Molecule Details

MAR-TRE-67513f76-46 View Submission
O=C(Nc1cc(Br)cnc1O)[C@@H]1CCCN1
Molecular Properties
SMILES:
O=C(Nc1cc(Br)cnc1O)[C@@H]1CCCN1
MW: 285.01
Fraction sp3: 0.4
HBA: 4
HBD: 3
Rotatable Bonds: 2
TPSA: 74.25
cLogP: 1.24
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter9_metal

aryl bromide

NC[C@H]1CC[C@@H](C(=O)Nc2cc(Br)cnc2O)O1

MAR-TRE-9c797165-88
0.493

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

MAR-TRE-9c797165-30
0.405

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O=C(Nc1cc(Br)cnc1O)c1cn(C2CCNCC2)nn1

MAR-TRE-9c797165-99
0.395

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CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-96
0.394

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Cc1noc2ncc(NC(=O)[C@@H]3CCCN3)cc12

MAR-TRE-67513f76-95
0.392

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O=C(CN1CCNCC1=O)Nc1cc(Br)cnc1O

MAR-TRE-9c797165-71
0.390

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NCC1(C(=O)Nc2cc(Br)cnc2O)CCOCC1

MAR-TRE-7f7bb9f0-94
0.384

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CN[C@@H](C(=O)Nc1cc(Br)cnc1O)c1cnn(C)c1

MAR-TRE-7f7bb9f0-44
0.373

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Cn1c(=O)c2cc(NC(=O)[C@@H]3CCCN3)cnc2n(C)c1=O

MAR-TRE-7f7bb9f0-4
0.354

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O=C(Nc1ccc(NC(=O)[C@@H]2CCCCN2)cn1)C1CC1

MAR-TRE-04c86cea-85
0.347

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

MAR-TRE-3e4e6814-52
0.342

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O=C1CN(c2ccc(NC(=O)[C@@H]3CCCN3)cn2)CCN1

MAR-TRE-9c797165-13
0.341

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O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1

MAR-TRE-e86a56b5-19
0.299

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NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1

MAR-TRE-e86a56b5-36
0.295

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O=C(NCCc1c[nH]c2ccc(F)cc12)[C@@H]1CCCN1

NAU-LAT-81109c57-2
0.273

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O=C(Nc1ccc(NC(=O)[C@@H]2COCCN2)cn1)C1CC1

MAR-TRE-4b834d9a-100
0.268

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O=C(CNC(=O)[C@@H]1CCCCN1)Nc1cccnc1

MAR-TRE-3e4e6814-62
0.265

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COc1ncc(NC(=O)[C@@H]2COCCN2)cc1C(N)=O

MAR-TRE-9c797165-20
0.259

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O=C(Nc1cncc2ccccc12)C1CN(C(=O)C2CCCN2)Cc2ccc(Cl)cc21

ALF-EVA-0e90125c-1
0.250

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O=C(Cc1cccnc1)Nc1cc(Cl)cnc1O

BEN-DND-61647d40-17
0.250

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COc1ncc(NC(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2)cc1C(N)=O

MAR-TRE-04c86cea-94
0.250

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

MAR-TRE-7f7bb9f0-62
0.241

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COc1ncc(NC(=O)[C@@H]2CCN[C@@H](C)C2)cc1C(N)=O

MAR-TRE-67513f76-57
0.241

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COc1ncc(NC(=O)[C@H]2CSCN2)cc1C(N)=O

MAR-TRE-67513f76-36
0.238

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O=C1CC[C@H](C(=O)Nc2cccc(Br)c2)N1

JAG-UCB-ef2c0e8e-2
0.237

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C[C@H]1C[C@H](C(=O)Nc2ccc(NC(=O)C3CC3)nc2)CCN1

MAR-TRE-d0525fbf-53
0.235

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O=C(Nc1ccc(NC(=O)[C@H]2CCCNC2)cn1)C1CC1

