Molecule Details

PET-UNK-9b23ef84-13 View Submission
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(c2ncon2)Cc2cc(F)c(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(c2ncon2)Cc2cc(F)c(Cl)cc21
MW: 453.1
Fraction sp3: 0.18
HBA: 7
HBD: 1
Rotatable Bonds: 4
TPSA: 93.38
cLogP: 3.91
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Nc1cncc2ccccc12)C1CNCc2ccc(Cl)cc21

BEN-DND-f2e727cd-5

View
CC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-2

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

PET-UNK-9bf1291a-3

View
O=C(Nc1cncc2ccccc12)[C@@H]1CNCc2ccc(Cl)cc21

MAT-POS-3ccb8ef6-1

View

CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(c2ncon2)Cc2ccc(Cl)cc21

PET-UNK-9b23ef84-12
0.782

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(c2nnco2)Cc2cc(F)c(Cl)cc21

PET-UNK-9b23ef84-5
0.706

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(c2ncno2)Cc2cc(F)c(Cl)cc21

PET-UNK-9b23ef84-9
0.706

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(C(C)=O)Cc2cc(F)c(Cl)cc21

PET-UNK-9b23ef84-1
0.680

View
CO[C@]1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

EDJ-MED-841e0cf0-2
0.654

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

EDJ-MED-670ad2ee-2
0.654

View
COC1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

MIC-UNK-ea4eb352-10
0.654

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Cc2cc(F)c(Cl)cc21

PET-UNK-1b92fa34-7
0.559

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(c2nnco2)Cc2ccc(Cl)cc21

PET-UNK-9b23ef84-4
0.552

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(c2ncno2)Cc2ccc(Cl)cc21

PET-UNK-9b23ef84-8
0.552

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(C)Cc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-12
0.550

View
CO[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2cc(F)c(Cl)cc21

MAT-POS-993cdc78-1
0.541

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2cc(F)c(Cl)cc21

MAT-POS-993cdc78-2
0.541

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2cc(F)c(Cl)cc21

ALP-POS-fe871b40-11
0.541

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

PET-UNK-9bf1291a-3
0.536

View
CO[C@]1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2cc(Cl)c(Cl)cc21

EDJ-MED-841e0cf0-1
0.536

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2cc(Cl)c(Cl)cc21

EDJ-MED-670ad2ee-1
0.536

View
COC1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2cc(Cl)c(Cl)cc21

MIC-UNK-ea4eb352-6
0.536

View
CC1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

MAT-POS-64942dd0-4
0.536

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)COc2cc(F)c(Cl)cc21

VLA-UNK-a5257d84-1
0.527

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

PET-UNK-03fd2068-10
0.526

View
COC1(C(=O)Nc2cncc3ccccc23)CCSc2cc(F)c(Cl)cc21

MIC-UNK-ea4eb352-12
0.523

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

EDJ-MED-b1cef252-1
0.522

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

MAT-POS-83a7b0a0-1
0.522

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

MAT-POS-89bd6af1-4
0.522

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(c2ncon2)Cc2cc(F)c(Cl)cc21

PET-UNK-9b23ef84-15
0.521

View
COC1(C(=O)Nc2cncc3ccccc23)CCNc2cc(F)c(Cl)cc21

MIC-UNK-ea4eb352-11
0.513

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCNc2cc(F)c(Cl)cc21

NIR-THE-3fc2bec4-1
0.513

View
COC1(C(=O)Nc2cncc3ccccc23)CCNc2cc(F)c(Cl)cc21

ALP-POS-fe871b40-12
0.513

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

PET-UNK-9bf1291a-5
0.513

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

PET-UNK-f4e47ebd-29
0.513

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

PET-UNK-9bf1291a-1
0.509

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

MIC-UNK-ea4eb352-2
0.509

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

ALP-POS-5290f14d-1
0.509

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CC(=O)Oc2ccc(Cl)cc21

PET-UNK-c0891748-5
0.504

View
COC1(C(=O)Nc2cncc3ccccc23)CC(=O)Oc2ccc(Cl)cc21

PET-UNK-c0891748-11
0.504

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

PET-UNK-03fd2068-11
0.504

View
COC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

EDJ-MED-923a35c2-2
0.500

View
CO[C@@]1(C(=O)Nc2cncc3cnccc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

