Molecule Details

JOH-UNI-99d163e5-6 View Submission
CO[C@@]1(C(=O)Nc2cnc(C(F)F)c3ccccc23)CCOc2ccc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CO[C@@]1(C(=O)Nc2cnc(C(F)F)c3ccccc23)CCOc2ccc(Cl)cc21
MW: 418.09
Fraction sp3: 0.24
HBA: 4
HBD: 1
Rotatable Bonds: 4
TPSA: 60.45
cLogP: 5.09
Covalent Warhead: ✗
Covalent Fragment: ✗

[2H]C([2H])([2H])O[C@@]1(C(=O)Nc2cnc(C(F)F)c3ccccc23)CCOc2ccc(Cl)cc21

JOH-UNI-99d163e5-5
0.767

View
CO[C@@]1(C(=O)Nc2cnc(F)c3ccccc23)CCOc2ccc(Cl)cc21

JOH-UNI-99d163e5-2
0.739

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

EDJ-MED-d08626de-1
0.663

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

PET-UNK-29afea89-2
0.663

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-0e5afe9d-3
0.663

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

EDJ-MED-d08626de-2
0.663

View
CO[C@@]1(C(=O)Nc2c(C(F)F)ncc3ccccc23)CCOc2ccc(Cl)cc21

JOH-UNI-99d163e5-8
0.646

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

MAT-POS-a5ef2d74-2
0.604

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

MAT-POS-ec6d90b7-4
0.604

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

EDJ-MED-611d11e7-4
0.604

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

ALF-EVA-82cf4849-11
0.604

View
COC1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2ccc(Cl)cc21

ALP-POS-6f6ae286-3
0.602

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2ccc(Cl)cc21

PET-UNK-5d7c542f-1
0.602

View
CO[C@@]1(C(=O)Nc2cnn(C)c2C(F)F)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-19
0.596

View
CO[C@@]1(C(=O)Nc2c(F)ncc3ccccc23)CCOc2ccc(Cl)cc21

JOH-UNI-99d163e5-4
0.592

View
COC1(C(=O)Nc2cncc3ccncc23)CCOc2ccc(Cl)cc21

MAT-POS-a5ef2d74-3
0.588

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CCOc2ccc(Cl)cc21

EDJ-MED-611d11e7-10
0.588

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CCOc2ccc(Cl)cc21

PET-UNK-f4e47ebd-17
0.588

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

MAT-POS-96f51285-1
0.586

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

PET-UNK-f4e47ebd-19
0.586

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

MAT-POS-24589f88-1
0.586

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

EDJ-MED-611d11e7-7
0.586

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

PET-UNK-b38839dc-19
0.580

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

PET-UNK-f4e47ebd-18
0.580

View
COC1(C(=O)Nc2cncc(N)c2C)CCOc2ccc(Cl)cc21

ALP-POS-5de921e7-1
0.574

View
COC1(C(=O)Nc2cnc(N)cc2C)CCOc2ccc(Cl)cc21

ALP-POS-5de921e7-5
0.574

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)C)cc23)CCOc2ccc(Cl)cc21

PET-UNK-ee8352fa-2
0.574

View
CO[C@@]1(C(=O)Nc2cncc3cnc(N(C)C)cc23)CCOc2ccc(Cl)cc21

PET-UNK-ee8352fa-3
0.574

View
O=C(Nc1cncc2ccccc12)[C@]1(OC(F)F)CCOc2ccc(Cl)cc21

PET-UNK-10c83c8b-1
0.570

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

PET-UNK-ee8352fa-1
0.570

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

ALP-POS-93b3621f-3
0.569

View
COC1(C(=O)Nc2cncc3cc(C(F)(F)F)ccc23)CCOc2ccc(Cl)cc21

ALP-POS-93b3621f-4
0.569

View
CO[C@@]1(C(=O)Nc2cncc3occc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-41
0.567

