Molecule Details

LOR-NOR-30067bb9-12 View Submission
CC(C)(C)NC(=O)CN1C(=O)C(=O)c2cccc(Br)c21
Molecular Properties
SMILES:
CC(C)(C)NC(=O)CN1C(=O)C(=O)c2cccc(Br)c21
MW: 338.03
Fraction sp3: 0.36
HBA: 3
HBD: 1
Rotatable Bonds: 2
TPSA: 66.48
cLogP: 1.89
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7182745105
MolPort: MolPort-005-574-430
Order Status
Shipped: 2020-07-21

diketo group

Filter9_metal

Filter41_12_dicarbonyl

aryl bromide

Ketone

O=C1C(=O)N(Cc2ccc(Br)cc2)c2c(Br)cccc21

LOR-NEU-c8f11034-2
0.455

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N#Cc1cccc(CN2C(=O)C(=O)c3cccc(Br)c32)c1

LOR-NOR-30067bb9-11
0.425

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N#Cc1ccc(CN2C(=O)C(=O)c3cccc(Br)c32)c(F)c1

LOR-NOR-30067bb9-10
0.390

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Cc1cccc(NC(=O)CN2C(=O)C(=O)c3ccccc32)c1

LOR-NOR-30067bb9-8
0.338

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Cc1cccc(C)c1NC(=O)CN1C(=O)C(=O)c2ccccc21

LOR-NOR-30067bb9-17
0.304

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CCc1cccc(CC)c1NC(=O)CN1C(=O)C(=O)c2cc(OC)ccc21

LOR-NOR-30067bb9-9
0.276

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Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)NC(C)(C)C)nc34)n2)c1

KOV-VNK-5e1a909f-40
0.267

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O=C1Nc2c(Br)cccc2C1=O

LOR-NEU-c8f11034-1
0.266

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CCc1ccc2c(c1)C(=O)C(=O)N2CC(=O)O

LOR-NOR-c954e7ad-4
0.257

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O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)NCCCO

MAR-TRE-fd17a9b8-66
0.253

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O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccc(C(=O)O)cc1

MAR-TRE-fd17a9b8-91
0.253

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CC(C)(C)NC(=O)Cn1nc2c(-c3nc(-c4cccc(F)c4)no3)cccn2c1=O

KOV-VNK-5e1a909f-41
0.250

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Cc1nnc2c(=O)n(CC(=O)NC(C)(C)C)c3cccnc3n12

MAR-TRE-9c797165-15
0.247

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Cc1ccc(OCCN2C(=O)C(=O)c3cccc(Cl)c32)cc1

LOR-NOR-30067bb9-5
0.247

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

MAR-TRE-7f7bb9f0-78
0.244

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CC(C)(C)NC(=O)Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O

KOV-VNK-5e1a909f-36
0.242

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Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)NC(C)(C)C)nc34)n2)cc1

KOV-VNK-5e1a909f-38
0.242

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CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-c99b2211-2
0.241

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CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

RAL-THA-a9c31980-4
0.241

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CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-12
0.239

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CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-c99b2211-4
0.239

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CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-d165ed91-4
0.239

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CC(C)(C)NC(=O)CN1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-56
0.236

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N#Cc1c(Br)cccc1-c1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-c74072e5-4
0.234

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CCCCN1C(=O)C(=O)c2cc(Br)cc(C)c21

LOR-NOR-c954e7ad-2
0.234

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CC(C)CCN1C(=O)C(=O)c2cc(Br)ccc21

LOR-NOR-c954e7ad-3
0.234

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O=C(O)CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21

LOR-NOR-c954e7ad-5
0.234

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CC(=O)Cc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-20
0.234

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Cc1cc(O)nc(SCC(=O)Nc2ccccc2Br)n1

MAR-TRE-f5c2d31c-49
0.233

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CC(C)(C)NC(=O)CN1CCC(CNC(=O)c2cncnc2)CC1

MAR-TRE-c317dd82-6
0.233

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Cc1cc(Br)cc2c1N(CCBr)C(=O)C2=O

LOR-NEU-c8f11034-7
0.230

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CC(C)(C)NC(=O)C(N)c1cccc(F)c1

MAR-LAB-ca4662a6-4
0.230

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O=C1C(=O)N(Cc2ccccc2)c2cc(Br)ccc21

LOR-NEU-c8f11034-9
0.228

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Cc1cccc(NCC(=O)NCCCCl)c1

MAK-UNK-af83ef51-13
0.228

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Cc1cccc(C(CNS(C)(=O)=O)N2CCN(C(=O)CCl)CC2)c1

SEL-UNI-cd366922-9
0.227

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O=C1C(=O)N(Cc2cncc3ccccc23)c2ccccc21

DAR-DIA-53551c05-6
0.226

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Cc1nc(CN2C(=O)C(=O)c3cc(Br)ccc32)cs1

LOR-NOR-c954e7ad-1
0.226

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O=C(Cc1cccc(Cl)c1)NC1=NC(=O)c2ccccc21

RUB-POS-1325a9ea-22
0.226

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Cc1cccc(COC(=O)c2cccc3c2NC(=O)C3=O)c1

LOR-NOR-30067bb9-2
0.225

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O=C(CN1C(=O)c2ccccc2/C1=N\O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-43
0.225

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COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)NC(C)(C)C)c2=O)cc1OC

MAR-TRE-d0525fbf-24
0.223

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CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2C1=O

EDJ-MED-75baa495-2
0.223

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CCC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-9
0.222

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O=C1C(=O)N(Cc2cncc3ccccc23)c2cc(Br)ccc21

DAR-DIA-53551c05-10
0.222

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccccc1Br

MAR-TRE-4f781e27-32
0.222

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CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-e69ed63d-11
0.221

