Molecule Details

O=C(Cn1nnc2ccccc21)Nc1cc(Cl)cc(OC2CC(=O)N2)c1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Cn1nnc2ccccc21)Nc1cc(Cl)cc(OC2CC(=O)N2)c1
MW: 371.08
Fraction sp3: 0.18
HBA: 6
HBD: 2
Rotatable Bonds: 5
TPSA: 98.14
cLogP: 1.95
Covalent Warhead:
Covalent Fragment:

betalactam

b-lactam

O=C(Nc1cccnc1)N(CCC1CCCCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-12

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

TRY-UNI-2eddb1ff-7

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

RAL-MED-2de63afb-1

View
O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1

ALP-POS-c59291d4-3

View
CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-c59291d4-2

View
CNc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-c59291d4-4

View
CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-d2866bdf-1

View
O=C(Cc1cncnc1)Nc1cc(F)cc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-14

View

COc1cc(Cl)cc(NC(=O)Cn2nnc3ccccc32)c1

MAT-POS-06036648-9
0.690

View
O=C1CC(Oc2cc(Cl)cc(N(C(=O)Cn3nnc4ccccc43)c3ccccc3)c2)N1

DAR-DIA-667e571f-4
0.574

View
CCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC3CC(=O)N3)c2)cc1

DAR-DIA-667e571f-5
0.573

View
CNc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC3CC(=O)N3)c2)cc1

DAR-DIA-667e571f-3
0.566

View
O=C1CC(Oc2cc(Cl)cc(N(C(=O)Cn3nnc4ccccc43)c3ccc(NC(=O)C4CC4)cc3)c2)N1

DAR-DIA-667e571f-6
0.550

View
CN(C)c1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC3CC(=O)N3)c2)cc1

