Molecule Details

MAR-TRE-0fda4e82-9 View Submission
N#Cc1cccnc1NCc1ccc2c(c1)OCO2
Molecular Properties
SMILES:
N#Cc1cccnc1NCc1ccc2c(c1)OCO2
MW: 253.09
Fraction sp3: 0.14
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 67.17
cLogP: 2.29
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-9316137760
MolPort: MolPort-002-745-332

N#Cc1cccnc1NCc1ccncc1

MAR-TRE-a3327163-73
0.493

View
N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.493

View
Cc1nc(C#N)c(NCc2ccc3c(c2)OCO3)o1

MAR-TRE-a3327163-47
0.474

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

JOH-UNI-e19b918c-4
0.411

View
O=C(CCl)NCc1ccc2c(c1)OCO2

AAR-POS-d2a4d1df-31
0.397

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

MAR-TRE-d0525fbf-52
0.379

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

MAR-TRE-d0525fbf-80
0.374

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

MAR-TRE-d0525fbf-39
0.361

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

MAR-TRE-fd17a9b8-13
0.358

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

MAR-TRE-f5c2d31c-59
0.356

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

MAR-TRE-92684b97-22
0.347

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

MAR-TRE-14ce9fd6-23
0.345

View
CC(C)SCc1ccc2c(c1)OCO2

JOH-IMS-0f19a540-10
0.343

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

MAR-TRE-fd17a9b8-77
0.341

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

MAR-TRE-fd17a9b8-44
0.337

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

MAR-TRE-04c86cea-61
0.337

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

MAR-TRE-d0525fbf-13
0.333

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

MAR-TRE-d0525fbf-19
0.333

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

MAR-TRE-b77b7921-12
0.330

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

MAR-TRE-b77b7921-14
0.330

View
N#Cc1cccnc1NS(=O)(=O)Cc1ccccc1

NAU-LAT-445f63e5-4
0.325

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

MAR-TRE-d0525fbf-40
0.324

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

MAR-TRE-b77b7921-56
0.324

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

LON-WEI-5e7d1b3e-10
0.323

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

LON-WEI-4d77710c-10
0.323

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

MAR-TRE-fd17a9b8-7
0.322

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

JOH-UNI-e19b918c-9
0.320

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

MAR-TRE-d0525fbf-57
0.317

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

MAR-TRE-b77b7921-64
0.317

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

MAR-TRE-b77b7921-94
0.317

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

MAR-TRE-b77b7921-79
0.317

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

MAR-TRE-04c86cea-37
0.317

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

MAR-TRE-04c86cea-98
0.317

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

MAR-TRE-e86a56b5-80
0.316

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

MAR-TRE-b77b7921-37
0.314

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

MAR-TRE-e86a56b5-54
0.312

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

MAR-TRE-d3c2bf0e-27
0.308

View
O=C1C=CCN1Cc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-8
0.308

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

MAR-TRE-f6f5f473-13
0.308

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

MAK-UNK-7c9d1431-14
0.305

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

LON-WEI-5e7d1b3e-55
0.304

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

LON-WEI-4d77710c-55
0.304

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

MAR-TRE-8190bb11-17
0.300

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

MAR-TRE-74c6519b-22
0.299

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

MAR-TRE-f6f5f473-32
0.296

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

MAR-TRE-e86a56b5-96
0.293

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

DAV-UNK-07f953a2-3
0.292

View
N#CCCCOc1ccc2c(c1)OCO2

MAR-TRE-6c5ef77a-13
0.291

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

SAD-SAT-2ceae68f-8
0.289

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

ARI-TAT-5792557e-1
0.286

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

MAR-TRE-e86a56b5-4
0.286

View
OCCOCCN1CCN(Cc2ccc3c(c2)OCO3)CC1

MAR-TRE-fd17a9b8-38
0.279

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

JOH-IMS-7e73aedd-1
0.279

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

MAR-TRE-e86a56b5-44
0.278

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

MAR-TRE-b77b7921-38
0.278

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

MAR-TRE-3e4e6814-38
0.278

View
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
0.277

View
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
0.277

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

MAR-TRE-e86a56b5-72
0.277

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

MAR-TRE-e86a56b5-95
0.274

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

MAR-TRE-e86a56b5-78
0.274

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

MAR-LAB-ff9967db-28
0.274

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

MAR-TRE-36bf7dba-42
0.272

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

JOH-UNI-e19b918c-3
0.272

View
O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21)N1CCCc2ccccc21

MAR-TRE-04c86cea-28
0.269

View
CN(C(=O)c1ccccn1)c1ccc2c(c1)OCO2

JON-UNI-93996c9d-5
0.267

View
O=C(CCc1ccc2c(c1)OCO2)N1CCOC2(CCN(c3ncccn3)C2)C1

MAR-TRE-dab8f6ea-22
0.266

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

JOH-UNI-e19b918c-11
0.264

View
CC1(C)Cc2nc(NCc3cccnc3)c(C#N)cc2CO1

MAR-TRE-a3327163-55
0.258

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

MAR-TRE-a3327163-38
0.255

View
CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc2c(c1)OCO2

NJA-MAN-b9fb953f-2
0.253

View
O=C(CN1CCN(c2ccc3c(c2)OCO3)C1=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-28
0.250

View
O=C(c1ccccn1)N1CC(c2ccc3c(c2)OCO3)C=N1

JON-UNI-93996c9d-3
0.250

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

MAR-TRE-8a25d817-17
0.247

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

JOH-IMS-0f19a540-2
0.247

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

JOH-IMS-7e73aedd-8
0.247

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

MAR-TRE-aca67d11-9
0.244

View
O=C(c1ccc2c(c1)OCO2)N1CCCCCC1

AAR-POS-0daf6b7e-43
0.244

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

KOV-VNK-5e1a909f-5
0.243

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

LON-WEI-ff7b210a-1
0.243

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

JAR-KUA-8c13982c-12
0.242

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

JOH-IMS-0f19a540-13
0.241

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

KOV-VNK-5e1a909f-6
0.241

View
O=C1Nc2ccccc2OC1CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1

MAT-POS-b5746674-52
0.241

View
CC(=O)Oc1ccc2c(c1)OCO2

JOH-IMS-0f19a540-3
0.240

View
CC(=O)Oc1ccc2c(c1)OCO2

JOH-IMS-7e73aedd-9
0.240

View
N#Cc1ccccc1CNC1(C#Cc2cccnc2)CCCCC1

WAR-XCH-b0339bbe-14
0.237

View
N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.236

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

JOH-IMS-0f19a540-12
0.236

View
O=C(Nc1cccnc1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1

MAR-TRE-2fd8122f-71
0.236

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

JOH-IMS-0f19a540-7
0.235

View
O=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)c1cncnc1

MAR-TRE-4f781e27-53
0.235

View
O=C(NCC1(c2ccc3c(c2)OCO3)CCCCC1)c1cncnc1

MAR-TRE-9d18ae8c-66
0.235

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

JOH-IMS-7e73aedd-2
0.235

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc2c(c1)OCO2)c1cccnc1

LON-WEI-adc59df6-43
0.234

View
O=C(O)CC(NC(=O)c1cncnc1)c1ccc2c(c1)OCO2

MAR-TRE-a9136c7b-71
0.232

View
NC(=O)CCC1NC2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12

AAR-POS-fca48359-13
0.231

View
NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12

FAR-UNI-9a76d7b5-3
0.231

View
CCCC(C(=O)c1ccc2c(c1)OCO2)N1CCCC1

CHR-UNL-7577488f-1
0.231

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

JOH-IMS-0f19a540-1
0.231

View

Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 14:01:18 +0000