Molecule Details

DAR-DIA-5ff57136-13 View Submission
C#CCN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
C#CCN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12
MW: 376.1
Fraction sp3: 0.18
HBA: 3
HBD: 0
Rotatable Bonds: 3
TPSA: 42.43
cLogP: 4.42
Covalent Warhead: ✗
Covalent Fragment: ✗

triple bond

triple_bond

O=C([C@@H]1CCOc2ccc(Cl)cc21)N(CC#CBr)c1cncc2ccccc12

DAR-DIA-5ff57136-17
0.811

View
O=C(C1CCOc2ccc(Cl)cc21)N(CC1CO1)c1cncc2ccccc12

VLA-UNK-4b5c0188-1
0.739

View
O=CCCN(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UNK-5c5a631c-2
0.723

View
O=C([C@@H]1CCOc2ccc(Cl)cc21)N(Cc1cnco1)c1cncc2ccccc12

ALP-UNI-44c99a80-3
0.701

View
O=C([C@@H]1CCOc2ccc(Cl)cc21)N(Cc1cnc[nH]1)c1cncc2ccccc12

ALP-UNI-44c99a80-2
0.694

View
O=C(C1CCOc2ccc(Cl)cc21)N(CCC(O)S(=O)(=O)O)c1cncc2ccccc12

VLA-UNK-5c5a631c-1
0.680

View
C#CC(C)(C)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-5ff57136-14
0.674

View
CN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

WIL-UCB-7ba4ac3a-2
0.670

View
CN(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

MAK-UNK-3875bbc8-2
0.670

View
O=C(C1CCOc2ccc(Cl)cc21)N(CCNC1CNC1)c1cncc2ccccc12

MAK-UNK-83e0a0b4-3
0.667

View
C#CC1(N(C(=O)[C@@H]2CCOc3ccc(Cl)cc32)c2cncc3ccccc23)CC1

DAR-DIA-5ff57136-15
0.660

View
C#CC(C)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-5ff57136-16
0.660

View
N#CN(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

PET-UNK-064639eb-6
0.660

View
N#CN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

PET-UNK-064639eb-3
0.660

View
CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-50c39ae8-1
0.656

View
CC(=O)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-05e51b3f-4
0.656

View
O=C(CCl)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-50c39ae8-6
0.653

View
O=C(CCl)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-05e51b3f-9
0.653

View
O=C([C@@H]1CCOc2ccc(Cl)cc21)N(N=C=S)c1cncc2ccccc12

DAR-DIA-5ff57136-18
0.639

View
N#CC#CN(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-5ff57136-10
0.636

View
O=CCC(=O)N(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UNK-5c5a631c-3
0.633

View
C=CC(=O)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-05e51b3f-10
0.629

View
C=CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-50c39ae8-7
0.629

View
C=CC(=O)N(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

MAT-POS-090737b9-1
0.629

View
C=C=CC(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-5ff57136-11
0.626

View
C=C(C#N)C(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-34f3ed0c-1
0.620

View
O=C(C1CCOc2ccc(Cl)cc21)N(NS(=O)(=O)F)c1cncc2ccccc12

JOH-UNI-ea72002d-7
0.610

View
O=C1C=CC(=O)N1N(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

JOH-UNI-ea72002d-1
0.604

View
O=C(c1ccco1)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-34f3ed0c-19
0.604

View
C=CS(=O)(=O)NN(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

JOH-UNI-ea72002d-6
0.598

View
O=C(c1c[nH]cn1)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

VLA-UCB-34f3ed0c-20
0.598

View
CN(C)C/C=C/C(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-5ff57136-19
0.590

View
O=C([C@@H]1CCOc2ccc(Cl)cc21)N(C#CC1CCCN1)c1cncc2ccccc12

DAR-DIA-5ff57136-12
0.589

View
COC(=O)/C=C/C(=O)N(C(=O)[C@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

MAT-POS-9db1e783-3
0.575

View
COC(=O)/C=C/C(=O)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-5ff57136-9
0.575

View
CC(=O)N1CCN(CC(=O)N(C(=O)[C@H]2CCOc3ccc(Cl)cc32)c2cncc3ccccc23)CC1

VLA-UCB-05e51b3f-7
0.564

View
CC(=O)N1CCN(CC(=O)N(C(=O)[C@@H]2CCOc3ccc(Cl)cc32)c2cncc3ccccc23)CC1

VLA-UCB-50c39ae8-4
0.564

View
COC(=O)CN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

JOH-UNI-21fd6073-3
0.549

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

MAT-POS-b3e365b9-1
0.531

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-15
0.531

View
O=C(Nc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

MAT-POS-f7918075-1
0.531

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

MAT-POS-b3e365b9-2
0.531

View
O=C(Oc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-2
0.525

View
O=C(Cc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-1
0.525

View
O=C(NNc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-4
0.515

View
CN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

ALF-EVA-a24cc7ce-2
0.505

View
O=C(CN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12)ON1C(=O)CCC1=O

JOH-UNI-21fd6073-4
0.505

View
C=C(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

NIR-WEI-acbd6416-2
0.500

View
N#CCN(C(=O)CCN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12)S(=O)(=O)c1ccccc1

JOH-UNI-21fd6073-2
0.500

View
C=C(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

FRA-DIA-a1f3a927-1
0.500

View
N#CCN(C(=O)CN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12)S(=O)(=O)c1ccccc1

