Molecule Details

JAG-UCB-571deb56-2 View Submission
CS(=O)(=O)Cc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1
3-aminopyridine-like Ordered Check Availability on Manifold
Molecular Properties
SMILES:
CS(=O)(=O)Cc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1
MW: 430.08
Fraction sp3: 0.24
HBA: 5
HBD: 1
Rotatable Bonds: 4
TPSA: 85.36
cLogP: 3.94
Covalent Warhead: ✗
Covalent Fragment: ✗
Order Status
Ordered: 2021-04-27
Synthesis Location: enamine
Shipped: synthesis in progress

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

MAT-POS-b3e365b9-1

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CS(=N)(=O)Cc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1

JAG-UCB-571deb56-4
0.864

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CS(=N)(=O)NCc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1

JAG-UCB-571deb56-6
0.777

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O=C(Nc1cncc2cc(CO)ccc12)C1CCOc2ccc(Cl)cc21

ALP-POS-82da25a3-1
0.773

View
O=C(Nc1cncc2cc(CC3CC3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-8
0.767

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CS(C)(=O)=NCc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1

JAG-UCB-571deb56-1
0.766

View
NCc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

MAK-UNK-8be7dca9-5
0.764

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C[S+]([O-])Cc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1

JAG-UCB-571deb56-5
0.750

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NC(=O)Cc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

MAK-UNK-8be7dca9-2
0.747

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

MAT-POS-7ddaf7de-2
0.725

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CS(=O)(=O)c1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1

ERI-UCB-8d4e5055-3
0.725

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CS(=O)(=O)Nc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

TET-ENA-382364b7-1
0.710

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CCS(=O)(=O)Nc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

MAT-POS-1ecf5680-1
0.695

View
O=C(Nc1cncc2cc(NS(=O)(=O)C3CC3)ccc12)C1CCOc2ccc(Cl)cc21

MAT-POS-1ecf5680-2
0.677

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Cc1nccn1Cc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1

JAG-UCB-571deb56-3
0.676

View
Cc1nccn1Cc1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

MAT-POS-7ddaf7de-1
0.676

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-03fd2068-1
0.674

View
O=C(O)c1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

MAK-UNK-8be7dca9-9
0.674

View
O=C(Nc1cncc2cc(CN3CCNCC3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-8d4e5055-1
0.673

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O=C(Nc1cncc2cc(CN3CCNCC3)ccc12)C1CCOc2ccc(Cl)cc21

MAK-UNK-8be7dca9-1
0.673

View
N#C/N=C(\N)NCc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1

JAG-UCB-571deb56-7
0.660

View
O=C(Nc1cncc2cc(CN3CC4(CNC4)C3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-8d4e5055-6
0.654

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O=C(Nc1cncc2cc(CN3CC4(CNC4)C3)ccc12)C1CCOc2ccc(Cl)cc21

MAT-POS-7ddaf7de-3
0.654

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N#Cc1ccc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2c1

PET-UNK-6314f867-1
0.653

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O=C(Nc1cncc2cc(C3CCC3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-5
0.646

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CS(=O)(=O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

BEN-DND-c852c98b-5
0.642

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CS(=O)(=O)c1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2c1

ERI-UCB-8d4e5055-4
0.642

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15
0.641

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O=C(Nc1cncc2cnccc12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-1
0.641

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O=C(Nc1cncc2cnccc12)C1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-3
0.641

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O=C(Nc1cncc2cnccc12)[C@H]1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-2
0.641

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O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

MAT-POS-f7918075-1
0.641

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

MAT-POS-b3e365b9-1
0.641

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

MAT-POS-b3e365b9-2
0.641

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O=C(Nc1cncc2ccc(CO)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-82da25a3-2
0.625

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COc1cc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2cc1OC

RUB-POS-1325a9ea-10
0.619

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O=C(Nc1cncc2cc3c(cc12)OCO3)[C@@H]1CCOc2ccc(Cl)cc21

WIL-UCB-7ba4ac3a-1
0.615

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CN(C)c1cc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2cc1F

PET-UNK-ee8352fa-5
0.612

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O=C(O)Cc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

MAK-UNK-8be7dca9-8
0.612

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CC(C)(O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

BEN-DND-c852c98b-3
0.608

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O=C(Nc1cncc2oncc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-b1ef24dc-7
0.606

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COc1cc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2cn1

PET-UNK-f4e47ebd-4
0.606

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COc1cc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2cc1Cl

PET-UNK-b38839dc-5
0.606

View
Cc1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2c1

ALF-EVA-5b152d2f-2
0.604

View
O=C(Nc1cncc2ccncc12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-2
0.600