DAR-DIA-667e571f-2
0.547

View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-3b92565d-14
0.540

View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-bfb445d4-1
0.540

View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-12
0.540

View
O=C1CC(Oc2cc(Cl)cc(N(CCC3CCCCC3)C(=O)Cn3nnc4ccccc43)c2)N1

DAR-DIA-667e571f-7
0.537

View
O=C1CC(Oc2cc(Cl)cc(-c3ccc4c(c3)N(Cn3nnc5ccccc53)C(=O)C4=O)c2)N1

DAR-DIA-53551c05-13
0.473

View
O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(OC2CC(=O)N2)c1

ERI-UCB-ce40166b-5
0.467

View
N#Cc1cncc(NC(=O)Cn2nnc3ccccc32)c1

BEN-DND-61647d40-2
0.454

View
O=C1CC(Oc2cc(Cl)cc(CC(=O)Nn3cnc4ccccc43)c2)N1

MAT-POS-3b92565d-12
0.430

View
O=C1CC(Oc2cc(Cl)cc(CC(=O)Nn3cnc4ccccc43)c2)N1

MAT-POS-c478e61b-1
0.430

View
O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1nc2ccccc2[nH]1

ALP-POS-a30bcdb4-1
0.425

View
O=C(Cn1nnc2ccccc21)NCc1cccc(Cl)c1

MAT-POS-3b92565d-13
0.412

View
O=C(Cn1nnc2ccccc21)NCc1cccs1

MAR-LAB-ca4662a6-8
0.411

View
CCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC)c2)cc1

MAT-POS-06036648-4
0.404

View
O=C1CC(Oc2cc(Cl)cc(CC(=O)Nn3cnc4ccccc4c3=O)c2)N1

JAN-GHE-74b8b0cb-1
0.400

View
CNc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC)c2)cc1

MAT-POS-06036648-6
0.391

View
O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(OC2CCC(=O)N2)c1

ERI-UCB-ce40166b-6
0.389

View
COc1cc(Cl)cc(N(C(=O)Cn2nnc3ccccc32)c2ccc(N(C)C)cc2)c1

MAT-POS-06036648-2
0.373

View
CC1CCN(C(=O)Cn2nnc3ccccc32)CC1

ANT-DIA-62e4526e-1
0.372

View
CCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-3
0.366

View
CCCC(C(=O)Nn1cnc2ccccc2c1=O)c1cc(Cl)cc(OC2CC(=O)N2)c1

JAN-GHE-74b8b0cb-2
0.364

View
O=C1CC(Oc2cc(Cl)cc(C(CCc3ccccc3)C(=O)Nc3nc4ccccc4[nH]3)c2)N1

ALP-POS-a30bcdb4-2
0.364

View
O=C(Cn1nnc2ccccc21)N(CCC1CCCCC1)c1cccc(Cl)c1

VLA-UCB-34f3ed0c-2
0.364

View
O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cc[nH]c(=O)c1

BEN-DND-b89db3f2-3
0.362

View
O=C(Cn1nnc2ccccc21)[C@@H]1CCOc2ccc(Cl)cc21

VLA-UCB-50c39ae8-5
0.361

View
O=C(Cn1nnc2ccccc21)[C@H]1CCOc2ccc(Cl)cc21

VLA-UCB-05e51b3f-8
0.361

View
COc1cc(OC)cc(Oc2ccc(CNC(=O)Cn3nnc4ccccc43)cc2)c1

AAR-POS-8a4e0f60-6
0.361

View
O=C(Cn1nnc2ccccc21)c1ccc(OC(F)(F)F)cc1

ANT-OPE-45835252-1
0.361

View
COc1cc(OC)cc(Oc2cccc(CNC(=O)Cn3nnc4ccccc43)c2)c1

MAT-POS-c79fcd02-1
0.360

View
CCC(=O)Nc1ccc(N(C)C(=O)Cn2nnc3ccccc32)cc1

EDJ-MED-06d94977-1
0.359

View
O=C1CC(Oc2cc(Cl)cc(C(CCc3ccccc3)C(=O)Nn3cnc4ccccc43)c2)N1

MAT-POS-c478e61b-2
0.358

View
O=C(Cn1nnc2ccccc21)NCc1ccc(Oc2cccnc2)c(F)c1

AAR-POS-8a4e0f60-10
0.357

View
O=C(Cc1cncnc1)Nc1cc(F)cc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-14
0.356

View
CCOCC(=O)NCc1ccc(CNC(=O)Cn2nnc3ccccc32)cc1

AAR-POS-8a4e0f60-4
0.356

View
CN(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc21

EDJ-MED-06d94977-2
0.353

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

TRY-UNI-2eddb1ff-7
0.352

View
CNc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-5
0.352

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

WIL-MOD-03b86a88-1
0.352

View
CCC(C)N(C)C(=O)Cn1nnc2ccccc21

MAR-LAB-ca4662a6-7
0.351

View
N#Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1

TRY-UNI-bbd40bb4-1
0.350

View
O=C(Cc1cc(Cl)cc(OC2CC(=O)N2)c1)Nc1cc(=O)[nH]c2ccccc12

MAT-POS-3b92565d-6
0.345

View
Cn1cc(NC(=O)Cc2cc(Cl)cc(OC3CC(=O)N3)c2)c2ccccc2c1=O

MAT-POS-3b92565d-9
0.345

View
Cc1ncc2ccccc2c1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1

RAL-THA-065e0743-2
0.342

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

ALP-POS-3b848b35-2
0.342

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

MAT-POS-3b92565d-3
0.342

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

EDJ-MED-7320d5d2-1
0.342

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

RAL-MED-2de63afb-11
0.340

View
Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-2
0.340

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

TRY-UNI-bbd40bb4-2
0.336

View
COc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-2
0.336

View
N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(OC2CC(=O)N2)c1

ERI-UCB-ce40166b-9
0.336

View
CC(=O)N1CCN(CC(=O)Cn2nnc3ccccc32)CC1

NAU-LAT-3f5f3993-4
0.333

View
CN(C)c1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-1
0.333

View
O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(Cl)cc1

PET-UNK-b75fdf9f-1
0.333

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

MAR-UCB-ad2ff052-1
0.333

View
COc1ccccc1C(CNC(=O)Cn1nnc2ccccc21)NC(=O)CNc1nccs1

AAR-POS-8a4e0f60-5
0.333

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

BAR-COM-4e090d3a-39
0.333

View
CCC(=O)Nc1ccc(N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-bad7201a-14
0.330

