Molecule Details

PET-UNK-fe31e24a-8 View Submission
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)C)cc23)CN(C)C(=O)c2ccc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)C)cc23)CN(C)C(=O)c2ccc(Cl)cc21
MW: 438.15
Fraction sp3: 0.26
HBA: 5
HBD: 1
Rotatable Bonds: 4
TPSA: 74.77
cLogP: 3.52
Covalent Warhead: ✗
Covalent Fragment: ✗

COc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-00c1612e-1

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O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MIC-UNK-91acba05-1

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CN(C)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

PET-UNK-d899bab6-1

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CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CN(C)C(=O)c2ccc(Cl)cc21

PET-UNK-e9bc7c59-10
0.811

View
COc1ccc2cncc(NC(=O)[C@]3(OC)CN(C)C(=O)c4ccc(Cl)cc43)c2c1

PET-UNK-fe31e24a-7
0.763

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)C)cc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-fe31e24a-4
0.673

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)S(C)(=O)=O)cc23)CN(C)C(=O)c2ccc(Cl)cc21

PET-UNK-e9bc7c59-12
0.651

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)CN(C)C(=O)c2ccc(Cl)cc21

PET-UNK-e9bc7c59-11
0.638

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)C)cc23)CCOc2ccc(Cl)cc21

PET-UNK-ee8352fa-1
0.573

View
COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(C)C(=O)c2ccc(Cl)cc21

PET-UNK-ad758083-4
0.565

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)C)cc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-7bb24635-1
0.557

View
CNC(=O)CN1CC(OC)(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

EDJ-MED-ce467fd5-3
0.554

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-e9bc7c59-7
0.545

View
CNC(=O)CN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-015fb6b4-1
0.536

View
CN1C[C@@](OCCS(C)(=O)=O)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-0d6841fa-4
0.536

View
CN1C[C@@H](C(=O)Nc2cncc3ccc(N(C)C)cc23)c2cc(Cl)ccc2C1=O

PET-UNK-fe31e24a-6
0.533

View
C#CCN1C[C@@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-3
0.527

View
C#CCN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-7
0.527

View
COC1(C(=O)Nc2cncc3ccccc23)CN(CC#N)C(=O)c2ccc(Cl)cc21

PET-UNK-4d432d33-8
0.527

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(CC#N)C(=O)c2ccc(Cl)cc21

PET-UNK-4d432d33-4
0.527

View
COc1ccc2cncc(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)c2c1

PET-UNK-fe31e24a-3
0.519

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccon2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-1
0.509

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccon2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-9
0.509

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-7
0.496

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccccn2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-8
0.496

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-15
0.496

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2ncco2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-14
0.496

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccccn2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-16
0.496

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2ncco2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-6
0.496

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-3
0.492

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2nncs2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-4
0.492

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2cccnn2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-5
0.492

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-11
0.492

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2nncs2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-12
0.492

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2cccnn2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-13
0.492

View
CO[C@@]1(C(=O)Nc2cncc3cnc(N(C)C)cc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-f9b7ae87-7
0.491

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccno2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-2
0.487

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccno2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-10
0.487

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)C)cc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-f9b7ae87-9
0.482

View
COC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

ALP-POS-f1807566-3
0.481

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

PET-UNK-a7639856-1
0.465

View
C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CN(C)C(=O)c2ccc(Cl)cc21

PET-UNK-407a74a5-4
0.464

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(C(C)=O)Cc2ccc(Cl)cc21

PET-UNK-9bf1291a-2
0.464

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21

PET-UNK-b566c0b0-8
0.461

View
COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cn1

PET-UNK-f9b7ae87-6
0.460

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-329a9ce9-6
0.457

View
COC1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

EDJ-MED-923a35c2-5
0.451

View
CO[C@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

EDJ-MED-841e0cf0-3
0.451

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

EDJ-MED-670ad2ee-3
0.451

View
CN(C)c1ccc2cncc(NC(=O)[C@@H]3CNC(=O)c4ccc(Cl)cc43)c2c1

PET-UNK-fe31e24a-2
0.450

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-1abb40f2-2
0.450

View
COC1(C(=O)Nc2cncc3ccccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-1abb40f2-4
0.450

