Molecule Details

MAR-TRE-c8530538-51 View Submission
O=C(NC1CCC(NC(=O)c2cnc3ccccn3c2=O)C1)c1ccncc1
Molecular Properties
SMILES:
O=C(NC1CCC(NC(=O)c2cnc3ccccn3c2=O)C1)c1ccncc1
MW: 377.15
Fraction sp3: 0.25
HBA: 6
HBD: 2
Rotatable Bonds: 4
TPSA: 105.46
cLogP: 1.17
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-4902845711

O=C(NCc1cnc2ccccn12)c1cnc2ccccn2c1=O

MAR-TRE-c8530538-77
0.427

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O=C(NCc1cccn2nccc12)c1cnc2ccccn2c1=O

MAR-TRE-c8530538-42
0.402

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Cc1cccc(N2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)c1

UNK-UNK-2ede4078-79
0.337

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O=C(NC1CCCCC1NC(=O)c1ccncc1)c1ccccc1

GIA-UNK-d2defdc3-2
0.314

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O=C(NS(=O)(=O)c1cnc2ccccn12)c1cncnc1

MAR-TRE-a9136c7b-87
0.289

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O=C1NCC(C(=O)Nc2cnc3ccccn23)c2cc(Cl)ccc21

EDJ-MED-827e7cb4-7
0.287

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O=C(NC1CCCCC1NC(=O)C1CCCCC1)c1ccncc1

GIA-UNK-d2defdc3-1
0.266

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O=C(Nc1cnc2ccccn12)[C@@H]1CCOc2cc(F)c(Cl)cc21

BEN-DND-02317c5c-4
0.257

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O=C(Nc1cnc2ccccn12)[C@@H]1CCNc2cc(F)c(Cl)cc21

BEN-DND-02317c5c-7
0.257

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O=C(Nc1cnc2ccccn12)C1CCOc2ccc(Cl)cc21

MAT-POS-51833a24-1
0.252

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O=C(Nc1cnc2ccccn12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

BEN-DND-02317c5c-5
0.252

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O=C(Nc1cnc2ccccn12)[C@@H]1CCOc2cc(Cl)c(Cl)cc21

BEN-DND-02317c5c-2
0.252

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O=C(Nc1cnc2ccccn12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-02317c5c-3
0.252

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O=C(Nc1cnc2ccccn12)C1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-500f4700-2
0.252

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O=C(Nc1cnc2ccccn12)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-02317c5c-6
0.250

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CC(C)C(NC(=O)c1cncnc1)c1nnc2ccccn12

MAR-TRE-a9136c7b-67
0.248

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O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cnc2ccccn12

BEN-DND-02317c5c-1
0.248

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccn12

PET-UNK-8df914d1-2
0.248

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O=C(Nc1cnc2ccccn12)[C@@H]1COCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-7
0.245

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CC(=O)Nc1ccc(CN2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-89
0.245

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O=C(O)c1ccnc(N2CCC(NC(=O)c3cncnc3)CC2)c1

MAR-TRE-c317dd82-80
0.245

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O=C(CC1NC(=O)c2ccccc21)NCc1ccc(C(=O)NC2CC2)cc1

COM-UCB-1ef4e90e-7
0.241

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Cc1ccc(C(=O)Nc2c(-c3cnn(C)c3)nc3ccccn23)cn1

WIL-UNI-d4749f31-24
0.236

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NC(=O)c1cc(C(=O)NCC2CCCN2C(=O)c2ccncc2)c[nH]1

WIL-UNI-1faa9b10-55
0.236

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CC(CNC(=O)c1cnc2ccccn12)Nc1nc2ccccc2o1

WIL-UNI-d4749f31-41
0.235

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O=C(Nc1cnc2ccccn12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-9
0.234

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O=C(NS(=O)(=O)c1c(Cl)nc2ccccn12)c1cncnc1

MAR-TRE-a9136c7b-68
0.231

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Nc1nnnn1-c1cccc(C(=O)Nc2c(-c3cccnc3)nc3ccccn23)c1

BAR-COM-4e090d3a-2
0.230

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COCCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n3ccccc3nc21

KEI-TRE-d5e2018a-11
0.230

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COCCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n3ccccc3nc21

MAR-TRE-d0525fbf-35
0.230

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Cc1nn(C)cc1-c1c(-c2ccccc2)ncn1CCNC(=O)c1ccncc1