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

RAL-MED-2de63afb-6
0.330

View
O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1

ALP-POS-c59291d4-3
0.328

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

TRY-UNI-2eddb1ff-8
0.327

View
Cc1cc(NC(=O)N(CCC2CCCCC2)c2cccc(Cl)c2)cc(OC2CC(=O)N2)c1

RAY-UNI-5365d7e5-1
0.325

View
CCC(=O)Nc1ccc(C(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

RAL-THA-4a5dabff-6
0.325

View
CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-c59291d4-2
0.325

View
CCC(=O)Nc1ccc(N(Cc2cscn2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-87c86d55-2
0.325

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

MAR-UCB-ad2ff052-2
0.325

View
O=C1CC(Oc2cc(Cl)cc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1

ALP-POS-3fc1724e-2
0.322

View
O=C1CC(Oc2cc(Cl)cc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1

ERI-UCB-ce40166b-17
0.322

View
CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-6d04362c-2
0.321

View
CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-bad7201a-15
0.321

View
CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-3
0.321

View
Cc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-1
0.321

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

RAL-MED-2de63afb-1
0.320

View
O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1

CHO-MSK-00c5269a-4
0.319

View
O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCCCC2)cc1

CHO-MSK-00c5269a-5
0.319

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

ALP-POS-3fc1724e-6
0.317

View
CNC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ROB-IMP-e811baff-1
0.316

View
CC(C)NCCN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21

RUT-UNI-630c5802-22
0.316

View
CN(C)c1ccc(N(Cc2ccn[nH]2)C(=O)Cn2nnc3ccccc32)cc1

PET-UNK-1901c25b-3
0.315

View
CN(C)c1ccc(N(Cc2ccn[nH]2)C(=O)Cn2nnc3ccccc32)cc1

PET-UNK-7374c256-2
0.315

View
O=C(Cn1nnc2ccccc21)C(Cc1ccsc1)c1ccccc1

RAL-THA-4a5dabff-4
0.315

View
O=C(Cn1nnc2ccccc21)N(CC1CCOC1)c1ccc(C2CCNCC2)cc1

ALP-POS-c0c213c9-13
0.314

View
CCN(Cc1cccc(-c2ccncc2)c1)C(=O)Cn1nnc2ccccc21

AAR-POS-8a4e0f60-1
0.313

View
O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccccc1Br

PET-UNK-b75fdf9f-2
0.312

View
COC(C)CN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21

RUT-UNI-630c5802-19
0.312

View
C=CC(=O)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-9
0.312

View
CNc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-c59291d4-4
0.310

View
CCC(=O)Nc1ccc(C(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cn1

RAL-THA-4a5dabff-7
0.308

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

JAN-GHE-f4ca5a00-15
0.308

View
CN(Cc1ccc(OCc2cccs2)cc1)C(=O)Cn1nnc2ccccc21

AAR-POS-8a4e0f60-8
0.308

View
CC(C)(C)NC(=O)C(c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1

MAR-LAB-ff9967db-30
0.308

View
COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1

MAR-LAB-ff9967db-27
0.307

View
COc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-bad7201a-5
0.307

View
CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCC2)c2ccc(C)o2)cc1

MAR-LAB-ff9967db-4
0.306

View
O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccccc1

RAL-THA-4a5dabff-1
0.306

View

Discussion: