Molecule Details

MAR-UCB-195bc32d-20 View Submission
COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
Molecular Properties
SMILES:
COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
MW: 358.02
Fraction sp3: 0.31
HBA: 2
HBD: 2
Rotatable Bonds: 4
TPSA: 54.12
cLogP: 2.46
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-4835944162
MolPort: MolPort-003-983-480

iodine

α-Halogen substituted N-heterocycles

Filter9_metal

aryl iodide

unacceptable atoms

COc1ccc2[nH]cc(CCNC(C)=O)c2c1

ALE-ACE-2610ee4d-1
0.493

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

MAR-UCB-195bc32d-21
0.493

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

JOH-MSK-35a8745a-1
0.493

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CC(=O)NCCc1c(O)[nH]c2ccc(F)cc12

SAN-PRS-3c4a6997-5
0.423

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COc1ccc2cccc(CCNC(C)=O)c2c1

JOH-MSK-ec639444-3
0.414

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CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(C)=O

MAT-POS-b5746674-65
0.387

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COc1ccc2[nH]c3c(c2c1)CCN3C(C)=O

JOH-MEM-5e386bbd-4
0.378

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COc1ccc2[nH]cc(CCNC(=O)c3cncnc3)c2c1

MAR-TRE-be9ff7d2-73
0.353

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CC(=O)NCCc1c[nH]c2ccc(OS(=O)(=O)O)cc12

JOH-MSK-a63bdd1d-5
0.350

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COc1ccc2[nH]c3c(c2c1)CCNC3

JOH-MSK-a63bdd1d-8
0.342

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CC(=O)NCCc1c[nH]c2ccc(O)cc12

JOH-MSK-a63bdd1d-4
0.333

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CC(=O)NCCc1c[nH]c2ccc(O)cc12

MAR-UCB-195bc32d-16
0.333

View
COc1cc2c(CCNC(C)=O)c[nH]c2cc1O

JOH-MSK-a63bdd1d-1
0.333

View
CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2
0.329

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COc1ccc2[nH]cc(CCNS(C)(=O)=O)c2c1

MAR-UNI-9ca61fdc-1
0.321

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COc1ccc2c(c1)c(CCNC(C)=O)cn2C1OC(C(=O)O)C(O)C(O)C1O

JOH-MEM-5e386bbd-3
0.319

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COc1c(O)cc2[nH]cc(CCNC(C)=O)c2c1O

JOH-MEM-5e386bbd-8
0.312

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CC(=O)NCCc1c[nH]c2ccc(Cl)cc12

SAN-PRS-3c4a6997-1
0.312

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COc1ccc2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-35
0.310

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COc1ccc2[nH]cc(CCN)c2c1

JOH-MSK-a63bdd1d-7
0.306

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COc1cccc(NC(=O)Cc2cccc(CCNC(C)=O)c2)c1

CHA-MCP-85291e1d-3
0.302

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CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCOCC1

MAT-POS-b5746674-64
0.301

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

DUN-NEW-f8ce3686-12
0.300

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

MAT-GIT-deadff56-1
0.300

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

JOH-MEM-4bb7e4cc-1
0.300

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COc1ccc2c(c1)C(CCNC(C)=O)C(=O)N2

JOH-MEM-5e386bbd-1
0.300

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COc1ccc2c(c1)C(O)(CCNC(C)=O)CN2

JOH-MEM-5e386bbd-2
0.300

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COc1cc(Nc2cc(F)cc3c(CCNC(C)=O)c[nH]c23)cc(OC)c1

GAB-REV-4a4e2ff3-6
0.300

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COc1ccc2[nH]cc(CCN(C(C)=O)c3cncnc3)c2c1

MAR-TRE-85681e92-12
0.299

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CC(=O)NCCc1c[nH]c2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc12

JOH-MSK-a63bdd1d-6
0.295

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COc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1

DAR-DIA-fb20be43-14
0.295

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COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS(=O)(=O)O

JOH-MSK-a63bdd1d-2
0.294

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COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS(=O)(=O)O

WIL-LEE-364b6ea8-13
0.294

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CC(=O)NCCc1c[nH]c2ccccc12

SAN-PRS-3c4a6997-2
0.293

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COc1ccc2[nH]cc(CCN(C)C)c2c1

MAR-UCB-195bc32d-23
0.293

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CC(=O)NCCc1c[nH]c2c(C(=O)O)cc(F)cc12