MAT-POS-ea426761-86
0.228

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CCc1nc(CNC(=O)Cc2cnc3ccccn23)cc(=O)[nH]1

MAR-TRE-c8530538-12
0.228

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CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cnc3ccccn23)C1

BEN-DND-a02b439d-8
0.228

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O=C(NC1CCN(C(=O)CCl)CC1)c1ccccc1

AAR-POS-0daf6b7e-5
0.226

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O=C(NCc1ccccc1CN1CCC(O)C1)c1cncnc1

MAR-TRE-799db12b-89
0.223

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CC(NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1nnc2ccccn12

TAT-ENA-80bfd3e5-48
0.222

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CS(=O)(=O)N1CCCC(NC(=O)c2cncnc2)C1

MAR-TRE-be9ff7d2-42
0.222

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Cc1cccn2c(CNC(=O)c3cnc(C4CC4)[nH]c3=O)cnc12

MAR-TRE-c8530538-41
0.221

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CC(NCc1cnc2ccccn12)c1nnc2ccccn12

WIL-UNI-2a57d06c-28
0.221

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CNC(=O)OC1CCN(C(=O)c2ccncc2)CC1

GIA-UNK-595fac82-3
0.221

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Cc1nnc2c(=O)n(CC(=O)NC3CC3)c3cccnc3n12

MAR-TRE-67513f76-94
0.220

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CN(C)c1ccc(N(Cc2ccccc2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-bad7201a-10
0.218

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CCSc1cccc(CC(=O)Nc2cnc3ccccn23)c1

CAR-UNK-140e3209-1
0.218

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c1cc(CN2CCCC(c3nnc4ccccn34)C2)n2ccnc2c1

WIL-UNI-d4749f31-32
0.217

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)c1cncnc1

MAR-TRE-66ac689e-47
0.217

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Cc1ccncc1NC(=O)CNC(=O)c1nnc2ccccn12

GAB-REV-70cc3ca5-2
0.216

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O=C(C1CCN(c2ccncc2)CC1)N1CCCCC1

GIA-UNK-30c7cb75-1
0.215

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Cc1c(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3C2)cnc2cc(=O)[nH]n12

MAT-POS-ea426761-36
0.215

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COCCn1cc(CCNC(=O)c2ccncc2)c2cccnc21

MAR-TRE-3159af1a-27
0.214

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O=C(NC1CC1)N(C(=O)c1ccccc1)c1cccnc1

MIC-SGC-657978c3-8
0.214

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O=C1NC(=O)C2(CCC(NC(=O)c3cncnc3)CC2)N1

MAR-TRE-c317dd82-8
0.214

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O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

BEN-DND-02317c5c-8
0.214

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O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

NAU-LAT-a5c7d7cb-12
0.214

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O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

PET-UNK-e44ffd04-1
0.214

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O=C(N[C@H]1CCN2C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]12)c1ccccc1

BRU-UNI-248b30bc-12
0.213

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O=C(NC1CC1)C1CCN(c2ccccc2)C(=O)N1c1cccnc1

SIM-SYN-a98e6a07-5
0.213

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O=C(NCCc1ccncc1)c1ccccc1F

AAR-POS-d2a4d1df-10
0.213

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CS(=O)(=O)NC1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-c317dd82-88
0.213

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Cc1nc2ccccn2c1CC(=O)N1Cc2nc(C)n(C)c(=O)c2C1

MAR-TRE-c8530538-36
0.212

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CN(Cc1nnc2ccccn12)C(=O)c1ccnc2ccccc12

WIL-UNI-d4749f31-7
0.212

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CN(C)c1ccc(N(Cc2ccoc2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-bad7201a-3
0.212

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CN(Cc1nnc2ccccn12)C(=O)c1ccnc2ccccc12

WIL-UNI-2a57d06c-1
0.212

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O=C(NC1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-3f402c2b-18
0.212

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O=C(/C=C/c1cnc2ccccc2n1)c1ccncc1

DRV-DNY-ae159ed1-15
0.212

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O=C(Nc1cccnc1)N[C@@H]1CC[C@H]2O[C@@H]2C1

FRA-FAC-9ed5a63a-4
0.212

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O=C(CC1CCCCC1)Nc1c(F)ncc2nccn12

SID-ELM-b654bfa2-13
0.212

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O=C(NCCc1nnc2c(=O)n(C3CC3)ccn12)c1cncnc1