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CN1C(=O)c2ccc(S(=O)(=O)NC(=O)c3cncnc3)cc2C1=O

MAR-TRE-66ac689e-6
0.221

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O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccccc21

LOR-NEU-c8f11034-5
0.221

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CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-6435e6c2-4
0.221

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CNC(=O)CN1CC(C(=O)Nc2cncc3cccc(Br)c23)c2cc(Cl)ccc2C1=O

MIC-UNK-51049f1a-2
0.218

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CN(CC(=O)Nc1ccccc1Br)C(=O)CCl

MAT-POS-fa06b69f-8
0.218

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CN(CC(=O)Nc1ccccc1Br)C(=O)CCl

TAT-ENA-80bfd3e5-42
0.218

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CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21

MAR-TRE-d0525fbf-13
0.217

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CCOc1ccccc1CN1C(=O)C(=O)c2cc(Br)ccc21

LOR-NOR-30067bb9-6
0.216

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(Br)c12

MIC-UNK-51049f1a-6
0.216

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O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccnc1-n1cccn1

MAR-TRE-3e4e6814-55
0.216

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CC(=O)N(Cl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-4
0.215

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Cc1ccncc1NC(=O)Cc1cccc(Br)c1

JAN-GHE-83b26c96-12
0.214

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CC(NC(=O)c1cncnc1)(C(=O)O)c1cccc(Br)c1

MAR-TRE-4f781e27-74
0.214

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COC(=O)c1cc(-c2cccc(Cl)c2)cc2c1N(Cc1ncon1)C(=O)C2=O

NAU-LAT-b0463c38-3
0.214

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Cc1cccc(C(=O)NCCCNC(=O)c2cccc(C)c2)c1

AAR-UNI-c25c2f1e-89
0.211

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CC(=O)N1CCC(CN2CCc3ccc(S(N)(=O)=O)cc3C2=O)CC1

HEI-REL-0c990a45-3
0.211

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Cc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1

JAG-UCB-ef2c0e8e-3
0.211

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

EDJ-MED-c4e42105-2
0.210

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COC(=O)[C@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-50
0.210

View
CNC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-16
0.210

View
CC(C)(C)NC(=O)NCc1cccc(NC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-31
0.209

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CNC(=O)C(C)(C)N1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2ccccc2C1=O

EDG-MED-9fc99cca-3
0.209

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NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1

OLE-CAR-5b17bec5-6
0.209

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Cc1cccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-b77b7921-11
0.208

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O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccnc1

KEI-TRE-d5e2018a-85
0.208

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N#CCCCN1C(=O)C(=O)c2ccccc21

MAR-TRE-0fda4e82-26
0.208

View
CS(=O)(=O)NCCc1cccc(C(=N)N)c1

MAK-UNK-27459e11-15
0.208

View
COC(=O)[C@H](Cc1ccc(OC)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-74
0.207

View
O=C(CCl)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-10
0.207

View
O=C(CCl)Nc1cccc(N2CCCC2=O)c1

AAR-POS-0daf6b7e-11
0.207

View
O=C(CCl)Nc1cccc(N2CCCC2=O)c1

LON-WEI-8f408cad-1
0.207

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CC(C)(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1

RUB-POS-1325a9ea-19
0.207

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CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

LON-WEI-b8d98729-4
0.207

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CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-7
0.207

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2S1(=O)=O

EDJ-MED-9537a89a-2
0.207

View
COc1ccccc1OCCN1C(=O)C(=O)c2cc(Br)cc(C)c21

LOR-NOR-30067bb9-4
0.207

View
CCn1c(=O)c(=O)n(CC(=O)NCc2cccc(C)c2)c2cccnc21

MAR-TRE-74c6519b-25
0.206

View
COC(=O)c1cccc(NS(=O)(=O)CC(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-1
0.206

View
CNC(=O)CN1C(=O)c2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1=O

DAR-DIA-70d163b2-1
0.206

View
CS(=O)(=O)NCCc1cccc(O)c1

ANT-DIA-b7f58f21-2
0.205

View
CS(=O)(=O)NCCc1cccc(CC(=N)N)c1

MAK-UNK-27459e11-10
0.205

View
Cc1cccc(NC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-1
0.205

View
O=C(NCCCN1C(=O)c2ccccc2C1=O)c1cncnc1

MAR-TRE-8190bb11-96
0.205

View
Cc1cccc(CC(=O)NCc2nnn(C)n2)c1

RAF-POL-b61b4b25-9
0.205

View
Cc1cccc(NC2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-32
0.205

View
Cc1cccc(N(c2ccc(Br)s2)C2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-10
0.204

View
CC(C)(C)NC(=O)[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-7
0.204

View
Cc1cccc(CS(=O)(=O)N2CCC(C(N)=O)CC2)c1

JAG-UCB-ef2c0e8e-8
0.202

View
Cc1ccncc1CN1C(=O)C(=O)c2ccccc21

DAR-DIA-53551c05-4
0.202

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NS(=O)(=O)c1ccc(Br)c(S(=O)(=O)NCCc2ccccc2)c1

MAK-UNK-07311286-2
0.202

View
O=C(CNC(=O)c1cncnc1)Nc1ccccc1Br

MAR-TRE-4f781e27-19
0.202

View
O=C1C(=O)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21

LOR-NOR-c954e7ad-6
0.202

View
Cc1ccncc1NC(=O)Cc1cccc(CO)c1

EDJ-MED-e58735b6-2
0.202

View
CC(=S)N(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-8
0.202

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Discussion:

Contributor: Lori Ferrins, Northeastern University - Fri, 10 Jul 2020 00:04:20 +0000