Molecule Details

EDJ-MED-211392e3-2 View Submission
COC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CCS(=O)(=O)c2ccc(Cl)cc21
3-aminopyridine-like Ordered Check Availability on Manifold
Molecular Properties
SMILES:
COC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CCS(=O)(=O)c2ccc(Cl)cc21
MW: 494.04
Fraction sp3: 0.24
HBA: 7
HBD: 1
Rotatable Bonds: 4
TPSA: 119.5
cLogP: 2.95
Covalent Warhead: ✗
Covalent Fragment: ✗
Order Status
Ordered: 2021-10-29
Synthesis Location: enamine
Shipped: synthesis in progress

Activated haloaromatics

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

PET-UNK-4b4f2bb7-5
0.753

View
COC1(C(=O)Nc2cncc3cc(F)ccc23)CCS(=O)(=O)c2ccc(Cl)cc21

ALP-POS-6f6ae286-2
0.753

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

EDJ-MED-211392e3-3
0.753

View
CO[C@@]1(C(=O)Nc2cncc3cc(C#N)ccc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-ab76d8f6-1
0.729

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

PET-UNK-4b4f2bb7-7
0.705

View
CC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CCS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-70ab3faf-2
0.705

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

MIC-UNK-ea4eb352-1
0.702

View
CO[C@@]1(C(=O)Nc2cncc3cnccc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-4b4f2bb7-9
0.702

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

EDJ-MED-211392e3-1
0.702

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

PET-UNK-09a29654-5
0.693

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

PET-UNK-6e612674-3
0.684

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

PET-UNK-6e612674-11
0.684

View
COc1cc2cncc(NC(=O)[C@]3(OC)CCS(=O)(=O)c4ccc(Cl)cc43)c2cn1

PET-UNK-4b4f2bb7-3
0.673

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

PET-UNK-6e612674-15
0.670

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

PET-UNK-6e612674-7
0.670

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

PET-UNK-4b4f2bb7-6
0.660

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

PET-UNK-4b4f2bb7-8
0.660

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

PET-UNK-09a29654-6
0.657

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

PET-UNK-7bb24635-2
0.653

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

PET-UNK-7bb24635-3
0.650

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

PET-UNK-09a29654-4
0.644

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

PET-UNK-4b4f2bb7-2
0.634

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

PET-UNK-7bb24635-1
0.634

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

PET-UNK-ab76d8f6-6
0.622

View
CO[C@@]1(C(=O)Nc2cncc3sncc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-ab76d8f6-2
0.616

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

PET-UNK-b38839dc-30
0.616

View
CO[C@@]1(C(=O)Nc2cncc3oncc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-ab76d8f6-3
0.616

View
CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-4b4f2bb7-1
0.604

View
CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-4b4f2bb7-4
0.600

View
CO[C@@]1(C(=O)Nc2cncc3cnsc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-ab76d8f6-4
0.600

View
CO[C@@]1(C(=O)Nc2cncc3cnoc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-ab76d8f6-5
0.600

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

PET-UNK-b78139fa-14
0.590

View
CO[C@]1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CCOc2cc(F)c(Cl)cc21

EDJ-MED-93390d0c-3
0.571

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

PET-UNK-ad758083-5
0.570

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

PET-UNK-0d6841fa-5
0.569

View
CC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

MAT-POS-c88128cb-14
0.567

View
CN1CC(C)(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2S1(=O)=O

EDG-MED-b8f93667-4
0.562

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

MIC-UNK-7f86385f-1
0.556

View
CNC(=O)C1(N2CC(C)(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3cc(Cl)ccc3S2(=O)=O)CC1

EDJ-MED-b2a1399d-2
0.555

View
COCCN1CC(C)(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2S1(=O)=O

EDG-MED-b8f93667-2
0.549

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

EDJ-MED-6bf93aa8-1
0.546

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

PET-UNK-b78139fa-15
0.539

View
CC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CN(CC2CC2)S(=O)(=O)c2ccc(Cl)cc21

