Molecule Details

PET-UNK-ad758083-3 View Submission
COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21
MW: 425.11
Fraction sp3: 0.23
HBA: 5
HBD: 2
Rotatable Bonds: 6
TPSA: 89.55
cLogP: 3.13
Covalent Warhead: ✗
Covalent Fragment: ✗

Aliphatic long chain

Long aliphatic chain

COC1(C(=O)Nc2cncc3ccccc23)CCS(=O)(=O)c2ccc(Cl)cc21

MIC-UNK-ea4eb352-1

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

ALP-POS-f1807566-3

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

EDJ-MED-cf877e1d-2

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

PET-UNK-3bb57da2-3

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

ED_-GRI-5b13fbe2-72

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

PET-UNK-88d26eaf-1

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

PET-UNK-9bf1291a-1

View

CS(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-0d6841fa-3
0.849

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

ALP-POS-f1807566-3
0.769

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

PET-UNK-ad758083-4
0.650

View
CC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

RAL-THA-176e263b-4
0.612

View
CC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

MAT-POS-22e8b45a-2
0.612

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

PET-UNK-3bb57da2-3
0.612

View
CCC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

MAT-POS-22e8b45a-3
0.610

View
CCC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

RAL-THA-176e263b-1
0.610

View
O=C1NC[C@@](F)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

PET-UNK-407a74a5-8
0.602

View
CSC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2ccc(Cl)cc21

JOH-UNI-e398da21-1
0.600

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

PET-UNK-407a74a5-3
0.594

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

PET-UNK-ad758083-5
0.579

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

PET-UNK-f9b7ae87-5
0.577

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

PET-UNK-0d6841fa-7
0.575

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

PET-UNK-fe31e24a-3
0.571

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

PET-UNK-fe31e24a-4
0.571

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

PET-UNK-b38839dc-28
0.566

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

PET-UNK-f9b7ae87-8
0.566

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

PET-UNK-ad758083-1
0.565

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

PET-UNK-0d6841fa-4
0.559

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

PET-UNK-e9bc7c59-7
0.555

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

PET-UNK-b38839dc-29
0.551

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

PET-UNK-f9b7ae87-6
0.551

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

MIC-UNK-e8d6fb58-1
0.549

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

PET-UNK-ad758083-2
0.545

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

ED_-GRI-5b13fbe2-72
0.542

View
O=C(Nc1cncc2ccccc12)C1(OCCO)CCOc2ccc(Cl)cc21

RAL-THA-58fba2bc-4
0.542

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

PET-UNK-824b5c6a-2
0.537

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

PET-UNK-4d432d33-8
0.536

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

PET-UNK-4d432d33-3
0.536

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

PET-UNK-4d432d33-7
0.536

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

PET-UNK-4d432d33-4
0.536

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

PET-UNK-e9bc7c59-8
0.536

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

PET-UNK-f9b7ae87-9
0.532

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

PET-UNK-3bb57da2-1
0.532

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

EDJ-MED-015fb6b4-1
0.532

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

PET-UNK-0cc03aae-1
0.532

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

PET-UNK-4880b143-1
0.532

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

PET-UNK-f360ae44-7
0.530

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

PET-UNK-f360ae44-15
0.530

View
O=C(Nc1cncc2ccccc12)[C@]1(OCCOCCOC2CNC2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-62
0.530

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

EDG-MED-4c68219f-10
0.528

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

EDG-MED-4c68219f-16
0.527

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

PET-UNK-f9b7ae87-7
0.527

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

PET-UNK-e5587e5d-1
0.527

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

MAT-POS-89e65850-1
0.524

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

MIC-UNK-ea4eb352-3
0.524

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

MAT-POS-c7771779-2
0.524

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

MAT-POS-d8472c4f-3
0.524

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

PET-UNK-824b5c6a-1
0.523

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

PET-UNK-5d7c542f-4
0.523

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

PET-UNK-0cc03aae-4
0.522

View
CO[C@@]1(C(=O)Nc2cncc3sccc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-f9b7ae87-3
0.519

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

PET-UNK-49566573-1
0.518

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

ED_-GRI-5b13fbe2-48
0.518

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

PET-UNK-0cc03aae-3
0.518

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

ED_-GRI-5b13fbe2-29
0.518

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

ED_-GRI-5b13fbe2-33
0.518

View
O=C(Nc1cncc2ccccc12)[C@]1(OCCOC2CC2)CCOc2ccc(Cl)cc21

PET-UNK-3bb57da2-4
0.518

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

PET-UNK-f360ae44-8
0.517

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

PET-UNK-f360ae44-16
0.517

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

PET-UNK-f360ae44-6
0.517

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

PET-UNK-f360ae44-14
0.517

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

MAR-UCB-6ab2ec87-3
0.515

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

EDG-MED-0e5afe9d-3
0.514

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

EDJ-MED-d08626de-1
0.514

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

EDJ-MED-d08626de-2
0.514

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

PET-UNK-29afea89-2
0.514

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

MIC-UNK-ddc6ad53-2
0.513

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

PET-UNK-f360ae44-3
0.513

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

PET-UNK-f360ae44-5
0.513

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

PET-UNK-f360ae44-11
0.513

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

PET-UNK-f360ae44-13
0.513

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

PET-UNK-1abb40f2-3
0.509

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

PET-UNK-1b92fa34-5
0.509

View
CO[C@@]1(C(=O)Nc2cncc3cn[nH]c23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-f9b7ae87-2
0.509

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

PET-UNK-1abb40f2-1
0.509

View
N#CCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-0cc03aae-5
0.509

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

PET-UNK-0d6841fa-6
0.509

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

MIC-UNK-ddc6ad53-3
0.509

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

PET-UNK-5d7c542f-3
0.509

View
O=C1NC[C@H](CO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1

ED_-GRI-5b13fbe2-39
0.509

View
O=C(Nc1cncc2ccccc12)[C@]1(OCc2ccn[nH]2)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-57
0.509

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

PET-UNK-5d7c542f-5
0.509

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
0.509

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

PET-UNK-f360ae44-2
0.508

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

PET-UNK-f360ae44-10
0.508

View
COC1(C(=O)Nc2cncc3ccccc23)CCSc2ccc(Cl)cc21

MIC-UNK-ea4eb352-4
0.505

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

PET-UNK-c0891748-11
0.505

View
CO[C@@]1(C(=O)Nc2cncc3occc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-b38839dc-27
0.505

View
CO[C@@]1(C(=O)Nc2cncc3occc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-f9b7ae87-4
0.505

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

PET-UNK-c0891748-5
0.505

View
O=C(Nc1cncc2ccccc12)[C@]1(OCC2CC2)CCOc2ccc(Cl)cc21

MIC-UNK-5d22d78d-1
0.505

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

PET-UNK-0d6841fa-1
0.504

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

ED_-GRI-5b13fbe2-30
0.504

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

PET-UNK-0cc03aae-2
0.504

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

PET-UNK-f360ae44-9
0.504

View
O=C1OCCN1CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

CHO-MSK-5891c1ff-3
0.504

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

PET-UNK-f360ae44-1
0.504

View
CN(CCN)CCOCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-15
0.500

View

Discussion:

Contributor: Peter Kenny - Mon, 07 Jun 2021 11:03:14 +0000