Molecule Details

DAR-DIA-0587064e-9 View Submission
O=C(Cc1cc(Cl)c(F)c(OCc2ccc(F)cc2Cl)c1)Nc1cncc2ccccc12
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Cc1cc(Cl)c(F)c(OCc2ccc(F)cc2Cl)c1)Nc1cncc2ccccc12
MW: 472.06
Fraction sp3: 0.08
HBA: 3
HBD: 1
Rotatable Bonds: 6
TPSA: 51.22
cLogP: 6.58
Covalent Warhead: ✗
Covalent Fragment: ✗

high halogen content (>3)

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

EDJ-MED-92e193ae-1

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15

View

O=C(Cc1cc(Cl)cc(OCc2ccc(F)cc2Cl)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-8
0.699

View
O=C(Cc1cc(Cl)c(F)c(Cl)c1)Nc1cncc2ccccc12

VLA-UNK-b9c208fe-2
0.631

View
O=C(Cc1cc(F)c(F)c(Cl)c1)Nc1cncc2ccccc12

VLA-UNK-9a7dc93f-1
0.602

View
N#Cc1cc(CC(=O)Nc2cncc3ccccc23)cc(Cl)c1F

VLA-UNK-b9c208fe-1
0.564

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

RAL-THA-2d450e86-14
0.556

View
O=C(Cc1cc(F)cc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-16
0.540

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

MAT-POS-fce787c2-2
0.540

View
O=C(Cc1ccc(F)c(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-6
0.538

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(OCc3ccc(F)cc3Cl)cc(Cl)cc21

DAR-DIA-0587064e-24
0.536

View
O=C(Cc1cc(Cl)cc(OCc2ccccc2Cl)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-7
0.530

View
O=C(Nc1cncc2ccccc12)C1CCNc2c(OCc3ccc(F)cc3Cl)cc(Cl)cc21

DAR-DIA-0587064e-25
0.527

View
O=C(Cc1cc(Cl)cc(OC(F)(F)F)c1)Nc1cncc2ccccc12

PET-UNK-bb7ffe78-2
0.526

View
O=C(Cc1cncc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-35
0.523

View
O=C(Nc1cncc2ccccc12)C1CCOc2c1cc(Cl)c(F)c2OCc1ccc(F)cc1Cl

DAR-DIA-0587064e-26
0.522

View
Cc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-15
0.522

View
CC(F)(F)Oc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-8c422e11-4
0.515

View
O=C(Nc1cncc2ccccc12)C1CCNc2c1cc(Cl)c(F)c2OCc1ccc(F)cc1Cl

DAR-DIA-0587064e-27
0.513

View
O=C(Cc1ccc(F)cc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-7
0.511

View
O=C(Cc1cccc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-10
0.511

View
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2ccccc12

MAT-POS-23a8a11a-1
0.511

View
O=C(Cc1cncc(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-30
0.506

View
O=C(Cc1ccc(Cl)c(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-9
0.505

View
COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-18
0.505

View
COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

ALP-POS-3b848b35-1
0.505

View
COc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-3b92565d-2
0.505

View
O=C(Cc1cc(Cl)cc(OC(F)F)c1)Nc1cncc2ccccc12

MIC-UNK-16ccb665-1
0.500

View
CCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-bb7ffe78-1
0.500

View
COCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

DAR-DIA-0587064e-4
0.500

View
O=C(Cc1cc(Cl)cc(OC(F)F)c1)Nc1cncc2ccccc12

PET-UNK-8c422e11-3
0.500

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

MIC-UNK-16ccb665-3
0.500

View
O=C(Cc1cc(Cl)cc(Oc2cccnc2)c1)Nc1cncc2ccccc12

MAT-POS-9ff17035-3
0.495

View
COC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-6
0.495

View
O=C(Cc1cc(Cl)cc(OCc2ccccc2)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-5
0.490

View
CC(F)(F)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-8c422e11-1
0.490

View
CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-3
0.490

View
NC(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-4
0.490

View
Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl

RAL-THA-2d450e86-8
0.489

View
O=C(Cc1cc(Cl)cc(-c2ncc[nH]2)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-7
0.485

View
CCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

DAR-DIA-0587064e-2
0.485

View
O=C(Cc1cc(Cl)cc(CNC(C(F)(F)F)C(F)(F)F)c1)Nc1cncc2ccccc12

MIC-UNK-644c43c7-4
0.485

View
O=C(Cc1cc(Cl)cc(SC(F)F)c1)Nc1cncc2ccccc12

MIC-UNK-16ccb665-2
0.485

View
N#Cc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-cc05818f-1
0.485

View
N#Cc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-17
0.485

View
CCCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-bb7ffe78-3
0.485

View
O=C(Cc1cc(Cl)cc(OCCC(F)(F)F)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-1
0.481