MAK-UNK-be5ffcbc-9
0.287

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COc1ccc2[nH]cc(CCn3ccn(CCc4c[nH]c5ccc(OC)cc45)c3=[Au+]Cl)c2c1

MAR-TRE-d3c2bf0e-32
0.286

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COc1ccc2[nH]cc(C(C)CNC(=O)c3cncnc3)c2c1

MAR-TRE-be9ff7d2-7
0.286

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COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2[nH]cc(CCNC(C)=O)c2c1

DAR-DIA-caba39e3-4
0.283

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COc1ccc2nc(C)cc(C(=O)NN)c2c1

MAT-POS-4e253971-3
0.282

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

MAR-TRE-c317dd82-38
0.280

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CC(=O)NCCc1c(N2CCN(C(=O)Cc3c[nH]c4ncccc34)CC2)[nH]c2ccc(F)cc12

MAK-UNK-10572812-10
0.279

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CC(=O)NCCc1ccc2cc(S(N)(=O)=O)ccc2c1

SIM-DEM-5935bd74-4
0.278

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

MAR-TRE-e86a56b5-83
0.278

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COc1ccc2[nH]cc(CC(Nc3cncnc3)C(=O)O)c2c1

MAR-TRE-85681e92-20
0.278

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CC(=O)NCCc1c[nH]c2ccc(C#N)c(Cl)c12

MAT-GIT-deadff56-2
0.277

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.277

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CC(=O)NCCc1c[nH]c2c(C(C)NC(C)=O)cc(Cl)cc12

ROB-UNI-b2e39629-6
0.274

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CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CNc1nc(C)c(C)s1

MAT-POS-b5746674-66
0.273

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COc1ccc2nccc(C(=O)NN)c2c1

AMD-UAU-3d234461-1
0.269

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CC(=O)NCCc1cccc(CC(=O)NCc2cccnc2)c1

CHA-MCP-85291e1d-7
0.267

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

GAB-REV-4a4e2ff3-8
0.266

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CC(=O)NCCc1c[nH]c2c(C(C)NC(C)=O)cc(C#N)cc12

ROB-UNI-b2e39629-7
0.264

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COc1ccc(C[C@H](NC(C)=O)C(=O)O)cc1

MAR-TRE-e86a56b5-64
0.264

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CC(=O)NCc1c[nH]c2ccc(C#N)cc12

SCO-VAN-260d9628-5
0.263

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COc1ccc(-n2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc32)cc1

MAR-TRE-d0525fbf-6
0.262

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COc1ccc2cccc(CC(=O)Nc3c(F)ccnc3F)c2c1

BAR-COM-0f94fc3d-39
0.261

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CC(=O)NCCc1c[nH]c2ccc(NC(=O)c3cncnc3)cc12

MAR-TRE-c317dd82-56
0.261

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CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3cc(=O)[nH]c4ccccc34)cc(Cl)cc12

NAU-LAT-30527ac5-6
0.260

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COc1ccc(-n2c(=O)n(CC(=O)NCc3cccc(F)c3)c3cccnc32)cc1

MAR-TRE-d0525fbf-8
0.260

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COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2ccc(CCNC(C)=O)cc2c1

DAR-DIA-caba39e3-11
0.259

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COc1cccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c1

MAR-TRE-d0525fbf-68
0.257

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CC(=O)NCCc1c[nH]c2c(CNC(=O)CCl)cccc12

DUN-NEW-f8ce3686-21
0.256

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CC(=O)NCCc1cn(C)c2cc(C(C)NC(=O)CCl)ccc12

TAM-UNI-d1c3dd9f-23
0.256

View
CC(=O)NCCc1c[nH]c2c(OCc3ccccc3)cc(F)cc12

NAU-LAT-81109c57-5
0.255

View
CC(=O)NCCc1c[nH]c2c(NCc3ncccn3)cc(F)cc12

GAB-REV-4a4e2ff3-21
0.255

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COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c(OC)c1

MAR-TRE-d0525fbf-71
0.255

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CC(=O)NCCc1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-1
0.253

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COc1ccc2[nH]cc(CC(C(=O)O)n3ccn(C)c3=[Au+]Cl)c2c1

