Molecule Details

DAR-DIA-0cde14eb-38 View Submission
O=C(Nc1cccc(C2(I)CC2)c1)Nc1cncc2c1CCCC2
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cccc(C2(I)CC2)c1)Nc1cncc2c1CCCC2
MW: 433.07
Fraction sp3: 0.37
HBA: 2
HBD: 2
Rotatable Bonds: 3
TPSA: 54.02
cLogP: 5.03
Covalent Warhead: ✗
Covalent Fragment: ✗

tertiary_halide_sulfate

iodine

Filter6_benzyl_halide

Filter9_metal

unacceptable atoms

Alkyl Halide

CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

View
O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

View

CC1(c2cccc(NC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-35
0.737

View
O=C(Nc1cccc(C2(Cl)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-36
0.737

View
O=C(Nc1cccc(C2(F)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-37
0.737

View
N#CC1(c2cccc(NC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-39
0.718

View
O=C(Cc1cccc(C2(I)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-34
0.583

View
CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-44
0.581

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Cc1ccncc1NC(=O)Nc1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-8
0.570

View
O=C(Nc1cccc(C2(I)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-53
0.529

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CC1(c2cccc(CC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-31
0.467

View
CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-40
0.452

View
O=C(Cc1cccc(C2(F)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-33
0.451

View
CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-43
0.448

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CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-41
0.447

View
N#CC1(c2cccc(CC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-45
0.447

View
CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-42
0.447

View
O=C(Cc1cccc(C2(Cl)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-32
0.446

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCC2

EDJ-MED-a364e151-1
0.432

View
Cc1ccncc1NC(=O)Nc1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-5
0.398

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Cc1ccncc1NC(=O)Nc1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-6
0.393

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Cc1ccncc1NC(=O)Nc1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-7
0.393

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3c2CCCC3)C1

ALP-POS-e6e0c683-3
0.392

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Cc1ccncc1NC(=O)Nc1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-9
0.385

View
CC1(c2cccc(NC(=O)Nc3cncc4ccccc34)c2)CC1

DAR-DIA-0cde14eb-50
0.372

View
O=C(Nc1cccc(C2(Cl)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-51
0.368

View
O=C(Nc1cccc(C2(F)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-52
0.368

View
COC1(C(=O)Nc2cncc3c2CCCC3)CCOc2ccc(Cl)cc21

ALP-POS-e6e0c683-1
0.365

View
O=C(Nc1cncc2c1CCCC2)C1CCNc2ccccc21

ALF-EVA-a24cc7ce-3
0.364

View
N#CC1(c2cccc(NC(=O)Nc3cncc4ccccc34)c2)CC1

DAR-DIA-0cde14eb-54
0.361

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCC2

MAT-POS-199e2e7c-1
0.359

View
CS(=O)(=O)NCc1ccc(Cl)cc1CC(=O)Nc1cncc2c1CCCC2

ALP-POS-df536be7-2
0.356

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O=C(Nc1cncc2c1CCCC2)C1(OC(F)(F)F)CCOc2ccc(Cl)cc21

ALP-POS-93b3621f-2
0.355

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C[C@@]1(C(=O)Nc2cncc3c2CCCC3)CNS(=O)(=O)c2ccc(Cl)cc21

MIK-ENA-5d9157e9-6
0.352

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C[C@]1(C(=O)Nc2cncc3c2CCCC3)CNS(=O)(=O)c2ccc(Cl)cc21

MIK-ENA-5d9157e9-5
0.352

View
CC1(C(=O)Nc2cncc3c2CCCC3)CNS(=O)(=O)c2ccc(Cl)cc21

ALP-POS-5fe48310-1
0.352

View
N#CC1(CS(=O)(=O)NCc2cc(Cl)c(Cl)cc2CC(=O)Nc2cncc3c2CCCC3)CC1

ALP-POS-bb8a3193-2
0.349

View
N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3c2CCCC3)CC1

ALP-POS-bb8a3193-1
0.348

View
O=C(Nc1cncc2c1CCCC2)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-2
0.343

View
O=C(Nc1cncc2c1CCCC2)C1CNS(=O)(=O)c2ccc(Cl)cc21

ALP-POS-4483ae88-4
0.343

View
O=C(Nc1cncc2c1CCCC2)[C@H]1CNS(=O)(=O)c2ccc(Cl)cc21

MIK-UNK-58cd43d0-1
0.343

View
O=C(Nc1cncc2c1CCCC2)[C@@H]1CNS(=O)(=O)c2ccc(Cl)cc21

MIK-UNK-78dbf1b8-1
0.343

View
N#CC1(CS(=O)(=O)NCc2c(F)cc(F)cc2CC(=O)Nc2cncc3c2CCCC3)CC1

ALP-POS-bb8a3193-3
0.333

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Cc1ccncc1NC(=O)C(C)c1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-13
0.333

View
Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(I)CC2)c1

DAR-DIA-0cde14eb-23
0.330

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

DAR-DIA-0cde14eb-4
0.326

View
CNC(=O)CN1CC(C(=O)Nc2cncc3c2CCCC3)c2cc(Cl)ccc2C1=O

ALP-POS-4483ae88-3
0.325

View
COC1(C(=O)Nc2cncc3c2CCC3)CCOc2ccc(Cl)cc21

ALP-POS-e6e0c683-2
0.318

View
O=C(Nc1cncc2c1CCC2)C1Cc2c(Cl)cc(Cl)cc21

JUL-TUD-06b2044f-49
0.313

View
CN1CC(C(=O)Nc2cncc3c2CCC3)c2cccc(Cl)c2C1=O

EDJ-MED-c7fc9efa-2
0.308

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Cc1ccncc1NC(=O)Nc1cccc(C#N)c1

