C(=O)c2nc(O)sc2CCl)cc1OC

MAR-TRE-aca67d11-3
0.175

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COc1ccncc1NC(=O)Cn1ccc2ccc(Br)cc21

BAR-COM-0f94fc3d-60
0.174

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COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cn1

PET-UNK-f4e47ebd-1
0.174

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COc1ccccc1OCCNC(=O)c1cc(N)nc2ccccc12

DAR-DIA-8e329c92-1
0.174

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COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1Cl

PET-UNK-b38839dc-2
0.174

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COc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2ccccc2)nc1O

MAR-TRE-f5c2d31c-55
0.174

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COc1cc(Cn2ccn(Cc3ccc(O)c(OC)c3)c2=[Au+]Cl)ccc1O

MAR-TRE-d3c2bf0e-66
0.173

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COc1ccc(Br)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-78
0.173

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COc1cc(CCC(=O)Nc2ccc(N)nc2)cc(OC)c1

MAR-TRE-3e4e6814-87
0.173

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COc1ccc(Br)cc1C(N)C(=O)Nc1cnccc1C

BAR-COM-0f94fc3d-58
0.172

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COC(=O)C(Cc1c[nH]c2ccc(Br)cc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-26
0.172

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCS(N)(=O)=O)c1

NAU-LAT-0543f7f2-5
0.172

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CNc1ncc(C)cc1CNS(C)(=O)=O

MAR-UNI-9d4da90d-3
0.171

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COc1cc(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)ccc1OC(F)F

CHO-MSK-6e55470f-14
0.171

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Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1

MAR-TRE-3724962b-9
0.171

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Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1

MAR-UCB-195bc32d-24
0.171

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COc1cc(CCC(=O)Nc2cccnc2)cc(OC)c1OC

MAR-TRE-3e4e6814-50
0.171

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COc1cc(Cl)c(Cl)cc1CC(=O)Nc1cnnn1C1CC1

JUL-TUD-06b2044f-59
0.170

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COc1cc2cncc(C(=O)NCc3cc(Cl)cc(Cl)c3)c2cc1OC

JUL-TUD-06b2044f-80
0.170

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COc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-23
0.170

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COc1ccccc1C[C@@H](C)CC(=O)Nc1ccc(N)nc1

MAR-TRE-f6f5f473-73
0.170

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COc1ccc(Cc2cc(F)cc3c(CCNC(C)=O)c[nH]c23)cc1OC

GAB-REV-4a4e2ff3-8
0.170

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COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F

MAT-POS-29385cc1-1
0.170

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COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F

PET-UNK-b38839dc-1
0.170

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COC(=O)[C@H](Cc1ccc(OC)cc1)NC(C)=O

MAR-TRE-e86a56b5-83
0.169

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CC/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-9
0.169

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O=S(=O)(COc1cncc(Br)c1)NP

JON-UIO-d041ac75-13
0.169

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COc1cccc(Cc2c[nH]c3ncccc23)c1

MAR-UCB-195bc32d-10
0.169

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COc1ccncc1NC(=O)Cc1cc(F)c(F)cc1F

BAR-COM-0f94fc3d-34
0.169

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N#Cc1cnc(N)c(Cc2ccc3c(c2)C(=O)NC3)c1

MAK-UNK-516d8086-2
0.169

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CNCC(Oc1csc(CCl)n1)c1ccc(O)c(OC)c1

MAR-TRE-36bf7dba-92
0.169

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COc1cccc2c(NC(=O)Cc3cccc(Cl)c3)cncc12

JIN-POS-6dc588a4-18
0.169

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

JUL-TUD-06b2044f-78
0.168

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COc1cc(Br)ccc1Nc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

LON-WEI-9739a092-3
0.168

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COc1ccc(Cl)cc1N(CCC1CCCCC1)C(=O)Nc1cncc2ccccc12

ADA-UCB-dc2b944c-2
0.168

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COc1cc(C2(C(=O)Nc3ccc(N)nc3)CCCC2)ccc1C

MAR-TRE-f6f5f473-69
0.167

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COc1cc(NC(=O)CCl)cc(OC)c1OC

MAR-TRE-6a44bbf2-88
0.167

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COc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1C(=O)O

MAR-TRE-799db12b-5
0.167

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COc1cc(C(=O)Nc2cncc3ccccc23)cc(OC)c1C

UNK-UNK-2ede4078-34
0.167

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COc1cc(CCCCNC(=O)c2cncnc2)cc(OC)c1O

MAR-TRE-4f781e27-58
0.167

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COc1ccc2c(N)nn(C(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-53907a1c-1
0.167

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Nc1ncc(S(=O)(=O)NCc2cccc(Cl)c2)cn1

JAG-UCB-ef2c0e8e-5
0.167

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COc1ccc2c(c1)c(N)nn2C(=O)Cc1cccc(Cl)c1

MAT-POS-0c8fa4a7-2
0.167

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COc1ccccc1OCC(O)CO

KEI-TRE-fa9ada3e-3
0.167

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COc1cc(C[C@@H](NC(=O)c2ccccc2)C(=O)O)ccc1O

MAR-TRE-e86a56b5-41
0.167

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Cc1cncc(NC(=O)C[C@]2(C(=O)Nc3cncc(C)c3)CCNC2)c1

MAR-TRE-9c797165-56
0.167

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COc1ncc(Br)cc1Nc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

LON-WEI-9739a092-10
0.165

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COc1ccc(Br)cc1CNC(=O)CN1C(=O)CSc2ncccc21

MAR-TRE-4b834d9a-53
0.165

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Fri, 29 May 2020 16:21:52 +0000