PET-UNK-f4e47ebd-28
0.500

View
COCCS(=O)(=O)N1Cc2ccc(Cl)cc2[C@](OC)(C(=O)Nc2cncc3ccccc23)C1

PET-UNK-757f8bc8-3
0.492

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

EDJ-MED-cf877e1d-2
0.492

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

PET-UNK-88d26eaf-1
0.492

View
COC1(C(=O)Nc2cncc3ccccc23)CCS(=O)(=O)c2cc(F)c(Cl)cc21

MIC-UNK-ea4eb352-9
0.491

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2cc(Cl)c(Cl)cc21

EDJ-MED-37aac4bd-1
0.491

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2cc(Cl)c(Cl)cc21

MAT-POS-78e1d523-3
0.491

View
CO[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2cc(Cl)c(Cl)cc21

EDJ-MED-d08626de-3
0.491

View
CO[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2cc(Cl)c(Cl)cc21

MAT-POS-78e1d523-4
0.491

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2cc(Cl)c(Cl)cc21

EDJ-MED-d08626de-4
0.491

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2cc(Cl)c(Cl)cc21

EDJ-MED-d08626de-5
0.491

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

PET-UNK-1abb40f2-4
0.487

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

PET-UNK-1abb40f2-2
0.487

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

EDG-MED-0e5afe9d-3
0.487

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

EDJ-MED-d08626de-2
0.487

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

EDJ-MED-d08626de-1
0.487

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

PET-UNK-29afea89-2
0.487

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

MAR-UCB-6ab2ec87-3
0.486

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

MAT-POS-89e65850-1
0.482

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

MAT-POS-c7771779-2
0.482

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

PET-UNK-f360ae44-1
0.480

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

PET-UNK-f360ae44-9
0.480

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

PET-UNK-f360ae44-3
0.476

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

PET-UNK-f360ae44-11
0.476

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

PET-UNK-757f8bc8-4
0.475

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-1
0.474

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-15
0.474

View
COc1cc2c(NC(=O)[C@]3(OC)CN(S(C)(=O)=O)Cc4cc(F)c(Cl)cc43)cncc2cn1

PET-UNK-f4e47ebd-30
0.472

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)N2CC(C#N)C2)Cc2ccc(Cl)cc21

PET-UNK-6da3dcd8-5
0.468

View
CNC(=O)CN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

DAR-DIA-9f765dc6-13
0.467

View
CNC(=O)CN1C[C@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

DAR-DIA-9f765dc6-14
0.467

View
COc1cc2cncc(NC(=O)[C@]3(OC)CN(S(C)(=O)=O)Cc4cc(F)c(Cl)cc43)c2cn1

PET-UNK-f4e47ebd-31
0.467

View
CNC(=O)CN1C[C@@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

DAR-DIA-9f765dc6-15
0.467

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

MAT-POS-f9802937-1
0.466

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Oc2ccc(Cl)cc21

PET-UNK-c0891748-3
0.466

View
COC1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Oc2ccc(Cl)cc21

PET-UNK-c0891748-9
0.466

View
COC1(C(=O)Nc2cncc3ccccc23)CCSc2cc(Cl)c(Cl)cc21

MIC-UNK-ea4eb352-8
0.465

View
COC(C)(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@](OC)(C(=O)Nc2cncc3ccccc23)C1

PET-UNK-757f8bc8-2
0.464

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

PET-UNK-f360ae44-10
0.461

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

PET-UNK-f360ae44-2
0.461

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ncc(Cl)cc21

PET-UNK-c0891748-1
0.461

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2ncc(Cl)cc21

EDJ-MED-37aac4bd-5
0.461

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2ncc(Cl)cc21

PET-UNK-c0891748-7
0.461

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2ncc(Cl)cc21

ALP-POS-fe871b40-7
0.461

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CNCc2cc(Cl)c(Cl)cc21

BEN-DND-a02b439d-13
0.461

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

PET-UNK-757f8bc8-1
0.460

View
O=C(Nc1cncc2ccccc12)[C@@H]1CN(c2ncon2)Cc2ccc(Cl)cc21

PET-UNK-9b23ef84-14
0.459

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

PET-UNK-4d432d33-4
0.459

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

PET-UNK-4d432d33-7
0.459

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

PET-UNK-4d432d33-8
0.459

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

PET-UNK-4d432d33-3
0.459

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(F)cc21

MAT-POS-932d1078-3
0.457

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

PET-UNK-1b92fa34-5
0.457

View
COC1(C(=O)Nc2cncc3ccccc23)CCNc2ccc(Cl)cc21

MAT-POS-d8472c4f-3
0.457

View
COC1(C(=O)Nc2cncc3ccccc23)CCNc2ccc(Cl)cc21

MIC-UNK-ea4eb352-3
0.457

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(F)cc21

EDJ-MED-37aac4bd-4
0.457

View
CO[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(F)cc21

MAT-POS-932d1078-2
0.457

View
COC1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21

MAT-POS-83a7b0a0-2
0.457

View
COC1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21

MAT-POS-89bd6af1-2
0.457

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

PET-UNK-f360ae44-14
0.457

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21

PET-UNK-6da3dcd8-8
0.457

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

PET-UNK-f360ae44-6
0.457

View

Discussion:

Contributor: Peter Kenny - Fri, 16 Apr 2021 11:05:23 +0000