TRY-UNI-714a760b-24
0.304

View
CC(C(=O)Nc1cncc2ccccc12)c1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-58
0.304

View
Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

JAG-UCB-cedd89ab-8
0.303

View
Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-12
0.303

View
O=C1NCC(C(=O)Nc2cncc3c2CCC3)c2cccc(Cl)c21

EDJ-MED-c7fc9efa-1
0.302

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O=C(Cc1cccc(C2(I)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-49
0.297

View
Cc1c(N)cncc1NC(=O)Nc1cccc(C#N)c1

TRY-UNI-714a760b-23
0.295

View
Cc1c(N)cncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-9
0.293

View
O=C(Nc1ccccc1)Nc1cnccc1C1(C#CC2CCCC2)CCCCC1

WAR-XCH-b0339bbe-9
0.290

View
Cc1ccncc1NC(=O)Nc1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-68
0.284

View
O=C(Nc1ccccc1)Nc1cncc2[nH]ccc12

SID-ELM-2583a2cd-8
0.283

View
O=C(O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-8953ce76-1
0.281

View
O=C(O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-8953ce76-7
0.281

View
O=C(O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-3e0f9c09-4
0.281

View
Cc1ccncc1NC(=O)Nc1ccccc1

ALE-HEI-f28a35b5-1
0.279

View
Cc1ccncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-4
0.279

View
NC(=O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-3e0f9c09-2
0.278

View
NC(=O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-8953ce76-4
0.278

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3c2COCC3)C1

BEN-DND-f06bfa8e-9
0.277

View
CC(C)(C#N)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-19
0.277

View
Nc1cncc2c1CCCC2

EDJ-MED-305b0cb7-2
0.276

View
Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(C)CC2)c1

DAR-DIA-0cde14eb-20
0.276

View
Cc1ccncc1NC(=O)Nc1cnn(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-69
0.276

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O=C(Nc1cccnc1)Nc1cccc2c1C2

SAD-SAT-cefd50cc-1
0.275

View
Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-24
0.273

View
Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(F)CC2)c1

DAR-DIA-0cde14eb-22
0.271

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CC(C)(C)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-21
0.270

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3c2CC(F)(F)CC3)C1

BEN-DND-f06bfa8e-10
0.270

View
O=C(Nc1ccccc1)Nc1cncc2[nH]ncc12

SID-ELM-2583a2cd-10
0.269

View
O=C(Nc1cccc(O)c1)Nc1cnccc1CC1CCNC(=O)N1

HAR-NEW-ca1d46ce-2
0.269

View
Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-21
0.269

View
Cc1ccncc1NC(=O)Nc1cnn(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-66
0.268

View
CC(=O)Nc1cncc2c1CCNC2

KIM-UNI-60f168f5-1
0.267

View
O=C(Nc1ccccc1)Nc1cncc2[nH]cnc12

SID-ELM-2583a2cd-9
0.266

View
O=C(O)CCCc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

JAN-LUN-3e0f9c09-1
0.265

View
O=C(O)CCCc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

JAN-LUN-8953ce76-6
0.265

View
Cc1ccncc1NC(=O)c1ccncc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-15
0.265

View
O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)N1CCCCC1

DAR-DIA-03336633-11
0.264

View
CC(=O)Nc1cnccc1-c1ccncc1NC(=O)Nc1ccccc1

MAK-UNK-129dcd6f-6
0.264

View
NC1([C@H](O)CCc2cccc(NC(=O)Nc3cccnc3)c2)CC1

BAR-COM-21d20d65-1
0.262

View
N#CC1(CCc2cccc(NC(=O)Nc3cccnc3)c2)CCC1

BAR-COM-21d20d65-7
0.262

View
Cc1ccncc1NC(=O)c1cccc(NC(=O)Nc2cccnc2)c1

MAK-UNK-129dcd6f-9
0.260

View
CC(=O)Nc1cnccc1-c1cccc(NC(=O)Nc2cccnc2)c1

MAK-UNK-129dcd6f-2
0.260

View
O=C(Nc1cccnc1)Nc1cccc(CCC2(CO)CC2)c1

BAR-COM-21d20d65-4
0.260

View
N#Cc1cccc(NC(=O)Nc2cnccc2CCNC(=O)NC2CCCCC2)c1

DAR-DIA-03336633-4
0.259

View
Cc1c(N)cncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-8
0.258

View
N#Cc1cccc(NC(=O)Nc2cncc(N)c2)c1

DAR-DIA-23aa0b97-8
0.258

View
Cc1ccncc1NC(=O)Nc1cnn(C2(C)CC2)c1

DAR-DIA-0cde14eb-65
0.258

View
Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1

JAN-GHE-83b26c96-20
0.258

View
CC1(c2cccc(NC(=O)c3cncnc3)c2)NC(=O)NC1=O

MAR-TRE-66ac689e-8
0.258

View
Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1

EDG-MED-0da5ad92-11
0.258

View
NC(=O)c1cccc(NC(=O)[C@@]2(c3ccccc3)CCC(=O)NC2)c1

MEL-NAT-8c3652c8-5
0.257

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Discussion:

Contributor: Daren Fearon, Diamond Light Source - Sat, 30 May 2020 01:09:36 +0000