Molecule Details

DAR-DIA-0cde14eb-50 View Submission
CC1(c2cccc(NC(=O)Nc3cncc4ccccc34)c2)CC1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CC1(c2cccc(NC(=O)Nc3cncc4ccccc34)c2)CC1
MW: 317.15
Fraction sp3: 0.2
HBA: 2
HBD: 2
Rotatable Bonds: 3
TPSA: 54.02
cLogP: 4.93
Covalent Warhead: ✗
Covalent Fragment: ✗

CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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

DAR-DIA-0cde14eb-52
0.740

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

DAR-DIA-0cde14eb-53
0.740

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

DAR-DIA-0cde14eb-51
0.740

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

DAR-DIA-0cde14eb-54
0.720

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

DAR-DIA-0cde14eb-55
0.600

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CC1(c2cccc(CC(=O)Nc3cncc4ccccc34)c2)CC1

DAR-DIA-0cde14eb-46
0.588

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

DAR-DIA-0cde14eb-5
0.579

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

DAR-DIA-0cde14eb-35
0.536

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CC(C(=O)Nc1cncc2ccccc12)c1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-60
0.478

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CC(C(=O)Nc1cncc2ccccc12)c1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-56
0.477

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CC(C(=O)Nc1cncc2ccccc12)c1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-57
0.477

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

DAR-DIA-0cde14eb-58
0.477

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O=C(Nc1cncc2ccccc12)C1(c2cccc(Cl)c2)CC1

NAU-LAT-2fed8305-2
0.476

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

DAR-DIA-0cde14eb-48
0.460

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N#CC1(c2cccc(CC(=O)Nc3cncc4ccccc34)c2)CC1

DAR-DIA-0cde14eb-59
0.456

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

DAR-DIA-0cde14eb-47
0.455

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

DAR-DIA-0cde14eb-49
0.455

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C=CC(=O)Nc1cncc2ccccc12

LON-WEI-af038623-3
0.444

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O=C(Nc1cncc2ccccc12)C1(c2cccc(Cl)c2)COC1

NAU-LAT-2fed8305-7
0.432

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CC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-fce787c2-3
0.424

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O=C(Nc1cncc2ccccc12)C(O)c1ccc(Cl)c(Cl)c1

MAT-POS-fce787c2-4
0.424

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O=C(Nc1cncc2ccccc12)C(O)c1ccc(Cl)c(Cl)c1

MAT-POS-de59a476-1
0.424

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O=C(Nc1cncc2ccccc12)N(c1ccc(Cl)cc1)c1ccc(Cl)cc1

RYA-UNI-14580791-1
0.420

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O=C(CCc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-3
0.419

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Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-1
0.419

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CC(C)(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

NAU-LAT-2fed8305-1
0.419

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Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-20
0.419

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

NAU-LAT-a5c7d7cb-1
0.417

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

VLA-UCB-05e51b3f-1
0.417

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

ALP-POS-6747fa38-1
0.417

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

BEN-DND-6de5dfa0-11
0.417

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

NIR-THE-d08c3b48-1
0.417

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O=C(Cc1cc(Cl)co1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-9
0.417

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Cc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-38
0.415

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O=C(Cc1ccccc1O)Nc1cncc2ccccc12

MAK-UNK-919546f0-4
0.412

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Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-13
0.412

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

MAT-POS-fce787c2-2
0.410

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

DAR-DIA-0cde14eb-6
0.407

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

DAR-DIA-0cde14eb-7
0.407

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

DAR-DIA-0cde14eb-8
0.407

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COc1cc(C(=O)Nc2cncc3ccccc23)cc(OC)c1C

UNK-UNK-2ede4078-34
0.405

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COC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

VLA-UNK-9a7dc93f-7
0.404

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CC1(C(=O)Nc2cncc3ccccc23)CNc2cc(Cl)c(Cl)cc21

EDJ-MED-2f867453-2
0.404

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Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-3
0.402

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CN(C=O)CC(=O)Nc1cncc2ccccc12

MAK-UNK-919546f0-5
0.402

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NC(C(=O)Nc1cncc2ccccc12)c1ccccc1

MAK-UNK-919546f0-2
0.402

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N[C@@H](C(=O)Nc1cncc2ccccc12)c1ccccc1

MAK-UNK-f481d203-3
0.402

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N[C@H](C(=O)Nc1cncc2ccccc12)c1ccccc1