View
CO[C@@]1(C(=O)Nc2cncc3oncc23)CCOc2ccc(Cl)cc21

PET-UNK-0df12184-2
0.567

View
CO[C@@]1(C(=O)Nc2cncc3occc23)CCOc2ccc(Cl)cc21

PET-UNK-b38839dc-18
0.567

View
CO[C@@]1(C(=O)Nc2cncc3cccc(C)c23)CCOc2ccc(Cl)cc21

JOH-UNI-6e27fddc-1
0.566

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

EDJ-MED-611d11e7-1
0.564

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

PET-UNK-b38839dc-20
0.564

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

MAT-POS-96f51285-2
0.564

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

PET-UNK-a7639856-2
0.563

View
CO[C@@]1(C(=O)Nc2cncc3sccc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-24
0.561

View
CO[C@@]1(C(=O)Nc2cncc3sccc23)CCOc2ccc(Cl)cc21

PET-UNK-0df12184-5
0.561

View
CO[C@@]1(C(=O)Nc2cnn3cccc(Cl)c23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-16
0.561

View
[2H]C([2H])([2H])O[C@@]1(C(=O)Nc2cnc(F)c3ccccc23)CCOc2ccc(Cl)cc21

JOH-UNI-99d163e5-1
0.560

View
CO[C@@]1(C(=O)Nc2cncc3cc(C#N)ccc23)CCOc2ccc(Cl)cc21

PET-UNK-5d7c542f-2
0.559

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

EDG-MED-10fcb19e-1
0.558

View
CNS(=O)(=O)c1ccc2c(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)cncc2c1

EDJ-MED-6bf93aa8-1
0.558

View
CO[C@@]1(C(=O)Nc2cncc3sncc23)CCOc2ccc(Cl)cc21

PET-UNK-0df12184-1
0.556

View
COC1(C(=O)Nc2cncc3cc(S(=O)(=O)NO)ccc23)CCOc2ccc(Cl)cc21

MIC-UNK-7f86385f-1
0.552

View
CO[C@@]1(C(=O)Nc2cnn3cccc(F)c23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-40
0.550

View
CO[C@@]1(C(=O)Nc2cncc3cncnc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-20
0.550

View
CO[C@@]1(C(=O)Nc2cncc3[nH]ccc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-31
0.550

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

ALF-EVA-82cf4849-8
0.548

View
COC1(C(=O)Nc2cncc3ccc(-c4cn[nH]c4)cc23)CCOc2ccc(Cl)cc21

EDG-MED-10fcb19e-5
0.547

View
COC1(C(=O)Nc2cnccc2C(F)(F)F)CCOc2ccc(Cl)cc21

EDJ-MED-ee742daa-1
0.546

View
CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CCOc2ccc(Cl)cc21

PET-UNK-c761fc18-5
0.545

View
CO[C@@]1(C(=O)Nc2cncc3ccoc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-25
0.545

View
CO[C@@]1(C(=O)Nc2cncc3cnoc23)CCOc2ccc(Cl)cc21

PET-UNK-0df12184-4
0.545

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

PET-UNK-a7639856-1
0.543

View
CNS(=O)(=O)c1ccc2cncc(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)c2c1

EDG-MED-10fcb19e-3
0.543

View
COC1(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)CCOc2ccc(Cl)cc21

EDG-MED-10fcb19e-2
0.543

View
COC1(C(=O)Nc2cncc3cc(S(=O)(=O)NC(N)=O)ccc23)CCOc2ccc(Cl)cc21

MIC-UNK-7f86385f-2
0.542

View
COC1(C(=O)Nc2cncc3ccc(OC4COC4)cc23)CCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-12
0.542

View
CO[C@@]1(C(=O)Nc2cncc3cnsc23)CCOc2ccc(Cl)cc21

PET-UNK-0df12184-3
0.540

View
CO[C@@]1(C(=O)Nc2cnc(C)c3c2COC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-1
0.540

View
CO[C@@]1(C(=O)Nc2cnc(N)c3ncsc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-3
0.539

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

PET-UNK-824b5c6a-1
0.539

View
COC1(C(=O)Nc2cncc3cc(S(=O)(=O)N(C)C)ccc23)CCOc2ccc(Cl)cc21

EDJ-MED-1b46f08e-1
0.538

View
COC1(C(=O)Nc2cncc3ccc(C4COC4)cc23)CCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-13
0.538