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

BEN-DND-c852c98b-4
0.600

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

ALP-POS-696356e4-1
0.600

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

EDG-MED-5d232de5-2
0.600

View
O=C(Nc1cncc2ccncc12)[C@H]1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-3
0.600

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

EDG-MED-5d232de5-1
0.600

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

EDJ-MED-ba7e64f2-1
0.600

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CN(C)S(=O)(=O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

RAL-THA-b9d6aec1-1
0.600

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CNS(=O)(=O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

RAL-THA-b9d6aec1-2
0.600

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

ALP-POS-ce760d3f-7
0.600

View
COc1cc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-4
0.600

View
CCS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

MAT-POS-419aafdb-1
0.598

View
NS(=O)(=O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

RAL-THA-b9d6aec1-3
0.596

View
CN(C)c1cc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2cn1

PET-UNK-ee8352fa-6
0.596

View
CN(C)c1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2c1

PET-UNK-ee8352fa-4
0.592

View
COc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

MAT-POS-f9802937-7
0.592

View
O=C(Nc1cncc2ccc(NS(=O)(=O)C3CC3)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-419aafdb-2
0.588

View
COc1c(Cl)ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c12

ALF-EVA-ced740bd-1
0.586

View
O=C(O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

MAK-UNK-8be7dca9-7
0.582

View
O=C(Nc1cncc2sccc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-7f7e354d-1
0.577

View
O=C(Nc1cncc2sc(Cl)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-14f31916-5
0.577

View
NCc1ccc2c(NC(=O)[C@@H]3COc4ccc(Cl)cc43)cncc2c1

ERI-UCB-b3e6b0c2-10
0.577

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

MAT-POS-8293a91a-3
0.576

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CS(=O)(=O)c1ccncc1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21

MAK-UNK-f481d203-1
0.574

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CS(=O)(=O)c1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21

MAK-UNK-919546f0-1
0.574

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CS(=O)(=O)c1ccncc1NC(=O)[C@H]1CCOc2ccc(Cl)cc21

MAK-UNK-f481d203-2
0.574

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COc1cc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2cn1

PET-UNK-f4e47ebd-3
0.574

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O=C(Nc1cncc2sncc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-b1ef24dc-8
0.573

View
O=C(Nc1cncc2cc(F)cc(F)c12)C1CCOc2ccc(Cl)cc21

MIC-UNK-7574fcc6-2
0.573

View
N#Cc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

BEN-DND-c852c98b-1
0.570

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

BEN-DND-c852c98b-7
0.570

View
O=C(Nc1cncc2occc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-b38839dc-3
0.567

View
Cc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-14f31916-1
0.566

View
Cc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-d8472c4f-6
0.566

View
O=C(Nc1cncc2ccc(C3CCC3)cc12)[C@@H]1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-7
0.564

View
Cc1c(N)cncc1NC(=O)C1CCOc2ccc(Cl)cc21

MAT-POS-7ddaf7de-4
0.564

View
O=C(Nc1cncc2cccc(O)c12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-2
0.561

View
Cn1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c21

PET-UNK-e274cad4-7
0.561

View
O=C(Nc1cncc2sc(CO)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-8040981b-1
0.560

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

BEN-DND-c852c98b-6
0.559

View
CN(C)Cc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-ee5e8e94-1
0.559

View
O=C(Nc1cncc2c(Cl)cccc12)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-dc2b944c-8
0.556

View
NCc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-a2421bb6-3
0.554

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

BEN-DND-c852c98b-2
0.553

View
O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-8d4e5055-2
0.550

View
O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-8695a11f-2
0.550

View
Cc1cccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c12

BEN-DND-a7517465-1
0.550

View
CN(C)C(=O)c1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-ee5e8e94-2
0.549

View
NCc1cccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc12

MAK-UNK-8be7dca9-6
0.549

View
CN(C)C(=O)c1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-acfe5bae-1
0.549

View
NCc1cccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc12

NAU-LAT-b7d8c353-8
0.549

View
CNc1cncc(NC(=O)C2CCOc3ccc(Cl)cc32)c1C

MAT-POS-afb6844f-1
0.547

View
O=C(Nc1cncc2cccc(F)c12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-5
0.545

View
O=C(Nc1cncc2cccc(Cl)c12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-3
0.545

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(CS(C)(=O)=O)ccc23)C1

EDJ-MED-4f4dd660-1
0.545

View
NC(=O)c1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-14f31916-2
0.545

View
NC(=O)c1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-acfe5bae-5
0.545

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Discussion:

Contributor: Jag Heer, UCB - Thu, 22 Apr 2021 09:22:00 +0000