Molecule Details

DAR-DIA-0cde14eb-46 View Submission
CC1(c2cccc(CC(=O)Nc3cncc4ccccc34)c2)CC1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CC1(c2cccc(CC(=O)Nc3cncc4ccccc34)c2)CC1
MW: 316.16
Fraction sp3: 0.24
HBA: 2
HBD: 1
Rotatable Bonds: 4
TPSA: 41.99
cLogP: 4.47
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(Cc1cccc(C2(I)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-49
0.767

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

DAR-DIA-0cde14eb-48
0.753

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

DAR-DIA-0cde14eb-47
0.743

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

DAR-DIA-0cde14eb-59
0.714

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Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-13
0.658

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O=C(Cc1cccc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-10
0.644

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1
0.644

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O=C(Cc1cccc(Br)c1)Nc1cncc2ccccc12

PET-UNK-c9c1e0d8-1
0.635

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COc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-11
0.632

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

RAL-THA-2d450e86-12
0.610

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

RAL-THA-2d450e86-31
0.610

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

PET-UNK-c9c1e0d8-2
0.603

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O=C(Cc1ccccc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-1
0.592

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Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl

RAL-THA-2d450e86-8
0.590

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

DAR-DIA-0cde14eb-50
0.588

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

MAT-POS-23a8a11a-1
0.579

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

DAR-DIA-0cde14eb-55
0.573

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Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-3
0.568

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Cc1ccncc1NC(=O)Cc1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-1
0.564

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O=C(Cc1cncc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-35
0.553

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

RAL-THA-2d450e86-16
0.553

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O=C(Cc1cncc(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-30
0.553

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

MAT-POS-fce787c2-2
0.553

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

RAL-THA-2d450e86-6
0.550

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

RAL-THA-2d450e86-9
0.550

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COc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-4
0.545

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O=C(Cc1ccc(Cl)cc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-2
0.539

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O=C(Cc1ccc(F)cc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-7
0.539

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

VLA-UNK-b9c208fe-2
0.532

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

RAL-THA-2d450e86-15
0.531

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

DAR-DIA-0cde14eb-31
0.529

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Cn1ccc2ccc(CC(=O)Nc3cncc4ccccc34)cc21

ALP-POS-f13221e1-1
0.529

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

PET-UNK-bb7ffe78-1
0.524

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O=C(Cc1ccccc1O)Nc1cncc2ccccc12

MAK-UNK-919546f0-4
0.520

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Cc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-38
0.519

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N#Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-5
0.519

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O=C(Cc1cc(Cl)co1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-9
0.519

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

RAL-THA-2d450e86-32
0.519

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Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-1
0.519

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Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-20
0.519

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

RAL-THA-2d450e86-14
0.512

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

RAL-THA-2d450e86-18
0.512

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

ALP-POS-3b848b35-1
0.512

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

MAT-POS-3b92565d-2
0.512

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O=C(Cc1cc(Cl)cs1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-5
0.506

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

VLA-UNK-9a7dc93f-1
0.506

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

PET-UNK-bb7ffe78-3
0.506

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

PET-UNK-8c422e11-4
0.506

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O=C(Cc1ccccc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-36
0.500

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O=C(Cc1ccccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-37
0.500

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Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-27
0.500

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COc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-22
0.500

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O=C(CCc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-3
0.500

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Cc1ccc2occ(CC(=O)Nc3cncc4ccccc34)c2c1

BAR-COM-0f94fc3d-47
0.500

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

RAL-THA-1d44ff04-3
0.494

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

PET-UNK-8c422e11-1
0.494

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

RAL-THA-1d44ff04-5
0.494

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

RAL-THA-1d44ff04-4
0.494

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

MAK-UNK-c749d764-11
0.494

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COc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-39
0.494

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O=C(Cc1cccc(Cl)n1)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-2
0.494

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O=C(Cc1cccc(Cl)c1Cl)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-3
0.494

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CC(=O)NCCCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-b87f07d0-1
0.489

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

MIC-UNK-644c43c7-4
0.489

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CNC(=O)Cn1cc(CC(=O)Nc2cncc3ccccc23)ccc1=O

RAL-THA-065e0743-1
0.489

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

MAT-POS-cc05818f-1
0.488

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CCOc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-fce787c2-1
0.488

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

RAL-THA-2d450e86-17
0.488

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

MIC-UNK-16ccb665-3
0.488

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O=C(Cc1cc(F)ccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-26
0.488

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O=C(Cc1cccc(F)c1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-23
0.488

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

RAL-THA-1d44ff04-6
0.483

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

PET-UNK-8c422e11-2
0.483

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

RAL-THA-1d44ff04-9
0.483

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

MAT-POS-281d2ee9-1
0.483

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

RAL-THA-1d44ff04-11
0.483

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

RAL-THA-1d44ff04-10
0.483

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

RAL-THA-1d44ff04-13
0.483

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

VLA-UNK-9a7dc93f-2
0.483

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O=C(Cc1cc(Cl)ccc1F)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-1
0.482

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O=C(Cc1cc(Cl)ccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-25
0.482

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O=C(Cc1cc(Cl)ccc1Cl)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-2
0.482

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O=C(Cc1cccc(Cl)c1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-19
0.482

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O=C(Cc1cc(Cl)ccc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-24
0.482

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O=C(Cc1ccc(Cl)cn1)Nc1cncc2ccccc12

RAL-THA-2d450e86-33
0.481

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O=C(Cc1ccc(Cl)s1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-6
0.481

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

DAR-DIA-0587064e-3
0.478

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COC(=O)Nc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MIC-UNK-df9dcda8-4
0.477

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CS(=O)(=O)NCc1cc(Cl)c(Cl)cc1CC(=O)Nc1cncc2ccccc12

ALP-POS-df536be7-5
0.477

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O=C(Cc1cc(Cl)ccn1)Nc1cncc2ccccc12

PET-UNK-3c72d439-1
0.476

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O=C(Cc1ccncc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-34
0.476

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N#Cc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-40
0.476

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CC(=O)N[C@H](C)CCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-b87f07d0-2
0.473

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

PET-UNK-c5865d42-1
0.473

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

DAR-DIA-0587064e-4
0.473

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

DAR-DIA-0587064e-2
0.473

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

MIC-UNK-16ccb665-2
0.472

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

MIC-UNK-16ccb665-1
0.472

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

VLA-UNK-b9c208fe-1
0.472

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

PET-UNK-1e7f2e90-1
0.472

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Discussion:

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