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

PET-UNK-a7639856-3
0.537

View
CO[C@@]1(C(=O)Nc2cncn3cccc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-34
0.535

View
CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CCOc2ccc(Cl)cc21

PET-UNK-c761fc18-1
0.535

View
CO[C@@]1(C(=O)Nc2cncn3nccc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-36
0.535

View
CO[C@@]1(C(=O)Nc2cncc3oc(CN)cc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-13
0.534

View
CO[C@@]1(C(=O)Nc2cnn3cccc(CN)c23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-15
0.534

View
CO[C@@]1(C(=O)Nc2cncc3sc(C(N)=O)cc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-43
0.534

View
CO[C@@]1(C(=O)Nc2cnc(C)c3c2CCN(C)C3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-7
0.533

View
CO[C@@]1(C(=O)Nc2cnn3ccsc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-23
0.530

View
CO[C@@]1(C(=O)Nc2cnc(C)c3c2CCOC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-5
0.529

View
CO[C@@]1(C(=O)Nc2cncc3sc(CN)cc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-28
0.529

View
CNC(=O)NS(=O)(=O)c1ccc2c(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)cncc2c1

MIC-UNK-7f86385f-4
0.527

View
CO[C@@]1(C(=O)Nc2cncc(C3CC3)c2Cl)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-21
0.525

View
CO[C@@]1(C(=O)Nc2cncc3nccnc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-2
0.525

View
CO[C@@]1(C(=O)Nc2cncc3c2CC[C@@H]3O)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-27
0.525

View
CO[C@@]1(C(=O)Nc2cnnc3cccnc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-6
0.524

View
CNC(=O)N(C)S(=O)(=O)c1ccc2c(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)cncc2c1

MIC-UNK-7f86385f-5
0.523

View
CO[C@@]1(C(=O)Nc2cnn3cc(C)ccc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-32
0.520

View
CO[C@@]1(C(=O)Nc2cnc(C)c3c2CCNC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-4
0.519

View
O=C(Nc1cncc2ccccc12)[C@]1(OC2CC2)CCOc2ccc(Cl)cc21

PET-UNK-824b5c6a-3
0.519

View
COC1(C(=O)Nc2c[nH]c(=O)cc2C)CCOc2ccc(Cl)cc21

ALP-POS-5de921e7-6
0.515

View
COC1(C(=O)Nc2c(C)ccnc2N)CCOc2ccc(Cl)cc21

ALP-POS-5de921e7-3
0.515

View
CO[C@@]1(C(=O)Nc2cncc3c2COC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-22
0.515

View
COC1(C(=O)Nc2cncc3c2CCC3)CCOc2ccc(Cl)cc21

ALP-POS-e6e0c683-2
0.515

View
O=C(Nc1cncc2ccccc12)C1(OC(F)(F)F)CCOc2ccc(Cl)cc21

DAR-DIA-e7614d05-1
0.515

View
O=C(Nc1cncc2ccccc12)[C@]1(OC(F)(F)F)CCOc2ccc(Cl)cc21

DAR-DIA-e7614d05-2
0.515

View
O=C(Nc1cncc2ccccc12)C1(OC(F)(F)F)CCOc2ccc(Cl)cc21

ALP-POS-93b3621f-1
0.515

View
O=C(Nc1cncc2ccccc12)[C@@]1(OC(F)(F)F)CCOc2ccc(Cl)cc21

DAR-DIA-e7614d05-3
0.515

View
NC[C@H](F)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-40
0.514

View
NC[C@@H](F)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-41
0.514

View
COC1(C(=O)Nc2cncc3cc(S(=O)(=O)N(C)C(N)=O)ccc23)CCOc2ccc(Cl)cc21

MIC-UNK-7f86385f-3
0.514

View

Discussion:

Contributor: John Spencer, Uni of Sussex - Sat, 31 Jul 2021 13:05:40 +0000