Molecule Details

MAR-TRE-a3327163-47 View Submission
Cc1nc(C#N)c(NCc2ccc3c(c2)OCO3)o1
Molecular Properties
SMILES:
Cc1nc(C#N)c(NCc2ccc3c(c2)OCO3)o1
MW: 257.08
Fraction sp3: 0.23
HBA: 6
HBD: 1
Rotatable Bonds: 3
TPSA: 80.31
cLogP: 2.2
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7105454976
MolPort: MolPort-001-848-256

COc1ccc(CNc2oc(C)nc2C#N)cc1

MAR-TRE-a3327163-70
0.514

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N#Cc1cccnc1NCc1ccc2c(c1)OCO2

MAR-TRE-0fda4e82-9
0.474

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Cc1nc(C#N)c(NCc2ccco2)o1

MAR-TRE-6c5ef77a-53
0.438

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O=C(CCl)NCc1ccc2c(c1)OCO2

AAR-POS-d2a4d1df-31
0.431

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Cc1cc(C)c(C#N)c(SCc2ccc3c(c2)OCO3)n1

MAR-TRE-14ce9fd6-23
0.390

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CC(O)CNC(=O)C(=O)NCc1ccc2c(c1)OCO2

MAR-TRE-fd17a9b8-13
0.388

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C=CC(=O)NCc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-4
0.387

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O=C(CSc1nccc(O)n1)NCc1ccc2c(c1)OCO2

MAR-TRE-f5c2d31c-59
0.367

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CC(C)SCc1ccc2c(c1)OCO2

JOH-IMS-0f19a540-10
0.357

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O=C(NCc1ccc2c(c1)OCO2)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl

LON-WEI-4d77710c-10
0.347

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O=C(NCc1ccc2c(c1)OCO2)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl

LON-WEI-5e7d1b3e-10
0.347

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CC(=O)N[C@H](Cc1ccc2c(c1)OCO2)C(=O)O

MAR-TRE-e86a56b5-54
0.342

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COC1CCN([C@H](C)Cc2ccc3c(c2)OCO3)CC1

JOH-IMS-7e73aedd-1
0.337

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O=C(O)C1CCCCC1C(=O)NCc1ccc2c(c1)OCO2

MAR-TRE-fd17a9b8-77
0.337

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O=C(NCCN1CCOCC1)C(=O)NCc1ccc2c(c1)OCO2

MAR-TRE-fd17a9b8-7
0.333

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Cn1c(=O)c(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)c2cccnc21

MAR-TRE-d0525fbf-39
0.330

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O=C(Cc1ccc2c(c1)OCO2)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-42
0.326

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O=C(CN1C(=O)CSc2ncccc21)NCc1ccc2c(c1)OCO2

MAR-TRE-d0525fbf-52
0.320

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O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1cncnc1

MAR-TRE-92684b97-22
0.316

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O=C1C=CC(=O)N1Cc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-9
0.316

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C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(C#N)cc2)C1=O

MAR-TRE-e86a56b5-80
0.312

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O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccc2c(c1)OCO2

MAR-TRE-d0525fbf-80
0.305

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Cc1cccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1

MAR-LAB-ff9967db-28
0.304

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Cl[Au+]=c1n(Cc2ccc3c(c2)OCO3)ccn1Cc1ccc2c(c1)OCO2

MAR-TRE-d3c2bf0e-27
0.304

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O=C1C=CCN1Cc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-8
0.304

View
O=C(COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1)NCc1ccc2c(c1)OCO2

DAV-UNK-07f953a2-3
0.302

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCO3)CC1

MAK-UNK-7c9d1431-14
0.301

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CC(C)Cn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O

LON-WEI-4d77710c-55
0.301

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CC(C)Cn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O

LON-WEI-5e7d1b3e-55
0.301

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

MAR-TRE-d0525fbf-13
0.292

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O=C1NC(=S)N[C@H]1Cc1ccc2c(c1)OCO2

MAR-TRE-e86a56b5-96
0.289

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Cc1cccc(Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)c1

MAR-TRE-04c86cea-37
0.288

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Cc1ccccc1Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21

MAR-TRE-04c86cea-98
0.288

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C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NC2CCCC2)C1=O

