Molecule Details

RAL-THA-901e9a10-5 View Submission
COc1cc(CC(=O)Nc2cnccc2C)cc(OC2CC(=O)N2)c1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
COc1cc(CC(=O)Nc2cnccc2C)cc(OC2CC(=O)N2)c1
MW: 341.14
Fraction sp3: 0.28
HBA: 5
HBD: 2
Rotatable Bonds: 6
TPSA: 89.55
cLogP: 1.8
Covalent Warhead: ✗
Covalent Fragment: ✗

betalactam

b-lactam

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

RAL-THA-901e9a10-1
0.753

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

RAL-THA-901e9a10-6
0.744

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

RAL-THA-901e9a10-2
0.734

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

TRY-UNI-2eddb1ff-7
0.734

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

WIL-MOD-03b86a88-1
0.734

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

TRY-UNI-2eddb1ff-6
0.728

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

RAL-THA-901e9a10-3
0.728

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

RAL-THA-901e9a10-4
0.707

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

BRU-LEF-c49414a7-1
0.662

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

RAL-THA-901e9a10-7
0.662

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

MAT-POS-c9973a83-1
0.603

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

DAR-DIA-23e5a6a0-30
0.568

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

RAL-THA-901e9a10-8
0.557

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

DAR-DIA-23e5a6a0-24
0.556

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

DAR-DIA-23e5a6a0-26
0.549

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

DAR-DIA-23e5a6a0-22
0.538

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

DAR-DIA-23e5a6a0-28
0.526

View
COc1cccc(CC(=O)Nc2cnccc2C)c1

EDJ-MED-e58735b6-1
0.525

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

WIL-MOD-03b86a88-4
0.517

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

MAR-UCB-ad2ff052-2
0.495

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

MAR-UCB-ad2ff052-1
0.495

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

TRY-UNI-2eddb1ff-8
0.489

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

TRY-UNI-bbd40bb4-2
0.484

View
COc1ccc2cncc(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)c2c1

ALF-EVA-0b412456-2
0.475

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

WIL-MOD-03b86a88-2
0.472

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

ANN-UNI-98d2bf15-5
0.465

View
Cc1ccncc1NC(=O)Cc1cccc(C2CC2)c1

ALP-POS-95b75b4d-4
0.465

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

DAR-DIA-1d7f034a-1
0.462

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

MAR-UCB-ad2ff052-3
0.462

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

DAR-DIA-23e5a6a0-29
0.457

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

NAU-LAT-0543f7f2-5
0.457

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

NAU-LAT-0543f7f2-2
0.453

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

JAN-GHE-f4ca5a00-15
0.451

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Cc1ccc2c(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)cncc2c1

