Molecule Details

DAR-DIA-6a49afbe-10 View Submission
O=C(Cc1cncc2ccccc12)NC1CCNc2ccc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Cc1cncc2ccccc12)NC1CCNc2ccc(Cl)cc21
MW: 351.11
Fraction sp3: 0.2
HBA: 3
HBD: 2
Rotatable Bonds: 3
TPSA: 54.02
cLogP: 4.1
Covalent Warhead: ✗
Covalent Fragment: ✗

CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)nc1

MAT-POS-6c284e65-1

View

O=C(Cc1cncc2ccccc12)NC1CNCc2ccc(Cl)cc21

DAR-DIA-6a49afbe-11
0.570

View
O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1F

DAR-DIA-6a49afbe-8
0.473

View
O=C(Cc1cncc2ccccc12)NCc1cccc(Cl)c1

DAR-DIA-6a49afbe-1
0.472

View
O=C(Nc1cncc2ccccc12)[C@H]1CCNc2ccc(Cl)cc21

EDJ-MED-92e193ae-2
0.465

View
O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

MIC-UNK-91acba05-5
0.465

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2ccc(Cl)cc21

EDJ-MED-92e193ae-1
0.465

View
O=C(Nc1cncc2ccccc12)C1CCNc2ccc(Cl)cc21

ALP-POS-477dc5b7-2
0.465

View
O=C(Cc1cncc2ccccc12)NCc1cc(Cl)ccc1Cl

DAR-DIA-6a49afbe-7
0.457

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

ERI-UCB-ce40166b-5
0.452

View
O=C(Cc1cncc2ccccc12)Nc1cccc(Cl)c1

PET-UNK-8922bd3c-1
0.451

View
C=CC(=O)N(C(=O)C1CCNc2ccc(Cl)cc21)c1cncc2ccccc12

MAT-POS-e69ad64a-1
0.448

View
O=C(Cc1cncc2ccccc12)NCc1ccc(Cl)c(Cl)c1

DAR-DIA-6a49afbe-9
0.444

View
O=C(Cc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-1
0.436

View
CNc1cc(Cl)cc(CNC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-6a49afbe-2
0.427

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

ERI-UCB-ce40166b-6
0.426

View
O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(Oc2cccnc2)c1

ERI-UCB-ce40166b-8
0.417

View
O=C(Cc1cncc2ccccc12)Nc1ccccc1

DAR-DIA-23aa0b97-20
0.414

View
O=C(Cc1cncc2ccccc12)Nc1ccc(Cl)s1

NAU-LAT-2fed8305-8
0.413

View
O=C(Nc1cncc2ccccc12)[C@@H]1CNc2ccc(Cl)cc21

MAR-UCB-6ab2ec87-1
0.406

View
CC(C)(C)Nc1cc(Cl)cc(CNC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-6a49afbe-12
0.406

View
O=C(Cc1cncc2ccccc12)Nc1cccc(OC2CC(=O)N2)c1

ERI-UCB-ce40166b-1
0.404

View
CN1CCN(C(=O)Cc2cncc3ccccc23)CC1

MIC-UNK-a28eba03-2
0.400

View
COC(=O)/C=C/C(=O)N(C(=O)C1CNc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-b4e9dd8d-5
0.398

View
COC(=O)/C=C/C(=O)N(C(=O)[C@@H]1CNc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-b4e9dd8d-2
0.398

View
COC(=O)/C=C/C(=O)N(C(=O)[C@H]1CNc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-b4e9dd8d-4
0.398

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

ERI-UCB-ce40166b-9
0.394

View
[O-][S+](Cc1cncc2ccccc12)C1CCNc2cc(Cl)c(Cl)cc21

MIC-UNK-5b1ead09-5
0.394

View
N#Cc1cccc(NC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-23aa0b97-19
0.392