MAR-TRE-e86a56b5-72
0.287

View
O=c1c2ncccc2n(Cc2ccc(F)cc2)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-b77b7921-14
0.287

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C=CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1

SAD-SAT-2ceae68f-8
0.286

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C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(F)cc2)C1=O

MAR-TRE-e86a56b5-95
0.284

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

MAR-TRE-d0525fbf-40
0.283

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O=C(NC(Cc1ccc2c(c1)OCO2)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-17
0.283

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O=C1C=C2CCN(Cc3ccc4c(c3)OCO4)C2CC1

JOH-UNI-e19b918c-3
0.283

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Cc1ccc(C)c(Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ncccc32)c1

MAR-TRE-f6f5f473-13
0.280

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O=c1c2ncccc2n(Cc2ccccc2)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-04c86cea-61
0.280

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O=C(NCc1cccnc1)C1CCN(Cc2ccc3c(c2)OCO3)CC1

MAR-TRE-fd17a9b8-44
0.280

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CSc1nc(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c1C#N

MAR-TRE-a3327163-38
0.278

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CCCNC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21

MAR-TRE-d0525fbf-57
0.278

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O=c1c2ncccc2n(Cc2cccc(F)c2)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-b77b7921-12
0.276

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OCCOCCN1CCN(Cc2ccc3c(c2)OCO3)CC1

MAR-TRE-fd17a9b8-38
0.276

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CC(C)(C)OC(=O)CN1C(=O)N[C@](C)(Cc2ccc3c(c2)OCO3)C1=O

MAR-TRE-e86a56b5-44
0.276

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O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-b77b7921-37
0.274

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Cc1ccc(-c2noc(-c3cccn4c(=O)n(Cc5ccc6c(c5)OCO6)nc34)n2)cc1

KOV-VNK-5e1a909f-6
0.273

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N#CCCCOc1ccc2c(c1)OCO2

MAR-TRE-6c5ef77a-13
0.272

View
C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(Br)cc2)C1=O

MAR-TRE-e86a56b5-78
0.271

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Cc1cccc(C2CC(c3ccc4c(c3)OCO4)=NN2S(C)(=O)=O)c1

JAR-KUA-8c13982c-12
0.265

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

MAR-TRE-d0525fbf-19
0.265

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CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccc2c(c1)OCO2

YUN-WES-85ecc354-1
0.264

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CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccc2c(c1)OCO2

YUN-WES-58b0dbae-6
0.264

View
O=c1c2ncccc2n(Cc2ccccc2Cl)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-b77b7921-64
0.264

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O=c1c2ncccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-b77b7921-79
0.264

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CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(OCc1ccccn1)C(=O)NCc1ccc2c(c1)OCO2

ARI-TAT-5792557e-1
0.264

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O=c1c2ncccc2n(Cc2c(F)cccc2Cl)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-74c6519b-22
0.261

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O=C1C=C2CCN(Cc3ccc4c(c3)OCO4)C2C1

JOH-UNI-e19b918c-11
0.261

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C[C@H]1C[C@@](c2ccc3c(c2)OCO3)(N(C)C)C[C@@H](C)O1

JOH-IMS-7e73aedd-8
0.259

View
C[C@H]1C[C@@](c2ccc3c(c2)OCO3)(N(C)C)C[C@@H](C)O1

JOH-IMS-0f19a540-2
0.259

View
O=c1c2ncccc2n(Cc2cccc3ccccc23)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-f6f5f473-32
0.259

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O=C(c1ccc2c(c1)OCO2)c1nc(O)oc1CCl

MAR-TRE-8a25d817-17
0.258

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C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CCN2C(=O)c3ccccc3C2=O)C1=O

MAR-TRE-e86a56b5-4
0.257

View
CC(=O)Oc1ccc2c(c1)OCO2

JOH-IMS-7e73aedd-9
0.253

View
CC(=O)Oc1ccc2c(c1)OCO2

JOH-IMS-0f19a540-3
0.253

View
C[C@@H](c1ccccc1)n1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21

MAR-TRE-b77b7921-94
0.252

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COCCCNc1oc(-c2ccccc2C)nc1C#N

MAR-TRE-0fda4e82-87
0.250

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O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)c1ccccc1

