Molecule Details

RAL-THA-05e671eb-10 View Submission
O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)c(Cl)cc21
3-aminopyridine-like Assayed Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)c(Cl)cc21
MW: 356.07
Fraction sp3: 0.16
HBA: 3
HBD: 1
Rotatable Bonds: 2
TPSA: 51.22
cLogP: 4.53
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 0.185607175659531
IC50 (µM) - RapidFire: 0.449783976037659
Order Status
Ordered: 2020-12-22
Synthesis Location: enamine
Shipped: 2021-01-28

O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15

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O=C1N(c2cncc3ccccc23)CC[C@@]12CN(S(=O)(=O)CC1(C(F)(F)F)CC1)Cc1ccc(Cl)cc12

VLA-UNK-61877630-10

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N#CC1(CS(=O)(=O)N2Cc3c(F)cc(Cl)cc3[C@]3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

VLA-UNK-61877630-7

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CNC(=O)CN1C[C@@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)c(F)cc2C1=O

VLA-UNK-61877630-5

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CNC(=O)CN1C[C@@]2(CCN(c3cncc4ccccc34)C2=O)c2cc(Cl)cc(F)c2C1=O

VLA-UNK-61877630-4

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CNC(=O)CN1C(=O)c2ccc(Cl)cc2[C@]2(CCN(c3cncc4ccccc34)C2=O)C1C(F)(F)F

VLA-UNK-61877630-3

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CNC(=O)CN1C(=O)c2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1C(F)F

VLA-UNK-61877630-2

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CNC(=O)CN1C(=O)c2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1C(F)(F)F

VLA-UNK-61877630-1

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N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@]3(CCN(c4cncc5ccccc45)C3=O)C2C(F)(F)F)CC1

VLA-UNK-61877630-9

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N#CC1(CS(=O)(=O)N2Cc3cc(F)c(Cl)cc3[C@]3(CCN(c4cncc5ccccc45)C3=O)C2)CC1

VLA-UNK-61877630-8

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CNC(=O)CN1C(=O)c2ccc(Cl)cc2[C@]2(CCN(c3cncc4ccccc34)C2=O)C1C(F)F

VLA-UNK-61877630-6

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)c(Cl)cc21

ALP-POS-d91e0300-1
1.000

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-a13804f0-3
1.000

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)c(Cl)cc21

RAL-THA-05e671eb-10
1.000

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)c(Cl)cc21

ALP-POS-fe871b40-9
1.000

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(F)cc21

ALP-UNI-3735e77e-3
0.835

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(F)cc21

RAL-THA-05e671eb-11
0.835

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21

RAL-THA-05e671eb-2
0.797

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21

RYA-UNI-6d7114fd-1
0.797

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)c(Cl)cc21

ALP-POS-869ac754-1
0.797

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O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-ec6d90b7-7
0.759

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O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

EDJ-MED-611d11e7-6
0.759

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Cc1cc2c(cc1Cl)C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-9
0.759

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O=C(Nc1cncc2ccc(F)cc12)C1CCOc2cc(F)c(Cl)cc21

MAT-POS-96f51285-5
0.759

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O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

PET-UNK-03fd2068-2
0.741

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O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

PET-UNK-f4e47ebd-6
0.738

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Fc1cc2c(cc1Cl)[C@H](C(=S)Nc1cncc3ccccc13)CCO2

BEN-DND-d1eb1f41-18
0.735

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O=C(Nc1cncc2ccncc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

PET-UNK-f4e47ebd-5
0.729

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O=C(Nc1cncc2ccncc12)C1CCOc2cc(F)c(Cl)cc21

MAT-POS-a5ef2d74-1
0.729

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O=C(Nc1cncc2ccncc12)[C@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-ec6d90b7-3
0.729

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O=C(Nc1cncc2ccncc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

EDJ-MED-611d11e7-12
0.729

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

MAT-POS-f7918075-1
0.702

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-1
0.702

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)ccc21

RAL-THA-05e671eb-3
0.702

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O=C(Nc1cncc2ccccc12)[C@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-2
0.702

