Molecule Details

DAR-DIA-076fb6ea-10 View Submission
Cc1ccncc1N(C#CC1CCCN1)C(=O)Cc1cccc(Cl)c1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
Cc1ccncc1N(C#CC1CCCN1)C(=O)Cc1cccc(Cl)c1
MW: 353.13
Fraction sp3: 0.3
HBA: 3
HBD: 1
Rotatable Bonds: 3
TPSA: 45.23
cLogP: 3.33
Covalent Warhead: ✗
Covalent Fragment: ✗

enamine

triple bond

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

DAR-DIA-5ff57136-1

View

O=C(Cc1cccc(Cl)c1)N(C#CC1CCCN1)c1cncc2ccccc12

DAR-DIA-076fb6ea-9
0.629

View
Cc1ccncc1N(C#CC#N)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-6
0.628

View
Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1

JAN-GHE-83b26c96-15
0.536

View
Cc1ccncc1N(C)C(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-1
0.536

View
Cc1ccncc1N(CC=O)C(=O)Cc1cccc(Cl)c1

PET-UNK-bbe8d7ff-1
0.517

View
Cc1ccncc1N(CC#N)C(=O)Cc1cccc(Cl)c1

PET-UNK-bbe8d7ff-2
0.500

View
Cc1ccncc1N(CC(F)(F)F)C(=O)Cc1cccc(Cl)c1

JOH-UNI-a38a7bdd-4
0.495

View
Cc1ccncc1N(N=C=S)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-16
0.495

View
C#CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

DAR-DIA-56cf811e-2
0.495

View
Cc1ccncc1N(CC1CC1F)C(=O)Cc1cccc(Cl)c1

JOH-UNI-a38a7bdd-9
0.484

View
Cc1ccncc1N(CC1(O)CC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-1
0.479

View
C=CC(=O)NN(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

JAN-GHE-d851b096-1
0.479

View
C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

DAR-DIA-076fb6ea-2
0.478

View
Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)C(=O)C(F)(F)F

JOH-UNI-a38a7bdd-3
0.478

View
Cc1ccncc1N(CC1(C#N)COC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-13
0.475

View
C=C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

DAR-DIA-076fb6ea-7
0.474

View
Cc1ccncc1N(C[C@]1(C)C[C@@]1(C)N)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-9
0.469

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Cc1ccncc1N(C[C@H](N)C(C)(C)O)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-6
0.469

View
Cc1ccncc1N(CC1CC1C(F)(F)F)C(=O)Cc1cccc(Cl)c1

JOH-UNI-a38a7bdd-8
0.465

View
Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)C(=O)C1CC1C(F)(F)F

JOH-UNI-a38a7bdd-7
0.465

View
Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)n1cnc(O)c1

BAR-COM-ebf5acce-2
0.464

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CC[C@@H](O)CN(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

BAR-COM-ebf5acce-3
0.463

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COc1c[nH]nc1N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

BAR-COM-ebf5acce-5
0.460

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Cc1ccncc1N(C(=O)/C=C/C(F)(F)F)C(=O)Cc1cccc(Cl)c1

DAR-DIA-56cf811e-6
0.459

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Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)c1cccc(N)n1

BAR-COM-ebf5acce-4
0.459

View
Cc1ccncc1N(C(=O)/C=C/C#N)C(=O)Cc1cccc(Cl)c1

DAR-DIA-56cf811e-4
0.459

View
Cc1ccncc1N(C[C@@H](O)CN)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-15
0.458

View
Cc1ccncc1N(CNc1ccon1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-12
0.455

View
Cc1ccncc1N(C(=O)/C=C/CN(C)C)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-13
0.455

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CC(=O)N1CCN(CC(=O)N(C(=O)Cc2cccc(Cl)c2)c2cnccc2C)CC1

VLA-UCB-05e51b3f-3
0.451

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Cc1ccncc1N(CCn1cccn1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-14
0.450

View
Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)c1ocnc1CO

BAR-COM-ebf5acce-8
0.446

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Cc1ccncc1N(CC[C@@H](N)CO)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-10
0.444

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COC(=O)/C=C/C(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

DAR-DIA-076fb6ea-4
0.440

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Cc1ccncc1N(C(=O)/C=C/CN1CCCCC1)C(=O)Cc1cccc(Cl)c1

DAR-DIA-076fb6ea-14
0.439

View
Cc1ccncc1N(C[C@]1(O)CCOC1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-11
0.437

View
Cc1ccncc1N(CNc1ncco1)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-7
0.427

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.380

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N#CC#CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-076fb6ea-5
0.377

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N#CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-5ecb6237-1
0.359

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CCCN(C(=O)Cc1cccc(Cl)c1)c1cccnc1

JAN-GHE-83b26c96-16
0.354

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Cc1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-67d4a29a-3
0.353

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Cc1ccncc1NC(=N)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-6
0.351

View
C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cccnc1

PET-UNK-e8c7a26f-2
0.351

View
Cc1ccncc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-7
0.349

View
CN(C(=O)Cc1cccc(Cl)c1)c1cncc2cccc(Cl)c12

MIC-UNK-67d4a29a-1
0.347

View
C=CC(=O)N(C(=O)Cc1cccc(OC2CC(=O)N2)c1)c1cnccc1C

TRY-UNI-69298daf-1
0.342

View
CN(C(=O)Cc1cccc(Cl)c1)[C@H]1CCCOC1

PET-UNK-f92d7c0c-7
0.340

View
Cc1cc(C(F)F)ncc1N(C(=O)Cc1cccc(Cl)c1)S(=O)(=O)F

JOH-UNI-50ce7ec3-6
0.340

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CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