MAK-UNK-f481d203-4
0.402

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O=C(Cc1cccc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-10
0.400

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O=C(Cc1ccccc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-1
0.400

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Cc1cccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-34
0.400

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1
0.400

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COc1cccc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-23
0.400

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COC1(C(=O)Nc2cncc3ccccc23)CCNc2cc(Cl)c(Cl)cc21

EDJ-MED-4f704dc9-1
0.398

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CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

ALP-POS-a577c8a2-2
0.398

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CN1CC(C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

MAT-POS-83f73d0a-3
0.398

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COC1(C(=O)Nc2cncc3ccccc23)CCNc2cc(Cl)c(Cl)cc21

MIC-UNK-ea4eb352-7
0.398

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COc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-11
0.398

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Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl

RAL-THA-2d450e86-8
0.398

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

DAR-DIA-0cde14eb-9
0.398

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

RAL-THA-2d450e86-31
0.398

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O=C(Nc1cncc2ccccc12)C(CO)c1ccc(Cl)c(Cl)c1

MAT-POS-fce787c2-11
0.398

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O=C(Cc1cccc(C(F)F)c1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-11
0.398

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N#Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-12
0.398

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O=C(Cc1ccc(Cl)cc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-2
0.398

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O=C(Cc1ccccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-37
0.398

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O=C(Cc1ccccc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-36
0.398

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CC(=O)Nc1ccc(C(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

MIC-UNK-d36ab305-1
0.396

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CC1(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2CNS1(=O)=O

LUO-POS-433ce175-1
0.396

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C[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-8e4737f4-1
0.396

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CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-10
0.396

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CN(C)C1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-2905de8c-3
0.396

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C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-e4b030d8-13
0.396

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C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

BEN-DND-a7517465-4
0.396

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O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Br)ccc2N1

MAT-POS-8d5af1ef-1
0.396

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C[C@]1(C(=O)Nc2cncc3ccccc23)CCNc2cc(Cl)c(Cl)cc21

MAT-POS-c74bc7b3-2
0.396

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C[C@@]1(C(=O)Nc2cncc3ccccc23)CCNc2cc(Cl)c(Cl)cc21

MAT-POS-c74bc7b3-1
0.396

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N#Cc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-40
0.395

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COc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-39
0.395

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O=C(Cc1cccc(Br)c1)Nc1cncc2ccccc12

PET-UNK-c9c1e0d8-1
0.395

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O=C(Cc1cccc(Cl)c1Cl)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-3
0.395

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CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-4
0.394

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CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-24589f88-3
0.394

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COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-19
0.394

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COc1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1cncc2ccccc12

EDJ-MED-e4b030d8-7
0.394

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COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-6a508060-4
0.394

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COc1cc(Cl)cc2c1OCC[C@@H]2C(=O)Nc1cncc2ccccc12

MAT-POS-43fe65f4-1
0.394

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-24589f88-2
0.394

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C[C@]1(C(=O)Nc2cncc3ccccc23)C(=O)Nc2ccc(Cl)cc21

EDJ-MED-9e38fd34-2
0.394

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C[C@@]1(C(=O)Nc2cncc3ccccc23)C(=O)Nc2ccc(Cl)cc21

EDJ-MED-9e38fd34-3
0.394

View
C[C@]1(C(=O)Nc2cncc3ccccc23)C(=O)Nc2cc(Cl)c(Cl)cc21

EDJ-MED-9e38fd34-5
0.394

View
C[C@@]1(C(=O)Nc2cncc3ccccc23)C(=O)Nc2cc(Cl)c(Cl)cc21

EDJ-MED-9e38fd34-6
0.394

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CC1(C(=O)Nc2cncc3ccccc23)C(=O)Nc2ccc(Cl)cc21

EDJ-MED-9e38fd34-1
0.394

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CC1(C(=O)Nc2cncc3ccccc23)C(=O)Nc2cc(Cl)c(Cl)cc21

EDJ-MED-9e38fd34-4
0.394

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COC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-de59a476-2
0.393

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

PET-UNK-bb7ffe78-1
0.393

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C#Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-c9c1e0d8-2
0.393

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O=C(CN1CCC=C(F)C1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-4
0.393

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CNC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-fce787c2-5
0.393

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O=C(Cc1cncc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-35
0.393

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Discussion:

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