ALF-EVA-0b412456-3
0.451

View
CCc1ccc2c(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)cncc2c1

ALF-EVA-0b412456-4
0.451

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

TRY-UNI-bbd40bb4-6
0.451

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

MAT-POS-e501d84c-1
0.451

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

WIL-MOD-03b86a88-3
0.449

View
Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.449

View
Cc1ccc(CC(=O)Nc2cnccc2C)cc1

JAN-GHE-83b26c96-11
0.449

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2coc(C3CCCCC3)n2)c1

CHO-MSK-6e55470f-2
0.449

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

RAL-THA-6b94ceba-3
0.448

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

DAR-DIA-23e5a6a0-23
0.448

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

RAL-THA-6b94ceba-1
0.448

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

RAL-THA-6b94ceba-4
0.448

View
CC(=O)NCCOc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

NAU-LAT-0543f7f2-1
0.447

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

RAL-THA-6b94ceba-8
0.444

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

ALP-POS-3fc1724e-6
0.443

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ncn[nH]2)c1

RAL-THA-6b94ceba-2
0.443

View
CNC(=O)c1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-7
0.443

View
Cc1ccncc1NC(=O)Cc1ccc2[nH]ncc2c1

VLA-UCB-00f2c2b3-2
0.443

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2nnn[nH]2)c1

ENA-ENA-cf881d10-1
0.441

View
O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccccc12

ALP-POS-3b848b35-2
0.440

View
O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccccc12

MAT-POS-3b92565d-3
0.440

View
O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccccc12

EDJ-MED-7320d5d2-1
0.440

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

ALP-POS-3fc1724e-5
0.439

View
Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

TRY-UNI-2eddb1ff-2
0.439

View
Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

EDG-MED-0da5ad92-8
0.439

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CS(N)(=O)=O)c1

RAL-THA-6b94ceba-15
0.438

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

RAL-THA-6b94ceba-6
0.437

View
O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cncc2ccc(Cl)cc12

ALF-EVA-0b412456-1
0.436

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

RAL-THA-6b94ceba-11
0.435

View
Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.434

View
Cc1ccncc1NC(=O)Cc1cccc(I)c1

JAN-GHE-83b26c96-13
0.434

View
Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.434

View
Cc1ccncc1NC(=O)Cc1cccc(CO)c1

EDJ-MED-e58735b6-2
0.434

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

RAL-THA-6b94ceba-12
0.433

View
CNS(=O)(=O)c1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-14
0.433

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

WIL-MOD-03b86a88-5
0.433

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

DAR-DIA-23e5a6a0-25
0.433

View
COc1ccc2ccccc2c1COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

CHO-MSK-6e55470f-20
0.433

View
CNc1ccc2c(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)cncc2c1

ALF-EVA-0b412456-6
0.433

View
Cc1ccncc1NC(=O)Cc1ccsc1

MIH-UNI-6b9ca91a-1
0.432

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2CCCC2O)c1

MAT-POS-044491d2-1
0.432

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2CC2C(F)(F)F)c1

MAT-POS-044491d2-3
0.432

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CCC3(CCC3)N2)c1

DAR-DIA-23e5a6a0-21
0.430

View
Cc1ccncc1NC(=O)Cc1cccc(F)c1

ALP-POS-95b75b4d-1
0.429

View
Cc1ccncc1NC(=O)Cc1cccc(Br)c1

JAN-GHE-83b26c96-12
0.429

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NS(N)(=O)=O)c1

WIL-MOD-03b86a88-6
0.429

View
Cc1noc(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)n1

CHO-MSK-6e55470f-5
0.429

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

EDJ-MED-e58735b6-4
0.429

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cnc([C@H]3C[C@H]3C)o2)c1

CHO-MSK-6e55470f-9
0.427

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccc([C@H]3C[C@H]3C)o2)c1

CHO-MSK-6e55470f-8
0.427

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(S(N)(=O)=O)c1

RAL-THA-6b94ceba-13
0.427

View
Cc1ccncc1NC(=O)CCOC1CC1

MAT-POS-590ac91e-10
0.427

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

EDJ-MED-c9f55a56-1
0.427

View
COC(=O)c1ccc(-c2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)c(OC)c1

MAT-POS-f42f3716-3
0.424

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CC3(CC3)CN2)c1

DAR-DIA-23e5a6a0-27
0.424

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ncc[nH]2)c1

RAL-THA-6b94ceba-9
0.424

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2CCC(F)(F)C2O)c1

MAT-POS-044491d2-2
0.423

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

RAL-THA-6b94ceba-5
0.422

View
Cc1ccncc1NC(=O)Cc1ccc2[nH]ccc2c1

VLA-UCB-00f2c2b3-1
0.422

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2nnc(C3CCCCC3)o2)c1

CHO-MSK-6e55470f-7
0.422

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

DAR-DIA-0cde14eb-79
0.420

View
Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2

BAR-COM-0f94fc3d-28
0.419

View
NCc1ccc2cncc(NC(=O)Cc3cc(Cl)cc(OC4CC(=O)N4)c3)c2c1

ALF-EVA-0b412456-5
0.419

View
Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.419

View
Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(F)CC2)c1

DAR-DIA-0cde14eb-18
0.418

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(C3CC3(F)F)cc2)c1

MAT-POS-f42f3716-1
0.418

View
CNS(=O)(=O)Cc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-16
0.418

View

Discussion:

Contributor: Ralph Robinson, Thames Pharma Partners - Thu, 23 Jul 2020 20:15:33 +0000