JOH-UNI-21fd6073-1
0.496

View
Cc1ccc2c(c1)C(C(=O)N(C)c1cncc3ccccc13)CCO2

MAK-UNK-3875bbc8-1
0.495

View
O=C(C1CCOc2cc(Cl)ccc21)N(Cc1c[nH]c(=O)[nH]c1=O)c1cncc2ccccc12

ALP-POS-6d96567b-2
0.491

View
CC#CC(=O)N(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

NIR-THE-af15c15d-1
0.491

View
O=C(C1CCOc2cc(Cl)ccc21)N(CCc1c[nH]c(=O)[nH]c1=O)c1cncc2ccccc12

NIR-THE-5be8b355-1
0.487

View
C=C(F)C(=O)N(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

NIR-THE-2069301b-1
0.486

View
Cc1ncc2ccccc2c1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-dc2b944c-10
0.481

View
C=CC(=O)N(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

MAT-POS-e69ad64a-2
0.476

View
C=CC(=O)N(C(=O)[C@@H]1COc2ccc(Cl)cc21)c1cncc2ccccc12

NIR-THE-47736cde-2
0.476

View
C=CC(=O)N(C(=O)[C@H]1COc2ccc(Cl)cc21)c1cncc2ccccc12

NIR-THE-47736cde-1
0.476

View
Cc1cc(CCN(C(=O)C2CCOc3cc(Cl)ccc32)c2cncc3ccccc23)c[nH]c1=O

ALP-POS-a0a4abd7-9
0.475

View
O=C(C1CCOc2cc(Cl)ccc21)N(CCc1ccc[nH]c1=O)c1cncc2ccccc12

ALP-POS-a0a4abd7-6
0.475

View
O=C(C1CCOc2ccc(Cl)cc21)C(c1cncc2ccccc12)N1C(=O)C=CC1=O

JOH-UNI-ea72002d-3
0.473

View
CCCCc1ccc2c(c1)C(C(=O)N(CCNC1CNC1)c1cncc3ccccc13)CCO2

MAK-UNK-83e0a0b4-4
0.471

View
Cn1cc(CCN(C(=O)C2CCOc3cc(Cl)ccc32)c2cncc3ccccc23)c(=O)[nH]c1=O

ALP-POS-a0a4abd7-8
0.463

View
O=C(Nc1nncc2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-UNI-1b27fa5e-2
0.457

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCCOc2ccc(Cl)cc21

ALF-EVA-5b152d2f-1
0.457

View
CN(C(=O)C1CCOc2ccccc21)c1cncc2ccccc12

MAK-UNK-3875bbc8-3
0.455

View
CC(C)N(C(=O)[C@@H]1CCOc2cc(F)c(Cl)cc21)c1cncc2ccccc12

BEN-DND-d1eb1f41-17
0.454

View
O=C(Nc1c(Br)ncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-dc2b944c-9
0.453

View
O=C(Nc1c(O)ncc2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-UNI-f51e3bbc-3
0.453

View
O=C(C1CCOc2ccc(Cl)cc21)N(CCNC1CNC1)c1cncc2cc(CN3CCNCC3)ccc12

MAK-UNK-83e0a0b4-2
0.452

View
O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-696356e4-1
0.452

View
O=C(Nc1cncc2ccncc12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-4f474d93-2
0.452

View
O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-7
0.452

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCOc2ccc(Cl)cc21

EDG-MED-5d232de5-1
0.452

View
O=C(Nc1cncc2ccncc12)[C@H]1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-3
0.452

View
O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2ccc(Cl)cc21

EDG-MED-5d232de5-2
0.452

View
O=C1C=CC(=O)N1C(F)(C(=O)C1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

JOH-UNI-ea72002d-4
0.451

View
C[C@H]1CCOc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

ALF-EVA-5b152d2f-6
0.449

View
O=C(Nc1cncc2ccc(CO)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-82da25a3-2
0.449

View
Cn1c(=O)[nH]cc(CCN(C(=O)C2CCOc3cc(Cl)ccc32)c2cncc3ccccc23)c1=O

ALP-POS-a0a4abd7-7
0.448

View
N#Cc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

BEN-DND-c852c98b-1
0.444

View
O=C(O)Cc1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

MAK-UNK-8be7dca9-8
0.440

View
COc1ncc2ccccc2c1NC(=O)C1CCOc2ccc(Cl)cc21

JOH-UNI-f51e3bbc-4
0.440

View
O=C(O)c1ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2c1

MAK-UNK-8be7dca9-7
0.439

View
COC(=O)/C=C/C(=O)N(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-b4e9dd8d-6
0.439

View
COC(=O)/C=C/C(=O)N(C(=O)[C@H]1COc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-b4e9dd8d-3
0.439

View
COC(=O)/C=C/C(=O)N(C(=O)[C@@H]1COc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-b4e9dd8d-1
0.439

View
O=C(Nc1cncc2ccc(O)cc12)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-4
0.438

View
O=C(Nc1cncc2ccc(O)cc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-ba7e64f2-1
0.438

View
O=C(NC1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

ALF-EVA-a24cc7ce-6
0.434

View
O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-f7918075-2
0.431

View
O=C(Nc1cncc2ccccc12)[C@@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-1
0.431

View
O=C(Nc1cncc2ccccc12)[C@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-2
0.431

View
O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-bbbbc21a-2
0.431

View
O=C(Nc1cncc2ccc(C(F)F)cc12)C1CCOc2ccc(Cl)cc21

BEN-DND-c852c98b-7
0.431

View
Cc1ccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2c1

ALF-EVA-5b152d2f-2
0.430

View
O=C(O)c1ccc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

MAK-UNK-8be7dca9-9
0.430

View
C=CC(=O)N(C(=O)[C@H]1c2cc(Cl)ccc2OC[C@@H]1C)c1cncc2ccccc12

DAR-DIA-5ff57136-2
0.429

View

Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Wed, 11 Nov 2020 21:20:28 +0000