MAR-TRE-4f39ef4a-34
0.253

View
CC(=O)NCCc1c[nH]c2c(CNc3cc4ccccc4[nH]3)cc(F)cc12

GAB-REV-4a4e2ff3-15
0.253

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COc1cccc(CNC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)c1

MAR-TRE-04c86cea-58
0.252

View
COc1ccc(OC)c(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c1

MAR-TRE-7f7bb9f0-73
0.252

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COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)c(OC)c1

MAR-TRE-74c6519b-77
0.250

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COc1ccc(-n2c(=O)n(CC(=O)NCc3cccc(C)c3)c3cccnc32)cc1

MAR-TRE-3e4e6814-2
0.250

View
CC(=O)NCCc1c[nH]c2c(Oc3ccc4cn[nH]c4c3)cc(F)cc12

GAB-REV-4a4e2ff3-9
0.250

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COc1cccc(CNC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1

MAR-TRE-04c86cea-33
0.248

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COc1ccc(-n2c(=O)n(CC(=O)NCc3ccc(F)cc3)c3cccnc32)cc1

MAR-TRE-d0525fbf-37
0.248

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COc1ccc(CCC(=O)NCC#N)cc1

MAR-TRE-1c920f6f-59
0.247

View
COc1cc(CN2CCN(C(=O)CCl)CC2)c2c(c1)C(CCNC(C)=O)=CC2

DAR-DIA-fb20be43-13
0.245

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CC(=O)NCCc1c[nH]c2c(C(C)NC(=O)CCl)cc(F)cc12

JOK-SYG-b7365cd7-1
0.244

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COc1ccc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-c8e7a002-2
0.244

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COc1cc2c([C@@H](C)CNC(C)=O)c[nH]c2cc1Cl

JOH-MSK-ec639444-1
0.244

View
CC(=O)NCCc1cn(C)c2ccc(F)cc12

SAN-PRS-3c4a6997-3
0.244

View
CC(=O)NCCc1ccc(CN2CCN(C(C)=O)CC2)cc1

WIL-LEE-23e8b574-2
0.244

View
CC(=O)NCCc1c[nH]c2c(N(C)Cc3ccc4[nH]ncc4c3)cc(F)cc12

GAB-REV-4a4e2ff3-17
0.243

View
COc1ccc(-n2c(=O)n(CC(=O)NCc3cc(F)cc(F)c3)c3cccnc32)cc1

MAR-TRE-7f7bb9f0-3
0.243

View
COc1cc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)cc(OC)c1

MAR-TRE-7f7bb9f0-70
0.243

View
COc1ccc(-n2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc32)cc1

MAR-TRE-4b834d9a-23
0.242

View
COc1ccccc1OC(C)CNC(=O)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-39
0.242

View
COc1ccccc1NCCNC(=O)c1cc(=O)[nH]c2ccccc12

MAR-UCB-f313ec4d-4
0.242

View
COc1ccc2ncc(NC(=O)NCCCO)c(O)c2c1

MAR-TRE-9c797165-63
0.242

View
CC(=O)NCCc1c[nH]c2c(N3CCNCC3)cc(F)cc12

MAK-UNK-be5ffcbc-6
0.242

View
COc1ccnc(C(=O)NCCc2nc(C)cc(=O)[nH]2)c1

MAR-TRE-c8530538-52
0.242

View
CC(C)[C@H](O)C(=O)NCCc1c[nH]c2ccc(F)cc12

NAU-LAT-81109c57-1
0.241

View
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12

ELE-IMP-dfb36048-2
0.241

View
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12

CAL-AMP-9edebd8f-1
0.241

View
CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cccc12

DUN-NEW-f8ce3686-10
0.241

View
COc1ccc(-n2c(=O)n(CC(=O)NCc3ccccc3F)c3cccnc32)cc1

MAR-TRE-d0525fbf-3
0.240

View
CC(=O)NCCc1c[nH]c2c(Cc3nc4ccccc4[nH]3)cc(F)cc12

GAB-REV-4a4e2ff3-3
0.240

View
CC(=O)NCCc1c[nH]c2c(NS(=O)(=O)c3ccccc3)cc(F)cc12

NAU-LAT-81109c57-3
0.240

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Discussion:

Contributor: Mark Calmiano, UCB - Tue, 04 Aug 2020 13:01:53 +0000