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-09a29654-4
0.449

View
COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-f9b7ae87-8
0.447

View
COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-28
0.447

View
COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cc1Cl

PET-UNK-b38839dc-29
0.447

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-16
0.444

View
CO[C@@]1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

FRA-DIA-6238d354-1
0.443

View
COC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

EDJ-MED-923a35c2-1
0.443

View
COC1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-25
0.442

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-11
0.442

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(CC#N)Cc2ccc(Cl)cc21

PET-UNK-9bf1291a-4
0.440

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)S(C)(=O)=O)cc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-e9bc7c59-9
0.438

View
CN1C[C@@H](C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

PET-UNK-e9bc7c59-4
0.436

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)COc2ccc(Cl)cc21

MAR-UCB-6ab2ec87-3
0.435

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@](OC)(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-b1cef252-1
0.434

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(OC)(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-83a7b0a0-1
0.434

View
COc1ccc2cncc(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)c2c1

MAT-POS-96f51285-1
0.434

View
COc1ccc2cncc(NC(=O)[C@@]3(OC)CCOc4ccc(Cl)cc43)c2c1

MAT-POS-24589f88-1
0.434

View
COc1ccc2cncc(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)c2c1

EDJ-MED-611d11e7-7
0.434

View
CN1C[C@@](F)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-407a74a5-9
0.434

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(OC)(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-89bd6af1-4
0.434

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(C(C)=O)Cc2ccc(Cl)cc21

PET-UNK-9bf1291a-3
0.432

View
COC1(C(=O)Nc2cncc3ccccc23)CC(=O)Nc2ccc(Cl)cc21

MAT-POS-c7771779-2
0.432

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

EDJ-MED-611d11e7-4
0.432

View
COC1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

MAT-POS-a5ef2d74-2
0.432

View
COC1(C(=O)Nc2cncc3ccccc23)CC(=O)Nc2ccc(Cl)cc21

MAT-POS-89e65850-1
0.432

View
CO[C@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

MAT-POS-ec6d90b7-4
0.432

View
CNC(=O)CN1CC(C)(C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O

MAT-POS-a334828f-3
0.432

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21

PET-UNK-88d26eaf-1
0.431

View
COC1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21

EDJ-MED-cf877e1d-2
0.431

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-f9b7ae87-5
0.430

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1b92fa34-6
0.429

View
COC1(C(=O)Nc2cncc3ccc(Cl)cc23)CCCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-4
0.429

View
COC1(C(=O)Nc2cncc3ccc(OC(F)F)cc23)CCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-11
0.427

View
COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-ad758083-3
0.427

View
CN(C)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-25
0.427

View
CN(C)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

PET-UNK-d899bab6-1
0.427

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-e9bc7c59-8
0.425

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

PET-UNK-9bf1291a-1
0.421

View
COC1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

ALP-POS-5290f14d-1
0.421

View
COC1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

MIC-UNK-ea4eb352-2
0.421

View
CNC(=O)CN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

MIC-UNK-54748b58-2
0.420

View
COC1(C(=O)Nc2cncc3cc(Cl)ccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-14
0.420

View
CO[C@@]1(C(=O)Nc2cncc3cc(Cl)ccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-6
0.420

View
COC1(C(=O)Nc2cncc3ccc(S(N)(=O)=O)cc23)CCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-8
0.419

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-17
0.418

View
CO[C@@]1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

EDJ-MED-611d11e7-1
0.417

View
COC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

MAT-POS-96f51285-2
0.417

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

PET-UNK-f4e47ebd-25
0.417

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CN(C)C)Cc2ccc(Cl)cc21

PET-UNK-757f8bc8-4
0.417

View
COC1(C(=O)Nc2cncc3ccccc23)CC(=O)N(C)c2ccc(Cl)cc21

MAT-POS-f9802937-1
0.416

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

PET-UNK-03fd2068-10
0.415

View

Discussion:

Contributor: Peter Kenny - Sun, 27 Jun 2021 19:11:39 +0000