VLA-UCB-05e51b3f-17
0.340

View
COC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-12d8d43f-2
0.340

View
O=C(Cc1cccc(Cl)c1)Nc1cnccn1

JAN-GHE-5a013bed-8
0.337

View
CN(C(=O)Cc1cccc(Cl)c1)[C@H]1CCOC1

PET-UNK-f92d7c0c-3
0.337

View
CN(C(=O)Cc1cccc(Cl)c1)c1cncc2cccc(F)c12

MIC-UNK-67d4a29a-2
0.337

View
CN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

MAT-POS-bb423b95-7
0.333

View
O=C(Cc1cccc(Cl)c1)NC1CCCNC1=O

MIC-UNK-4c7b8ba7-1
0.333

View
O=C1CC(NC(=O)Cc2cccc(Cl)c2)CCN1

ALP-POS-8b8a49e1-8
0.333

View
C#CC(=O)N1CCOc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c21

JOH-UNI-ee5ed7c8-12
0.330

View
C#CC(=O)N1CCOc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c21

JOH-UNI-3fc3434e-12
0.330

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CN(C(=O)Cc1cccc(Cl)c1)c1cncc2cccc(CC(F)(F)F)c12

JOH-UNI-ee5ed7c8-13
0.330

View
Cc1cc(CN(C(=O)Cc2cccc(Cl)c2)C(=O)NC2CC2)no1

TRY-UNI-9f475305-7
0.330

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CN(C(=O)Cc1cccc(Cl)c1)c1cncc2cccc(CC(F)(F)F)c12

JOH-UNI-3fc3434e-13
0.330

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

MAT-POS-bb423b95-4
0.330

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

ALP-POS-95b75b4d-5
0.330

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

ALP-POS-95b75b4d-8
0.330

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

SAM-UNK-2684b532-13
0.330

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

DAR-DIA-5ff57136-12
0.328

View
Cc1ccncc1CC(=O)N(Cc1cccc(Cl)c1)c1ccc(N(C)C)cc1

ALP-POS-75715966-4
0.327

View
N#CNN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-a692de38-1
0.327

View
C#CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-56cf811e-1
0.327

View
O=C(CCl)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

VLA-UCB-05e51b3f-15
0.327

View
O=C(CCl)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

PET-UNK-6c2be958-1
0.327

View
N#Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

MAK-UNK-6ca90168-23
0.327

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1O

ALP-POS-95b75b4d-6
0.326

View
O=C(Cc1cccc(Cl)c1)N(C(=O)C1CC1F)c1cncc2ccccc12

JOH-UNI-a38a7bdd-5
0.324

View
CC(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1

MAT-POS-bb423b95-5
0.323

View
Cc1ccncc1NC(=O)CCc1cccc(Cl)c1

ALP-POS-f13221e1-4
0.323

View
O=C(Cc1cccc(Cl)c1)Nc1cncn1C1CC1

PET-UNK-8df914d1-5
0.323

View
Cc1cncc(NC(=O)Cc2cccc(Cl)c2)c1C

PET-UNK-8df914d1-3
0.323

View
Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-15
0.323

View
O=C(Cc1cccc(Cl)c1)NC1CCNC1=O

MIC-UNK-42806bd5-1
0.323

View
O=C(Cc1cccc(Cl)c1)NC1CCNC1=O

ALP-POS-90e38439-2
0.323

View
O=C(Cc1cccc(Cl)c1)N[C@H]1CCNC1=O

MAT-POS-500ca5bf-2
0.323

View
O=C(Cc1cccc(Cl)c1)N(Cc1cnc[nH]1)c1cncc2ccccc12

ALP-UNI-44c99a80-1
0.321

View
COc1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-67d4a29a-4
0.321

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCN2

MAT-POS-14ad9fe9-1
0.321

View
O=C(Cc1cccc(Cl)c1)N(c1cnc(C(F)F)c2ccccc12)S(=O)(=O)F

JOH-UNI-50ce7ec3-4
0.321

View
O=C(Cc1cccc(Cl)c1)Nn1nncc1C1CC1

JAN-GHE-f4ca5a00-17
0.320

View
O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

MIC-UNK-42806bd5-2
0.319

View
O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

ALP-POS-90e38439-3
0.319

View
O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1

ALP-POS-8b8a49e1-5
0.319

View
C=C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-076fb6ea-8
0.318

View
C#CC(=O)c1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

JOH-UNI-ee5ed7c8-5
0.318

View
C#CC(=O)c1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

JOH-UNI-3fc3434e-5
0.318

View
O=C(Cc1cccc(Cl)c1)N(c1cncc2ccccc12)S(=O)(=O)F

JOH-UNI-50ce7ec3-2
0.318

View
Cc1ccncc1CC1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-18
0.317

View
CC1CCNC(=O)C1NC(=O)Cc1cccc(Cl)c1

MAT-POS-0bc33984-1
0.316

View
O=C(Cc1cccc(Cl)c1)N(C(=O)C1CC1C(F)(F)F)c1cncc2ccccc12

JOH-UNI-a38a7bdd-6
0.316

View
Cc1ccnc(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-2
0.316

View
C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

DAR-DIA-076fb6ea-1
0.315

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Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Sun, 15 Nov 2020 15:23:31 +0000