Molecule Details

BRU-LEF-c49414a7-1 View Submission
Cc1ccncc1NC(=O)Cc1cccc(OC2CC(=O)N2)c1
Molecular Properties
SMILES:
Cc1ccncc1NC(=O)Cc1cccc(OC2CC(=O)N2)c1
MW: 311.13
Fraction sp3: 0.24
HBA: 4
HBD: 2
Rotatable Bonds: 5
TPSA: 80.32
cLogP: 1.8
Covalent Warhead: ✗
Covalent Fragment: ✗
Order Status
Ordered: 2020-06-03
Synthesis Location: enamine
Shipped: 2020-06-24

betalactam

b-lactam

CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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Cc1ccncc1NC(=O)Cc1cccc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-7
1.000

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Cc1cc(CC(=O)Nc2cnccc2C)cc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-1
0.692

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COc1cc(CC(=O)Nc2cnccc2C)cc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-5
0.662

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CCc1cc(CC(=O)Nc2cnccc2C)cc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-6
0.662

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1

TRY-UNI-2eddb1ff-7
0.654

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Cc1ccncc1NC(=O)Cc1cc(F)cc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-2
0.654

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1

WIL-MOD-03b86a88-1
0.654

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COc1cccc(CC(=O)Nc2cnccc2C)c1

EDJ-MED-e58735b6-1
0.653

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Cc1ccncc1NC(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1

TRY-UNI-2eddb1ff-6
0.631

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Cc1ccncc1NC(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-3
0.631

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C#Cc1cc(CC(=O)Nc2cnccc2C)cc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-4
0.631

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Cc1ccncc1NC(=O)Cc1cccc(OC(F)(F)F)c1

ANN-UNI-98d2bf15-5
0.618

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Cc1ccncc1NC(=O)Cc1ccc(Cl)c(OC2CC(=O)N2)c1

RAL-THA-901e9a10-8
0.614

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Cc1ccncc1NC(=O)Cc1cccc(C2CC2)c1

ALP-POS-95b75b4d-4
0.597

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Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.589

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Cc1ccncc1NC(=O)Cc1cccc(I)c1

JAN-GHE-83b26c96-13
0.568

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.568

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Cc1ccncc1NC(=O)Cc1cccc(CO)c1

EDJ-MED-e58735b6-2
0.568

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Cc1ccncc1NC(=O)Cc1cccc(F)c1

ALP-POS-95b75b4d-1
0.560

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Cc1ccncc1NC(=O)Cc1cccc(Br)c1

JAN-GHE-83b26c96-12
0.560

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Cc1ccncc1NC(=O)Cc1cccc(C(C)(F)F)c1

DAR-DIA-0cde14eb-79
0.544

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Cc1ccncc1NC(=O)Cc1cccc(C(N)=O)c1

ANN-UNI-98d2bf15-2
0.538

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Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

JAN-GHE-83b26c96-14
0.538

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Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

ALP-POS-95b75b4d-3
0.538

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Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

DAR-DIA-0cde14eb-76
0.538

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Cc1ccncc1NC(=O)Cc1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-1
0.537

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C=CC(=O)N(C(=O)Cc1cccc(OC2CC(=O)N2)c1)c1cnccc1C

TRY-UNI-69298daf-1
0.533

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Cc1ccncc1NC(=O)Cc1cccc(C#N)c1

TRY-UNI-714a760b-20
0.532

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Cc1ccncc1NC(=O)Cc1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-2
0.531

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Cc1ccncc1NC(=O)Cc1cccc(-c2cn[nH]c2)c1

EDJ-MED-e58735b6-4
0.530

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Cc1ccncc1NC(=O)Cc1cccc([S+](C)[O-])c1

DAR-DIA-0cde14eb-78
0.525

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Cc1ccncc1NC(=O)Cc1cccc(S(N)(=O)=O)c1

EDJ-MED-e58735b6-3
0.525

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Cc1ccncc1NC(=O)Cc1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-3
0.524

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Cc1ccncc1NC(=O)Cc1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-4
0.524

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC3(CC3)N2)c1

DAR-DIA-23e5a6a0-30
0.517

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Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.507

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CCC(F)(F)c1cccc(CC(=O)Nc2cnccc2C)c1

DAR-DIA-0cde14eb-77
0.506

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Cc1ccncc1NC(=O)Cc1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-14
0.506

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC3(CCC3)N2)c1

DAR-DIA-23e5a6a0-24
0.505

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Cc1ccncc1NC(=O)Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-1
0.500

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Cc1ccncc1NC(=O)Cc1ccc2[nH]ncc2c1

VLA-UCB-00f2c2b3-2
0.494

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O=C(Cc1cccnc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-1
0.494

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CCC3(CCC3)N2)c1

DAR-DIA-23e5a6a0-22
0.489

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

MAT-POS-c9973a83-1
0.488

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC3(COC3)N2)c1

DAR-DIA-23e5a6a0-26
0.484

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Cc1ccncc1NC(=O)Nc1ccc(OC2CC(=O)N2)s1

TRY-UNI-bbd40bb4-6
0.483

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Cc1ccncc1NC(=O)N(C)c1cc(Cl)cc(OC2CC(=O)N2)c1

MAR-UCB-ad2ff052-1
0.478

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O=C(Cc1cncnc1)Nc1cccc(OC2CC(=O)N2)c1

BAR-COM-4e090d3a-39
0.476

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Cc1ccncc1NC(=O)C(C)c1cc(Cl)cc(OC2CC(=O)N2)c1