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15
0.702

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O/N=C(/Nc1cncc2ccccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

BEN-DND-d1eb1f41-11
0.701

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CS(=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CCOc4cc(F)c(Cl)cc43)c2c1

EDJ-MED-611d11e7-3
0.697

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COc1ccc2cncc(NC(=O)C3CCOc4cc(F)c(Cl)cc43)c2c1

MAT-POS-96f51285-3
0.697

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CS(=O)(=O)c1ccc2cncc(NC(=O)C3CCOc4cc(F)c(Cl)cc43)c2c1

MAT-POS-96f51285-4
0.697

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COc1ccc2cncc(NC(=O)[C@@H]3CCOc4cc(F)c(Cl)cc43)c2c1

EDJ-MED-611d11e7-9
0.697

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(F)cc21

ADA-UCB-dc2b944c-7
0.682

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O=C(Nc1cncc2ccccc12)C1CCOc2cc(F)ccc21

RAL-THA-05e671eb-13
0.682

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(F)cc21

RAL-THA-05e671eb-4
0.682

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CO/N=C(/Nc1cncc2ccccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

BEN-DND-d1eb1f41-13
0.670

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(C3CC3)cc21

DAR-DIA-6a508060-8
0.640

View
COc1cc2c(NC(=O)[C@@H]3CCOc4cc(F)c(Cl)cc43)cncc2cn1

PET-UNK-f4e47ebd-7
0.638

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COc1cc2cncc(NC(=O)[C@@H]3CCOc4cc(F)c(Cl)cc43)c2cn1

PET-UNK-f4e47ebd-8
0.638

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Cc1ccc2c(c1)OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-12
0.636

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Cc1ccc2c(c1)[C@H](C(=O)Nc1cncc3ccccc13)CCO2

ADA-UCB-dc2b944c-5
0.636

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N#Cc1ccc2c(c1)OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-15
0.636

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

MAT-POS-11b63608-1
0.636

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Cc1ccc2c(c1)C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-5
0.636

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COc1ccc2c(c1)OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-14
0.633

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(C(F)(F)F)cc21

RAL-THA-05e671eb-6
0.633

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O=C(Nc1cncc2ccccc12)C1CCOc2ccccc21

RAL-THA-05e671eb-1
0.624

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

RAL-THA-05e671eb-17
0.622

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N#Cc1ccc2c(c1)C(C(=O)Nc1cncc3ccccc13)CCO2

DAR-DIA-6a508060-3
0.622

View
N#Cc1ccc2c(c1)C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-7
0.622

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(Cl)cccc21

RAL-THA-05e671eb-21
0.616

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O=C(Nc1cncc2ccccc12)C1CCOc2c(F)cccc21

RAL-THA-05e671eb-22
0.616

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COc1ccc2c(c1)C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-8
0.615