EDG-MED-b8f93667-6
0.536

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

PET-UNK-022eab87-2
0.535

View
CO[C@@]1(C(=O)Nc2cncc3cnccc23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-18
0.535

View
CN(c1ccc2c(NC(=O)C3(C)CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1)S(C)(=O)=O

EDJ-MED-70ab3faf-3
0.532

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

PET-UNK-6e612674-4
0.532

View
COC1(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-12
0.532

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

MIC-UNK-7f86385f-2
0.532

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

EDJ-MED-1b46f08e-1
0.527

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

PET-UNK-6e612674-2
0.524

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

PET-UNK-6e612674-10
0.524

View
CNC(=O)C(C)(C)N1CC(C)(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2S1(=O)=O

EDJ-MED-b2a1399d-1
0.522

View
CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2S1(=O)=O

EDJ-MED-c3ea9889-3
0.522

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

MIC-UNK-ea4eb352-5
0.519

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-93390d0c-2
0.519

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

PET-UNK-6e612674-8
0.518

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

PET-UNK-6e612674-16
0.518

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

MIC-UNK-7f86385f-4
0.518

View
CC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CN(CC2COC2)S(=O)(=O)c2ccc(Cl)cc21

EDG-MED-b8f93667-8
0.518

View
COc1cc2cncc(NC(=O)[C@]3(OC)CS(=O)(=O)c4ccc(Cl)cc43)c2cn1

PET-UNK-b78139fa-12
0.514

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

PET-UNK-6e612674-6
0.514

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

PET-UNK-6e612674-14
0.514

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

PET-UNK-6e612674-1
0.509

View
COC1(C(=O)Nc2cncc3cc(F)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-9
0.509

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

MIC-UNK-ea4eb352-9
0.509

View
CC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CN(CC(=O)NC2CC2)S(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-dac03e7f-2
0.508

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

MIC-UNK-7f86385f-3
0.504

View
CC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CN(CC(=O)NCC#N)S(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-dac03e7f-1
0.504

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

PET-UNK-b78139fa-16
0.500

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

PET-UNK-b78139fa-17
0.500

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

MIC-UNK-7f86385f-5
0.500

View
CS(=O)(=O)c1ccc2c(NC(=O)C34CC(C3)Oc3ccc(Cl)cc34)cncc2c1

EDJ-MED-c3ea9889-5
0.500

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

PET-UNK-6e612674-5
0.500

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

PET-UNK-6e612674-13
0.500

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

EDG-MED-10fcb19e-2
0.491

View
CC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CN(CC(=O)NC2COC2)S(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-dac03e7f-3
0.488

View
CC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CN(CC(=O)NCC(F)(F)F)S(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-dac03e7f-4
0.488

View
O=C(Nc1cncc2cc(F)ccc12)[C@]1(F)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-407a74a5-16
0.486

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

PET-UNK-407a74a5-11
0.482

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

PET-UNK-b78139fa-11
0.481

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

PET-UNK-5d7c542f-1
0.473

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

ALP-POS-6f6ae286-3
0.473

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CNS(=O)(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-f9b78f78-1
0.472

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

PET-UNK-1abb40f2-3
0.472

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

PET-UNK-1abb40f2-1
0.472

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

EDJ-MED-70ab3faf-1
0.472

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

MAT-POS-96f51285-2
0.468

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

EDJ-MED-611d11e7-1
0.468

View
CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-10
0.463

View
CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-13
0.458

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

PET-UNK-5d7c542f-2
0.451

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

ALP-POS-93b3621f-4
0.447

View
CS(=O)(=O)c1ccc2c(N3CCC4(CCS(=O)(=O)c5ccc(Cl)cc54)C3=O)cncc2c1

EDJ-MED-94fddcec-5
0.447

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

PET-UNK-a7639856-2
0.443

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2cc(F)c(Cl)cc21

PET-UNK-03fd2068-8
0.442

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-6
0.442

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b566c0b0-1
0.442

View

Discussion:

Contributor: Ed J Griffen, MedChemica Consultancy Ltd - Fri, 29 Oct 2021 13:06:53 +0000