TRY-UNI-2eddb1ff-8
0.473

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C=CC(=O)N(C(=O)Cc1cccc(OC2CC(=O)N2)c1)c1cncnc1

TRY-UNI-69298daf-3
0.472

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Cc1ccncc1NC(=O)Cc1ccc2[nH]ccc2c1

VLA-UCB-00f2c2b3-1
0.471

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2COC2)c1

WIL-MOD-03b86a88-4
0.467

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Cc1ccc(CC(=O)Nc2cnccc2C)cc1

JAN-GHE-83b26c96-11
0.467

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC3(CC3)CN2)c1

DAR-DIA-23e5a6a0-28
0.464

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CCN(C(=O)Nc1cnccc1C)c1cc(Cl)cc(OC2CC(=O)N2)c1

MAR-UCB-ad2ff052-2
0.463

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Cc1ccncc1NC(=O)CCOC1CC1

MAT-POS-590ac91e-10
0.462

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C=CC(=O)N(C(=O)Cc1cccc(OC2CC(=O)N2)c1)c1cccnc1

TRY-UNI-69298daf-5
0.462

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O=C(Cc1ccccc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-6
0.458

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Cc1ccncc1NC(=O)C(CCc1ccccc1)c1cc(Cl)cc(OC2CC(=O)N2)c1

ALP-POS-3fc1724e-6
0.456

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

TRY-UNI-2eddb1ff-2
0.456

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

EDG-MED-0da5ad92-8
0.456

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Cc1ccncc1NC(=O)Cc1ccsc1

MIH-UNI-6b9ca91a-1
0.449

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Cc1ccncc1NC(=O)Cc1ccc2nc[nH]c2c1

GAB-REV-70cc3ca5-18
0.448

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Cc1ccncc1NC(=O)Cc1cncc(C#N)c1

TRY-UNI-2eddb1ff-1
0.446

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CCC(=O)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-11
0.443

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Cc1cc(CC(=O)Nc2cnccc2C)[nH]n1

EDJ-MED-c9f55a56-1
0.443

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CC3(CC3)N2)c1

DAR-DIA-23e5a6a0-29
0.441

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C2COC2)c1

WIL-MOD-03b86a88-2
0.438

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Cc1ccncc1CC(=O)Nc1cc(C#N)cc(OC2CC(=O)N2)c1

TRY-UNI-bbd40bb4-2
0.436

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CCCCC(C(=O)Nc1cnccc1C)c1cc(Cl)cc(OC2CC(=O)N2)c1

JAN-GHE-f4ca5a00-15
0.436

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC23CC(C2)C3)c1

MAT-POS-e501d84c-1
0.433

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2cnc[nH]2)c1

RAL-THA-6b94ceba-11
0.433

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Cc1ccncc1NC(=O)Cc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-20
0.432

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C(C)C(N)=O)c1

WIL-MOD-03b86a88-3
0.432

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CC3(CCC3)N2)c1

DAR-DIA-23e5a6a0-23
0.432

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Cc1ccncc1NC(=O)Cc1cnn(C2(C)CC2)c1

DAR-DIA-0cde14eb-61
0.430

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Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.429

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COC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-8
0.427

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Cc1ccncc1NC(=O)CC1CC2(CC2)C1

MAT-POS-590ac91e-24
0.425

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCS(N)(=O)=O)c1

NAU-LAT-0543f7f2-5
0.424

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Cc1ccncc1NC(=O)CCc1cccc(F)c1

BEN-DND-93268d01-6
0.424

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Cc1ccncc1NC(=O)CCCBr

ALE-HEI-f28a35b5-12
0.421

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCCNS(C)(=O)=O)c1

NAU-LAT-0543f7f2-2
0.421

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CNc1cccc(CC(=O)Nc2cnccc2C2CC2)c1

ALP-POS-95b75b4d-10
0.420

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CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-5
0.420

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Cc1ccncc1NC(=O)Cc1ccccc1N

JOH-UNI-abfda500-6
0.420

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Cc1ccncc1NC(=O)Cc1ccccc1N

ANN-UNI-98d2bf15-1
0.420

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Cc1ccncc1NC(=O)N(CCC1CCCCC1)c1cc(Cl)cc(OC2CC(=O)N2)c1

MAR-UCB-ad2ff052-3
0.419

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Cc1ccncc1NC(=O)N(CCC1CCCCC1)c1cc(Cl)cc(OC2CC(=O)N2)c1

DAR-DIA-1d7f034a-1
0.419

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

ALP-POS-95b75b4d-5
0.419

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C(N)=O)c1

RAL-THA-6b94ceba-6
0.419

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

MAT-POS-bb423b95-4
0.419

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Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.418

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ncc[nH]2)c1

RAL-THA-6b94ceba-1
0.417

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cnc[nH]2)c1

RAL-THA-6b94ceba-3
0.417

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccn[nH]2)c1

RAL-THA-6b94ceba-4
0.417

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.417

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CC3(COC3)N2)c1

DAR-DIA-23e5a6a0-25
0.417

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CNS(C)(=O)=O)c1

RAL-THA-6b94ceba-12
0.416

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NS(C)(=O)=O)c1

WIL-MOD-03b86a88-5
0.416

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Discussion:

Contributor: Bruce a Lefker, Lefker Biopharmaconsulting LLC - Wed, 13 May 2020 14:35:56 +0000