View
CC1(C)CCN(C(=O)Cc2cncc3ccccc23)CC1

MIC-UNK-a28eba03-4
0.391

View
O=C(Cc1cncc2ccccc12)Nc1cccc(Oc2cccnc2)c1

ERI-UCB-ce40166b-4
0.388

View
CC(=O)N1CCC(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)CC1

DAR-DIA-6a49afbe-4
0.383

View
Cc1nnc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)s1

ALP-POS-b3306dea-1
0.380

View
O=C(NC1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

ALF-EVA-a24cc7ce-6
0.377

View
O=C(Cc1cncc2ccccc12)Nc1cccc(OC2CCC(=O)N2)c1

ERI-UCB-ce40166b-2
0.376

View
N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(Oc2cccnc2)c1

ERI-UCB-ce40166b-12
0.376

View
O=C(Cc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1

MAT-POS-173a45da-1
0.374

View
N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(OC2CCC(=O)N2)c1

ERI-UCB-ce40166b-10
0.372

View
O=C(Cc1cncc2ccccc12)N1CCOc2ccc(Cl)cc21

JOH-UNI-ea1df7a8-1
0.371

View
O=C(Cc1cncc2ccccc12)Nc1cc(Cl)cc(Oc2cccc(=O)[nH]2)c1

ERI-UCB-ce40166b-7
0.369

View
O=C(Nc1cncc2ccc(C(O)CO)cc12)[C@@H]1CCNc2ccc(Cl)cc21

BEN-DND-d1eb1f41-3
0.368

View
CNc1cc(Cl)cc(CN(C(=O)Cc2cncc3ccccc23)C2CCN(C(C)=O)CC2)c1

DAR-DIA-6a49afbe-3
0.366

View
C[C@H]1Nc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

MAR-UCB-6ab2ec87-2
0.365

View
O=C(Nc1cncc2ccccc12)C1CS(=O)(=O)Nc2ccc(Cl)cc21

ROB-UNI-322e8f70-2
0.364

View
O=C(COc1cccc(Cl)c1)NCc1cncc2ccccc12

NAU-LAT-a5c7d7cb-8
0.363

View
CN(C)c1ccc(N(C(=O)Cc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-6
0.362

View
O=C1Nc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)N1

ROB-UNI-322e8f70-1
0.362

View
CC(=O)Nc1ccc(N(C(=O)Cc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-3
0.361

View
O=C1NC(=O)C(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-70d163b2-2
0.358

View
O=C1Nc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)O1

VLA-UNK-f49ebb87-1
0.358

View
CN1CCN(C(=O)Cc2cncc3ccccc23)CC1(C)C

MIC-UNK-a28eba03-1
0.357

View
CC(C)(O)c1ccc2cncc(NC(=O)C3CCNc4ccc(Cl)cc43)c2c1

MAT-POS-86c60949-2
0.357

View
COc1cccc(Oc2cc(Cl)cc(NC(=O)Cc3cncc4ccccc34)c2)n1

MAT-POS-6344a35d-1
0.357

View
CC(C)(O)c1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c2c1

BEN-DND-d1eb1f41-10
0.357

View
O=C1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1

MAT-POS-43c25e9b-1
0.355

View
O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1

EDJ-MED-a6bd50ad-1
0.355

View
O=C1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1

MAT-POS-43c25e9b-2
0.355

View
O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2N1

MIC-UNK-45817b9b-1
0.355

View
O=C(NCC1(C(=O)Nc2cncc3ccccc23)CCNc2ccc(Cl)cc21)C1CC1

DAR-DIA-ecdbc7dd-17
0.353

View
N#CNC(=O)CN1CC(C(=O)N(C#N)c2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-f860268d-6
0.353

View
N#CNC(=O)CN1C[C@@H](C(=O)N(C#N)c2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-f860268d-3
0.353

View
NCC1(C(=O)Nc2cncc3ccccc23)CCNc2ccc(Cl)cc21

DAR-DIA-ecdbc7dd-15
0.351

View
O=C(Nc1cncc2ccccc12)C1CCNc2cc(F)c(Cl)cc21

ALP-POS-fe871b40-10
0.349

View
O=C(Nc1cncc2ccccc12)C1CCNc2cc(F)c(Cl)cc21

ALP-UNI-ba800595-2
0.349

View
Cn1ccc2cncc(NC(=O)[C@@H]3CCNc4ccc(Cl)cc43)c21

PET-UNK-e274cad4-9
0.349

View
O=C(Cc1cncc2ccccc12)N(Cc1ccsc1)c1cccc(Cl)c1

NAU-LAT-a5c7d7cb-4
0.349

View
CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)cc1

ALP-POS-75715966-2
0.349

View
O=C1CC(CN(Cc2cccc(Cl)c2Cl)C(=O)Cc2cncc3ccccc23)CCN1

JUL-TUD-06b2044f-53
0.347

View
CC1(C)CCCN(C(=O)Cc2cncc3ccccc23)C1

MIC-UNK-a28eba03-3
0.347

View
CC1(C(=O)Nc2cncc3ccccc23)CNc2ccc(Cl)cc21

EDJ-MED-2f867453-1
0.346

View
O=C(Nc1cncc2ccccc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-f9802937-9
0.346