View
O=C(Cc1cc(Cl)cc(CNCC(F)(F)F)c1)Nc1cncc2ccccc12

MIC-UNK-644c43c7-3
0.480

View
CS(=O)(=O)NCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-9
0.480

View
O=C(Cc1cc(Cl)cc(C(F)(F)CO)c1)Nc1cncc2ccccc12

MIC-UNK-08fa0751-2
0.480

View
CCC(F)(F)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-8c422e11-2
0.480

View
N#Cc1cc(CC(=O)Nc2cncc3ccccc23)cc(F)c1F

VLA-UNK-9a7dc93f-2
0.480

View
NS(=O)(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-10
0.480

View
O=C(Cc1cc(Cl)cc(C(=O)NO)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-13
0.480

View
O=C(Cc1cccc(Cl)c1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-19
0.479

View
O=C(Cc1cc(Cl)ccc1F)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-1
0.479

View
O=C(Cc1cc(Cl)ccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-25
0.479

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1
0.478

View
O=C(Cc1ccc(Cl)cc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-2
0.478

View
O=C(Cc1cc(Cl)cc(OCc2ncc[nH]2)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-1
0.477

View
O=C(Cc1cc(Cl)cc(OCc2ncn[nH]2)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-2
0.477

View
O=C(Cc1cc(Cl)cc(OCC2CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-3
0.476

View
CNC(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-5
0.475

View
CCN(Cc1ccc(F)cc1)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

LON-WEI-9739a092-4
0.472

View
O=C(Cc1cc(Cl)cc(Oc2ccc[nH]c2=O)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-12
0.472

View
O=C(Cc1cc(Cl)cc(C(F)(F)C2CCN2)c1)Nc1cncc2ccccc12

PET-UNK-c5865d42-2
0.472

View
N#CCCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-1e7f2e90-1
0.470

View
O=C(Cc1cc(F)ccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-26
0.468

View
Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-3
0.467

View
O=C(Cc1cc(Cl)cc(OC2CCN2)c1)Nc1cncc2ccccc12

PET-UNK-cf04cb02-1
0.467

View
O=C(Cc1cc(Cl)cc(-c2nnc[nH]2)c1)Nc1cncc2ccccc12

MAT-POS-281d2ee9-2
0.466

View
O=C(Cc1cc(Cl)cc(-c2nnc[nH]2)c1)Nc1cncc2ccccc12

RAL-THA-1d44ff04-8
0.466

View
O=C(Cc1ccccc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-1
0.466

View
CC(C(N)=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-281d2ee9-1
0.465

View
CNS(=O)(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-11
0.465

View
O=C(Cc1cc(Cl)ccc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-24
0.463

View
O=C(Cc1cc(Cl)ccc1Cl)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-2
0.463

View
O=C(Cc1cc(Cl)co1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-9
0.462

View
CC(=O)NCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

NAU-LAT-0543f7f2-9
0.462

View
O=C(Cc1ccccc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-36
0.462

View
O=C(Cc1cc(Cl)cc(OC2CCC(=O)N2)c1)Nc1cncc2ccccc12

MAT-POS-9ff17035-1
0.459

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

EDJ-MED-7320d5d2-1
0.458

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

ALP-POS-3b848b35-2
0.458

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

MAT-POS-3b92565d-3
0.458

View
O=C(Cc1cc(Cl)cc(OCCc2ccccc2)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-6
0.458

View
Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-13
0.457

View
O=C(Cc1cccc(Cl)c1Cl)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-3
0.457

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

PET-UNK-c5865d42-1
0.456

View
CCOc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-fce787c2-1
0.455

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-1
0.455

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-3b92565d-1
0.455

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-29
0.455

View
O=C(Cc1cc(Cl)cc(Oc2cccc(=O)[nH]2)c1)Nc1cncc2ccccc12

MAT-POS-9ff17035-2
0.454

View
O=C(Cc1cc(Cl)cc(CCNCC(F)(F)F)c1)Nc1cncc2ccccc12

MIC-UNK-644c43c7-1
0.453

View
O=C(Cc1cc(Cl)cs1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-5
0.453

View
COc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-4
0.452

View
Nc1cc(Oc2cc(Cl)cc(CC(=O)Nc3cncc4ccccc34)c2)c[nH]c1=O

ROB-UNI-611831f5-1
0.450

View
O=C(Cc1cc(Cl)cc(C(F)(F)C2CC(=O)N2)c1)Nc1cncc2ccccc12

ALP-POS-fab80cf2-1
0.450

View
N#Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-21
0.449

View
COc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-22
0.449

View
O=C(Cc1cc(Cl)cc(CCNC(C(F)(F)F)C(F)(F)F)c1)Nc1cncc2ccccc12

MIC-UNK-644c43c7-2
0.449

View
Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-20
0.448

View

Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Tue, 23 Feb 2021 10:10:32 +0000