MAR-TRE-b77b7921-56
0.248

View
CC[C@H](c1ccc2c(c1)OCO2)[C@H](O)N(C)C

JOH-IMS-7e73aedd-2
0.247

View
COCCCNc1oc(-c2cccc(C)c2)nc1C#N

MAR-TRE-0fda4e82-86
0.245

View
C[C@@H](O)[C@H](c1ccc2c(c1)OCO2)N(C)C

JOH-IMS-7e73aedd-7
0.244

View
C[C@@H](O)[C@H](c1ccc2c(c1)OCO2)N(C)C

JOH-IMS-0f19a540-1
0.244

View
COCCNc1oc(-c2ccccc2C)nc1C#N

MAR-TRE-1c920f6f-84
0.242

View
O=C(c1ccc2c(c1)OCO2)c1nc(O)sc1CCl

MAR-TRE-aca67d11-9
0.242

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COCCCNc1oc(-c2ccc(F)cc2)nc1C#N

MAR-TRE-a3327163-93
0.242

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C[C@H](CSC1CCCC1)c1ccc2c(c1)OCO2

JOH-IMS-0f19a540-11
0.241

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C[C@H](CC1CCC(O)CC1)c1ccc2c(c1)OCO2

JOH-IMS-0f19a540-14
0.241

View
O=c1n(Cc2ccc3c(c2)OCO3)nc2c(-c3nc(-c4ccccc4)no3)cccn12

KOV-VNK-5e1a909f-5
0.241

View
O=C1/C(=C/c2ccc(O)cc2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2

LON-WEI-ff7b210a-1
0.240

View
O=c1n(Cc2ccc3c(c2)OCO3)nc2c(-c3nc(-c4cccc(F)c4)no3)cccn12

KOV-VNK-5e1a909f-7
0.239

View
CC(C)(C)C1C/C(=C\c2ccc3c(c2)OCO3)C(=O)/C(=C/c2ccc3c(c2)OCO3)C1

BRU-UNI-418e22dc-10
0.239

View
O=C(c1ccc2c(c1)OCO2)[C@@H]1CCCNC1

JOH-IMS-0f19a540-13
0.239

View
COCCNc1oc(-c2cccc(C)c2)nc1C#N

MAR-TRE-1c920f6f-87
0.237

View
COCCNc1oc(COc2cccc(C)c2)nc1C#N

MAR-TRE-0fda4e82-44
0.235

View
COCCCNc1oc(-c2ccccc2F)nc1C#N

MAR-TRE-a3327163-74
0.234

View
C[C@H](N[C@@H]1COC[C@H]1O)C(=O)c1ccc2c(c1)OCO2

JOH-IMS-0f19a540-12
0.233

View
C[C@H](OCC1CCCCC1)c1ccc2c(c1)OCO2

JOH-IMS-0f19a540-8
0.233

View
O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)N1CCc2ccccc21

MAR-TRE-b77b7921-38
0.233

View
O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)N1CCN(c2ccccc2)CC1

MAR-TRE-3e4e6814-38
0.233

View
CN(C)[C@H](C(=O)c1ccc2c(c1)OCO2)C1CCC1

JOH-IMS-0f19a540-7
0.233

View
CNc1oc(COc2ccc(C)cc2)nc1C#N

MAR-TRE-1c920f6f-78
0.233

View
CC(=O)c1cc2c(cc1NC(=O)CCl)OCO2

MAR-TRE-6a44bbf2-60
0.232

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COCCNc1oc(COc2ccc(Br)cc2)nc1C#N

MAR-TRE-a3327163-26
0.232

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CN(C)CCCNc1oc(-c2ccccc2F)nc1C#N

MAR-TRE-a3327163-83
0.232

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COCCCNc1oc(-c2ccc(OC)cc2)nc1C#N

MAR-TRE-a3327163-95
0.231

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N#Cc1nc(-c2ccccc2F)oc1NCCN1CCOCC1

MAR-TRE-a3327163-98
0.230

View
CCOCCCNc1oc(COc2ccc(F)cc2)nc1C#N

MAR-TRE-6c5ef77a-75
0.230

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 23 Jul 2020 20:50:32 +0000