MAR-TRE-04c86cea-48
0.235

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O=C(Nc1ccc(NC(=O)C2CC2)nc1)C1CCNCC1

MAR-TRE-4b834d9a-56
0.234

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C[C@@H]1OCCN[C@@H]1C(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-d0525fbf-63
0.233

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CC(=O)Nc1cnccc1NCC(=O)C(=O)NC1CCCCC1

MAK-UNK-f2409524-20
0.230

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CS(=O)(=O)c1ccc(NC(=O)C[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-90
0.229

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COc1ccc2c(c1)C(C(=O)Nc1cncnc1C)CCC2

BAR-COM-0f94fc3d-50
0.228

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O=C(NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1)C1CCCN1

MAR-SOS-82e3a7c7-2
0.227

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O=C(NC(Cc1ccccc1)C(=O)C(=O)N1CCN(c2ccccc2)CC1)C1CCCN1

MAR-SOS-c7881798-3
0.227

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COc1ncc(NC(=O)C2CCNCC2)cc1C(N)=O

MAR-TRE-67513f76-17
0.226

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N#Cc1cnc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-7
0.226

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COc1ncc(NC(=O)[C@H]2CCNC2)cc1C(N)=O

MAR-TRE-9c797165-75
0.224

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O=C1CN(c2ccc(NC(=O)[C@@H]3COCCN3)cn2)CCN1

MAR-TRE-9c797165-37
0.223

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O=C1CCCCC(C(=O)Nc2ccc(-c3nc[nH]n3)cc2F)N1

COM-UCB-8c7d23dc-13
0.223

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O=C(Nc1cncc2ccccc12)C1CCCNc2cc(Cl)c(Cl)cc21

ALF-EVA-b701bd13-5
0.222

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O=C(Nc1ccc(N2CCCC2=O)cn1)C1CCNCC1

MAR-TRE-7f7bb9f0-54
0.221

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O=C(Cc1cncnc1)NC1CCCNC1

MAK-UNK-748f8b7a-7
0.221

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Cc1ncc(-c2ccc(NC(=O)C3CCCCC(=O)N3)cc2)o1

COM-UCB-1ef4e90e-5
0.220

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C[C@H]1C[C@H](C(=O)Nc2ccc(N3CCCC3=O)cn2)CCN1

MAR-TRE-7f7bb9f0-31
0.220

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Cc1nn(-c2ccc(NC(=O)[C@@H]3CCC(=O)N3)cn2)c(C)c1Cl

MAR-TRE-9c797165-79
0.220

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Nc1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-16
0.220

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O=C1CCCCC(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)N1

COM-UCB-1ef4e90e-3
0.219

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O=C(Nc1cncc2cnccc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-3
0.219

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NC(=O)c1nc(Br)cnc1O

JAS-UND-c13ee042-2
0.215

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Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.215

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Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.215

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C[C@H]1C[C@H](C(=O)Nc2cccnc2-n2cncn2)CCN1

MAR-TRE-9c797165-59
0.215

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O=C(Nc1c[nH]c2ccc(Br)cc12)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-18
0.215

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O=C(Nc1ccc(NC(=O)[C@@H]2CNCCO2)cn1)C1CC1

MAR-TRE-4b834d9a-48
0.214

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Cn1c(=O)c2cc(NC(=O)C[C@@H]3CCCN3)cnc2n(C)c1=O

MAR-TRE-67513f76-70
0.213

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O=C(Nc1cnccc1C1CC1)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-1
0.213

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O=C(Nc1cnccc1C(F)(F)F)C1CCNc2cc(Cl)c(Cl)cc21

EDJ-MED-ee742daa-2
0.213

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Cc1ccncc1NC(=O)[C@@H]1CNC(=O)O1

MAT-POS-590ac91e-12
0.212

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O=C(Nc1cncc2c1CCCC2)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-2
0.212

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O=C(Nc1cccnc1)C1Cc2ccc(O)cc2CN1

MAR-TRE-2fd8122f-77
0.211

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O=C(CSc1nc(O)c2nc[nH]c2n1)NC1CCCCC1