View
O=C(Nc1cncc2ccccc12)C1CCOc2c1ccc(Cl)c2Cl

ALP-POS-869ac754-2
0.609

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

ALP-POS-fe871b40-10
0.604

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

ALP-UNI-ba800595-2
0.604

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(Cl)cc(Cl)cc21

ALP-UNI-3735e77e-2
0.600

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(Cl)cc(Cl)cc21

RAL-THA-05e671eb-16
0.600

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(F)cc(F)cc21

ALP-POS-c86619f0-1
0.600

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)c(F)c21

RAL-THA-05e671eb-28
0.593

View
O=C(Nc1cncc2ccccc12)C1CCOc2ncc(Cl)cc21

ALP-POS-fe871b40-5
0.589

View
O=C(Nc1cncc2ccccc12)C1CCOc2ncc(Cl)cc21

RAL-THA-05e671eb-25
0.589

View
O=C(Nc1cncc2ccc(Cl)cc12)[C@@H]1CCOc2cc(Cl)c(Cl)cc21

ROB-UNI-6ee2df8c-1
0.589

View
O=C(Nc1cncc2ccccc12)C1CCOc2ncc(Cl)cc21

PET-UNK-c0891748-8
0.589

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ncc(Cl)cc21

PET-UNK-c0891748-2
0.589

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ncc(Cl)cc21

EDJ-MED-12f7f543-1
0.589

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-1
0.587

View
O=C(Nc1cncc2ccccc12)C1CCOc2cc(Cl)cnc21

RAL-THA-05e671eb-26
0.582

View
O=C(Nc1cncc2ccccc12)C1CCOc2cccc(Cl)c21

RAL-THA-05e671eb-32
0.578

View
O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2cc(Cl)c(Cl)cc21

VLA-UNK-56836b69-4
0.578

View
Cc1c(Cl)ccc2c1[C@H](C(=O)Nc1cncc3ccccc13)CCO2

EDJ-MED-e4b030d8-8
0.576

View
Cc1c(Cl)ccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-29
0.576

View
O=C(Nc1cncc2ccccc12)C1CCOc2c(O)cc(Cl)cc21

ALP-POS-ce760d3f-1
0.576

View
O=C(Nc1cncc2ccccc12)C1CCOc2cccc(F)c21

RAL-THA-05e671eb-33
0.571

View
Cc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-18
0.570

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)c(Cl)c21

RAL-THA-05e671eb-27
0.565

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)c(Cl)c21

EDJ-MED-e4b030d8-10
0.565

View
CC(C)N(C(=O)[C@@H]1CCOc2cc(F)c(Cl)cc21)c1cncc2ccccc12

BEN-DND-d1eb1f41-17
0.562

View
O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-f7918075-2
0.562

View
O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-bbbbc21a-2
0.562

View
O=C(Nc1cncc2ccccc12)[C@@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-1
0.562

View
O=C(Nc1cncc2ccccc12)[C@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-2
0.562

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

EDJ-MED-e4b030d8-7
0.558

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

MAT-POS-43fe65f4-1
0.558

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2c(C3COC3)cc(Cl)cc21

EDJ-MED-e4b030d8-5
0.558

View
COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-19
0.558

View
COc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

DAR-DIA-6a508060-4
0.558

View
O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)Cc2cc(F)c(Cl)cc21

PET-UNK-1b92fa34-3
0.558

View
N#Cc1cc2c(c(F)c1F)OCCC2C(=O)Nc1cncc2ccccc12

VLA-UNK-9a7dc93f-4
0.558

View
N#Cc1cccc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-24
0.554

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)nc21

EDJ-MED-e4b030d8-9
0.554

View
N#Cc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

ALP-POS-fe871b40-1
0.552

View
N#Cc1cc(Cl)cc2c1OCCC2C(=O)Nc1cncc2ccccc12

RAL-THA-05e671eb-20
0.552

View
O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-7
0.548

View
O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-696356e4-1
0.548

View
O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2ccc(Cl)cc21

EDG-MED-5d232de5-2
0.548

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCOc2ccc(Cl)cc21

EDG-MED-5d232de5-1
0.548

View
O=C1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(F)cc2N1

ALP-POS-fe871b40-15
0.547

View
O=C(Nc1cncc2ccccc12)C1COc2ccc(F)cc21

ALF-EVA-ced740bd-4
0.544

View
O=C(Nc1cncc2ccccc12)[C@H]1COc2c(Cl)cc(O)cc21

FRA-DIA-0fa076fe-2
0.544

View
COc1c(Cl)ccc2c1C(C(=O)Nc1cncc3ccccc13)CCO2

RAL-THA-05e671eb-30
0.542

View
O=C(Nc1cncc2ccccc12)[C@H]1CCOc2c(CCCO)cc(Cl)cc21

LAU-MED-88a3970a-6
0.541

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Discussion:

Contributor: Ralph Robinson, Thames Pharma Partners - Thu, 17 Dec 2020 20:18:32 +0000