Molecule Details

AGN-NEW-891393a6-2 View Submission
O=C(Nc1cccnc1)Oc1cc(O)cc(Cl)c1
Molecular Properties
SMILES:
O=C(Nc1cccnc1)Oc1cc(O)cc(Cl)c1
MW: 264.668
Fraction sp3: 0.0
HBA: 4
HBD: 2
Rotatable Bonds: 2
TPSA: 71.45
cLogP: 3.0515
Covalent Warhead: ✗
Covalent Fragment: ✗
Order Status
Ordered: 2020-03-31
Synthesis Location: enamine
Shipped: synthesis in progress

carbamate include di-substitued N

Phenylester

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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COc1cc(Cl)cc(OC(=O)Nc2cccnc2)c1

AGN-NEW-891393a6-1
0.677

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O=C(Nc1cccnc1)Oc1ccccc1

SAN-PRS-52b81272-3
0.559

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O=C(Nc1cccnc1)Nc1cc(O)cc(Cl)c1

WAR-XCH-eb7b662f-4
0.508

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O=C(Nc1cccnc1)Nc1cc(Cl)cc(Cl)c1

WAR-XCH-eb7b662f-3
0.431

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O=C(Nc1cccnc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-11
0.414

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O=C(Nc1cccnc1)Nc1cncc(Cl)c1

DAR-DIA-23aa0b97-15
0.403

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O=C(Nc1cccnc1)c1cc(Cl)cc(Oc2ccccc2)c1

CHR-SOS-7098f804-18
0.403

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

WAR-XCH-eb7b662f-7
0.397

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JOR-UNI-2fc98d0b-7
0.397

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JAN-GHE-83b26c96-19
0.397

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-14
0.397

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COc1cc(Cl)cc(OC(=O)Nc2cnccc2C)c1

MAT-POS-0d6fb2dd-1
0.395

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COc1cc(Cl)cc(OC(=O)Nc2cnccc2C)c1

MAT-POS-6c3d76b3-1
0.395

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Cc1cc(Cl)cc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-5
0.394

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.393

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O=S(=O)(Cc1cc(O)cc(Cl)c1)Nc1cccnc1

AGN-NEW-891393a6-3
0.392

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O=C(Nc1cccnc1)c1cccc(Cl)c1

CHR-SOS-7098f804-12
0.391

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.386

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O=C(Nc1cccnc1)OC1CCCCCC1

JOH-IMS-62aeb97d-1
0.386

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O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.386

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.383

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O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.382

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O=C(Nc1cccnc1)Nc1nc(Cl)co1

DAR-DIA-842b4336-8
0.380

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.380

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N#Cc1cc(Cl)cc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-2
0.378

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C=CC(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-2
0.377

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CC(=O)C(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-3
0.377

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O=C(Nc1cccnc1)c1cc(Cl)ccc1Oc1ccccc1

CHR-SOS-7098f804-16
0.375

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O=C(NCc1cc(Cl)cs1)Nc1cccnc1

MAK-UNK-d1e89583-9
0.373

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O=C(Nc1cccnc1)c1cc(Cl)cc(-c2ccccc2)c1O

CHR-SOS-7098f804-13
0.372

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O=C(Nc1cccnc1)Nc1csc(Cl)c1

MAK-UNK-d1e89583-7
0.371

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.371

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O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(Cl)cc1

MAR-TRE-7f7bb9f0-74
0.370

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O=C(Nc1cccnc1)c1cc(Cl)ccc1-c1ccccc1

CHR-SOS-7098f804-14
0.364

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NS(=O)(=O)c1cccc(Oc2cc(Cl)cc(C(=O)Nc3cccnc3)c2)c1

CHR-SOS-7098f804-22
0.364

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NS(=O)(=O)c1ccc(Oc2cc(Cl)cc(C(=O)Nc3cccnc3)c2)cc1

CHR-SOS-7098f804-19
0.360

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CC(C)(C)c1cc(N)cc(NC(=O)Nc2cccnc2)c1

SAD-SAT-689b7d5a-3
0.360

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O=C(Nc1cccnc1)Nc1ccc(Cl)s1

DAR-DIA-842b4336-4
0.357

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.354

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O=C(Nc1cccnc1)Nc1ccsc1

DAR-DIA-842b4336-1
0.353

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O=C(Nc1cccnc1)Nc1ccncc1Cl

MAK-UNK-d1e89583-4
0.352

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COc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2cccnc2)cc1

MAR-TRE-7f7bb9f0-90
0.351

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O=C(Nc1cccnc1)c1cc(C(=O)Nc2cccnc2)cc([N+](=O)[O-])c1