MAR-TRE-f5c2d31c-93
0.211

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Cc1cc(O)ncc1NC(=O)C1CCOc2ccc(Cl)cc21

MAT-POS-8293a91a-1
0.211

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O=C(CC1(C#CC2CCCN2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-2
0.211

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O=C(Nc1cnc(Br)c2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-dc2b944c-11
0.210

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O=C(Nc1cncc2ccccc12)C1CCNc2ncc(Cl)cc21

ALP-POS-fe871b40-6
0.210

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O=C(Nc1cncc2ccccc12)C1CCNc2ncc(Cl)cc21

ROB-UNI-611831f5-2
0.210

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Cc1cc(Br)cnc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-4f781e27-95
0.210

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Cc1c(N)cncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-7
0.210

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CNc1ccc(N)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-6
0.209

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CC(=O)Nc1cncc2c1CCN(C(=O)NC1CCCCC1)C2

DOU-UNK-b5326f8f-3
0.209

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C[C@@H]1OCCN[C@@H]1C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C

MAR-TRE-67513f76-41
0.208

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O=C(Nc1c[nH]c2ccc(Br)cc12)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-15
0.208

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Nc1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-21
0.207

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C[C@@H]1OCCN[C@@H]1C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-9c797165-38
0.207

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O=C(CC1(C#CC2CCCCN2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-4
0.206

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O=C(Nc1cncc2cnncc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

ALF-EVA-82cf4849-9
0.206

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C=CC(=O)N1CCN(Cc2cccc3c(CCNC(=O)[C@@H]4CCCN4)c[nH]c23)CC1

JAN-GHE-6413aaf8-6
0.206

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.205

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

MAR-TRE-4b834d9a-62
0.205

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O=C(Nc1cnnn1C1CC1)[C@@H]1COc2ccc(Br)cc21

JAG-UCB-c61058a9-28
0.204

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Cc1ccncc1NC(=O)C1CC(C2CC2)C1

MAT-POS-590ac91e-18
0.203

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Cc1ccncc1NC(=O)[C@@H]1[C@H]2CCCC[C@H]21

MAT-POS-590ac91e-19
0.203

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CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-9c797165-84
0.202

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N[C@H]1CCC[C@H](C(=O)Nc2ccc(NC(=O)C3CC3)nc2)C1

MAR-TRE-f6f5f473-81
0.202

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C[C@@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)C1CCNCC1

MAR-TRE-f6f5f473-37
0.202

View
O=C(CC[C@@H]1CCCN1)Nc1cccnc1-n1cncn1

MAR-TRE-7f7bb9f0-96
0.202

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O=C(Nc1cccnc1SCc1ccccn1)[C@@H]1CCCO1

MAR-TRE-d0525fbf-78
0.202

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O=C(C[C@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O

MAR-TRE-fffca54f-14
0.202

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O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-78e1d523-5
0.202

View
O=C(Nc1cncc2ccccc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-f9802937-9
0.202

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-f9802937-8
0.202

View
O=C(Nc1cncc2ccccc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-78e1d523-6
0.202

View
O=C(Nc1cncc2ccncc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

EDJ-MED-611d11e7-11
0.202

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O=C(Nc1cncc2ccncc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-4
0.202

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O=C(Nc1cncc2ccccc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-3735e77e-4
0.202

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O=C(Nc1cncc2cc(Cl)ccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

BEN-DND-f06bfa8e-6
0.200

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COc1ccc2cncc(NC(=O)[C@@H]3CCNc4cc(Cl)c(Cl)cc43)c2c1

EDJ-MED-611d11e7-8
0.200

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O=C(Cc1cncnc1)NC1CCNCC1

MAK-UNK-748f8b7a-15
0.200

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Br)cc21

MAT-POS-11b63608-1
0.200

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O=C(Nc1cncc2cnoc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-b1ef24dc-9
0.200

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sun, 28 Jun 2020 16:41:32 +0000