MAR-TRE-e82e6c98-85
0.211

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O=C(Nc1ncc2ccccn12)[C@@H]1COCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-6
0.211

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CCOc1ncccc1CNC(=O)c1cnc2cccc(C)n2c1=O

MAR-TRE-c8530538-37
0.211

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Cc1ncsc1-c1nc2ccccc2n1CC(=O)Nc1c(-c2cccnc2)nc2ccccn12

BAR-COM-4e090d3a-1
0.211

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O=C(Nc1ccccc1)Nc1cncc2nccn12

SID-ELM-2583a2cd-14
0.210

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Cn1cc(CN(C(=O)Nc2nnc3ccccn23)c2ccc(N3CCCCC3)cc2)cn1

ALP-POS-a3de0cb1-4
0.210

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O=C(CN(C(=O)Nc1ccccc1)c1cccnc1)NC1CC1

SIM-SYN-a98e6a07-2
0.210

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O=C(c1ccccn1)c1cnn2c(-c3ccncc3)ccnc12

HAO-BIO-c9aafde3-7
0.210

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O=C(Nc1ccc(Cc2nnc3ncccn23)cc1)c1cncnc1

MAR-TRE-4f781e27-1
0.209

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CCC(C(=O)O)N1CCCC(NC(=O)c2ccc3ccccc3c2)C1

RED-RED-10c9212c-36
0.209

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CC(NC(=O)c1ccc2oc(=S)[nH]c2c1)c1nnc2ccccn12

WIL-UNI-d4749f31-45
0.209

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CS(=O)(=O)NCC(CCC(CCNC(=O)NC1CCCCC1)c1ccncc1)c1ccccc1

PET-SGC-a9e9d4f4-1
0.208

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O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12
0.208

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O=C(Nc1nnc2ccccn12)N(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-bad7201a-1
0.208

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O=C(Nc1ccccc1)Nc1c(F)ncc2nccn12

SID-ELM-b654bfa2-6
0.208

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O=C(NC1CCCN(S(=O)(=O)C2CC2)C1)c1cncnc1

MAR-TRE-799db12b-29
0.208

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O=C(CCNC(=O)c1cncnc1)NC1CCS(=O)(=O)C1

MAR-TRE-be9ff7d2-19
0.208

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O=C(CC1CCCCC1)Nc1c(Cl)ncc2nccn12

SID-ELM-8b394441-23
0.208

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CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-64
0.208

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O=C(NCc1cccc(NC(=O)c2ccncc2)c1)c1cncnc1

MAR-TRE-799db12b-2
0.208

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O=C(NC1CC1)C1CCCN(c2ccccc2)C(=O)N1c1cccnc1

SIM-SYN-a98e6a07-6
0.207

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Cc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-8ed8d9ec-16
0.207

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O=C(NC(=O)c1ccccc1)NC1CCCCC1

ZAC-WAB-b0242612-1
0.207

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O=C(NCc1ccccc1Cn1cccn1)c1cncnc1

MAR-TRE-8190bb11-81
0.206

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O=C(NC1COCC1n1ccnn1)c1cncnc1

MAR-TRE-be9ff7d2-22
0.206

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N#Cc1ccc(-c2ccncc2)nc1SCC(=O)NC1CC1

MAR-TRE-fd17a9b8-23
0.206

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Cc1cnc2c(c1)N(C(=O)Nc1ccccc1)N(C(=O)NC1CC1)C2

ASH-UNK-40b46b30-12
0.205

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O=C(NCc1cccn2nccc12)c1cnc(C2CC2)[nH]c1=O

MAR-TRE-c8530538-21
0.205

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O=C(NC1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

ALF-EVA-a24cc7ce-6
0.205

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O=C(Nc1ccccc1)Nc1c(Cl)ncc2nccn12

SID-ELM-8b394441-12
0.204

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O=C(NC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-2
0.204

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O=C(NCc1ncco1)Nc1cncc(NC(=O)c2ccncc2)c1

IAN-BAS-e945b602-1
0.204

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Cc1nnc2c(=O)n(CC(=O)NC3CCCC3)c3cccnc3n12

MAR-TRE-74c6519b-71
0.204

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Cc1ccc(Cn2c(=O)c(=O)n(CC(=O)NC3CC3)c3cccnc32)cc1

MAR-TRE-74c6519b-75
0.204

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 09 Jun 2020 21:05:19 +0000