View
O=C(Nc1cncc2ccccc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-3735e77e-4
0.346

View
O=C(Nc1cncc2ccccc12)[C@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-78e1d523-6
0.346

View
O=C(Nc1cncc2ccccc12)C1CCNc2c(Cl)cc(Cl)cc21

ALP-UNI-ba800595-1
0.346

View
O=C(Cc1cc(Cl)cc(CC2CCN2)c1)Nc1cncc2ccccc12

PET-UNK-c5865d42-1
0.346

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-78e1d523-5
0.346

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(Cl)c(Cl)cc21

MAT-POS-f9802937-8
0.346

View
O=C(Nc1cncc2ccccc12)C1CCCc2ccc(Cl)cc21

ALP-POS-477dc5b7-1
0.346

View
O=C(Nc1cncc2ccccc12)C1CCCc2ccc(Cl)cc21

MIC-UNK-91acba05-4
0.346

View
O=C(Nc1cncc2ccccc12)N1CCNc2ccc(Cl)cc21

BEN-DND-f2e727cd-2
0.346

View
O=C(Cc1cncc2ccccc12)Nc1cccc(Oc2cccc(=O)[nH]2)c1

ERI-UCB-ce40166b-3
0.345

View
Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-27
0.343

View
O=C(Nc1cncc2cnoc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-b1ef24dc-9
0.343

View
CC1CN(C(=O)Cc2cncc3ccccc23)Cc2ccc(Cl)c(Cl)c21

JUL-TUD-06b2044f-52
0.343

View
O=C(Nc1cncc2ccccc12)C1NS(=O)(=O)Nc2ccc(Cl)cc21

LUO-POS-ba0d8665-1
0.343

View
CN(C)c1ccc(N(C(=O)Cc2cncc3ccccc23)C2CCCCN2)cc1

MAK-UNK-b7886382-5
0.343

View
N#Cc1cc(Cl)cc2c1NCCC2C(=O)Nc1cncc2ccccc12

ALP-POS-fe871b40-2
0.342

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCNc2cc(C3CC3)c(Cl)cc21

ALF-EVA-82cf4849-2
0.342

View
O=C1NCC2(C(=O)Nc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

YVE-CNR-7d92d73e-1
0.342

View
O=C1CC(=O)C(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-70d163b2-3
0.340

View
C[S+]([O-])N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-12
0.339

View
O=C(Nc1cncc2cnsc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-b1ef24dc-10
0.339

View
CNc1cc2c(cc1Cl)[C@H](C(=O)Nc1cncc3ccccc13)CCN2

ALF-EVA-82cf4849-1
0.339

View
O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1b92fa34-1
0.339

View
O=C(Nc1cncc2ccccc12)C1CCCNc2cc(Cl)c(Cl)cc21

ALF-EVA-b701bd13-5
0.339

View
O=C1N(c2cncc3ccccc23)CCC12CCNc1ccc(Cl)cc12

DAR-DIA-6be260fc-5
0.339

View
N[S+]([O-])N1CCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

DAR-DIA-0f2f46c9-11
0.339

View
CN1CCN(C(=O)Cc2cncc3ccccc23)CC1COc1cccnc1

MIC-UNK-460e637d-3
0.339

View
O=C(Cc1cncc2ccccc12)N(CCN1CCOCC1)Cc1cccc(Cl)c1

DAR-DIA-6a49afbe-5
0.339

View
CC(=O)Nc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)cn1

MAT-POS-6c284e65-2
0.339

View
CC(=O)Nc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)cn1

ALP-POS-c3a96089-4
0.339

View

Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Thu, 10 Jun 2021 21:42:02 +0000