KEI-TRE-d5e2018a-90
0.347

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O=C(Nc1cccnc1)Nc1ccsc1Cl

MAK-UNK-d1e89583-2
0.347

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O=C(NCc1ncccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-6
0.347

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CNCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-10
0.345

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COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Cl)cc2)cc1

KEI-TRE-d5e2018a-84
0.345

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NS(=O)(=O)c1cccc(Oc2ccc(Cl)cc2C(=O)Nc2cccnc2)c1

CHR-SOS-7098f804-17
0.344

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O=C(NC/C=C/Cl)Nc1cccnc1

MAK-UNK-d1e89583-1
0.343

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O=C(Cc1ccc(Cl)s1)Nc1cccnc1

DAR-DIA-842b4336-13
0.342

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CC(C)(C)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-21
0.342

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COC(C)(C)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-22
0.342

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O=C(NCc1cscc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-3
0.342

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C[C@@H](C(=O)Nc1cccnc1)N(c1ccc(Cl)cc1)S(C)(=O)=O

MAR-TRE-67513f76-32
0.342

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CC(C(=O)Nc1cccnc1)N(c1ccc(Cl)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-99
0.342

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O=C(NCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-15
0.338

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O=C(Nc1cccnc1)N(c1ccccc1)c1ccccc1

WIL-UNI-5578df48-2
0.338

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.338

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N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

ANN-UNI-26382800-3
0.338

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N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

JOH-UNK-14e6adc5-2
0.338

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Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-6
0.338

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NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2C(=O)Nc2cccnc2)cc1

CHR-SOS-7098f804-15
0.337

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Cc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-27
0.333

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CC(C)(C)OC(=O)N(C(=O)Nc1cccnc1)c1ccccc1

WIL-UNI-5578df48-4
0.333

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.333

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O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.333

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O=C(NCCc1ccccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-8
0.333

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N=C(Nc1cccnc1)Nc1csc(Cl)c1

ISA-SCH-8e98219b-4
0.333

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O=C(COCC(=O)N1CCN(c2cccc(Cl)c2)CC1)Nc1cccnc1

MAR-TRE-d0525fbf-84
0.330

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CS(=O)(=O)NCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-7
0.330

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O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)Nc1cccnc1

MAR-TRE-3e4e6814-65
0.329

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Cc1cc(OCC(=O)Nc2cccnc2)ccc1[N+](=O)[O-]

KEI-TRE-d5e2018a-14
0.329

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CC(C)(C)OC(=O)Cc1ccccc1NC(=O)Nc1cccnc1

SAD-SAT-689b7d5a-5
0.329

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CC(C)(C#N)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-19
0.329

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O=C(NCc1sccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-5
0.329

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CC1(C)CC(NC(=O)Nc2cccnc2)CC(C)(C)O1

SAD-SAT-689b7d5a-9
0.329

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O=C(Nc1cccnc1)N1CC[C@@H](Br)C1

JOH-IMS-62aeb97d-3
0.329

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CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.329

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CC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-67
0.329

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.329

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NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCCC2)c1

CHR-SOS-70e4c98a-4
0.326

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NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CC2)c1

CHR-SOS-70e4c98a-7
0.326

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COc1ccc(C2(C(=O)Nc3cccnc3)CCOCC2)cc1

MAR-TRE-b77b7921-85
0.325

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COc1cccc(C(C(=O)O)C(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-97
0.325

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O=C(CC1(Oc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-3
0.325

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CS(=O)(=O)Cc1ccc(C(=O)Nc2cccnc2)o1

ANT-DIA-3c79be55-4
0.325

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O=C(CC1(Oc2ccccc2)CC1)Nc1cccnc1

CHR-SOS-70e4c98a-6
0.325

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Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-7
0.324

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.324

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N#Cc1cncc(NC(=O)Nc2cccnc2)c1

CHR-SOS-363cfb78-1
0.324

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Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.324

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O=C(Nc1cccnc1)[C@@H](O)C1CCCCC1

MED-UNK-e6e8ef8a-7
0.324

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CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.324

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O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1

MAR-TRE-2fd8122f-27
0.324

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Cn1cc(NC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-2
0.324

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl

MAR-TRE-2fd8122f-85
0.322

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O=C(Nc1cccnc1)C1Cc2ccc(O)cc2CN1

MAR-TRE-2fd8122f-77
0.321

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CNCCC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-11
0.321

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N=C(N)CCN(C(=O)Nc1cccnc1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-2
0.321

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CC(C(=O)Nc1cccnc1)N(c1cccc(Cl)c1)S(C)(=O)=O

KEI-TRE-d5e2018a-19
0.321

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Discussion:

Contributor: Agnieszka K. Bronowska, Newcastle University - Fri, 20 Mar 2020 10:26:55 +0000