Molecule Details

DAR-DIA-842b4336-18 View Submission
Cc1ccc(NC(=O)Cc2cc3cccnc3[nH]2)s1
3-aminopyridine-like Made Check Availability on Manifold
Molecular Properties
SMILES:
Cc1ccc(NC(=O)Cc2cc3cccnc3[nH]2)s1
MW: 271.345
Fraction sp3: 0.14
HBA: 3
HBD: 2
Rotatable Bonds: 3
TPSA: 57.78
cLogP: 3.11402
Covalent Warhead: ✗
Covalent Fragment: ✗
Order Status
Ordered: 2020-03-31
Synthesis Location: enamine
Shipped: 2020-06-10

O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20

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O=C(Cc1cc2cccnc2[nH]1)Nc1ccc(Cl)s1

DAR-DIA-842b4336-17
0.738

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N#Cc1ccc(NC(=O)Cc2cc3cccnc3[nH]2)s1

DAR-DIA-842b4336-19
0.721

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O=C(Cc1cc2cccnc2[nH]1)Nc1ccsc1

DAR-DIA-842b4336-24
0.594

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Cc1cnc(NC(=O)Cc2cc3cccnc3[nH]2)o1

DAR-DIA-842b4336-21
0.583

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O=C(Cc1cc2cccnc2[nH]1)Nc1ncc(Cl)o1

DAR-DIA-842b4336-22
0.569

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Cn1cc(NC(=O)Cc2cc3cccnc3[nH]2)cn1

DAR-DIA-842b4336-23
0.562

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N#Cc1cnc(NC(=O)Cc2cc3cccnc3[nH]2)o1

DAR-DIA-842b4336-20
0.532

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Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-3
0.351

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Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-12
0.304

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Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-14
0.277

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O=C(Cc1cncc2ccccc12)Nc1ccc(Cl)s1

NAU-LAT-2fed8305-8
0.273

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COc1cc(NC(=O)Cc2c[nH]c3ncccc23)cc(OC)c1

MAR-TRE-3159af1a-33
0.267

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Cc1cc(CC(=O)Nc2cnccc2C)[nH]n1

EDJ-MED-c9f55a56-1
0.265

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Cc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1

ALV-UNI-7ff1a6f9-45
0.264

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N#Cc1cnc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-7
0.264

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Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

JAN-GHE-83b26c96-14
0.261

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Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

ALP-POS-95b75b4d-3
0.261

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Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

DAR-DIA-0cde14eb-76
0.261

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Cc1ncccc1NC(=O)C[C@]1(C(=O)Nc2cccnc2C)CCNC1

MAR-TRE-7f7bb9f0-95
0.258

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CCc1nc(C)c(CC(=O)N(C)Cc2ccc3ncccc3c2)c(=O)[nH]1

MAR-TRE-c8530538-89
0.257

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Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.256

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CCNc1ccc(C#N)c(NC(=O)Cc2c[nH]c3ncccc23)c1

ANT-DIA-3c79be55-3
0.253

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N#Cc1ccccc1NC(=O)Cc1c[nH]c2ncccc12

ANT-DIA-3c79be55-1
0.250

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccnc12

MAT-POS-bb423b95-2
0.250

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O=C(Cc1c[nH]c2ncccc12)NCc1cccc(Cl)c1

TRY-UNI-1fd04853-5
0.250

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Cc1cccc(CC(=O)Nc2cccnc2C#N)c1

AGN-NEW-c7b24fe3-3
0.250

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CC(CC(=O)O)NC(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-9
0.250

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CCC(C(=O)Cc1c[nH]c2ncccc12)C(O)N(C)C

MAK-UNK-b1917cc8-5
0.250

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Cc1cnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-20
0.250

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Cc1nc2ccc(NC(=O)CSc3ncccc3C#N)cc2[nH]1

MAR-TRE-6c5ef77a-55
0.248

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CCC(F)(F)c1cccc(CC(=O)Nc2cnccc2C)c1

DAR-DIA-0cde14eb-77
0.247

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Cc1ccncc1NC(=O)Cc1ccccc1-c1ccccn1

THO-SYG-cc9e9a11-2
0.247

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CCC(CC)(CC(=O)O)NC(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-8
0.247

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Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

ALP-POS-95b75b4d-9
0.247

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C=Cc1ncccc1NC(=O)Cc1cccc(C)c1

AGN-NEW-c7b24fe3-2
0.247

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N#Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-14
0.247

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O=C(Cc1cccc(Cl)c1)Nc1ccns1

PET-UNK-158bee2a-2
0.247

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Cc1cccc(NC(=O)NCCC(=O)NCc2ccccn2)c1

AAR-UNI-c25c2f1e-98
0.245

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Cc1cc(=O)[nH]c(CCNC(=O)Cc2ncccc2C)n1

MAR-TRE-c8530538-35
0.245

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Cc1ccncc1NC(=O)Cc1nc2ncccc2o1

GAB-REV-70cc3ca5-11
0.245

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N#Cc1ccc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-8
0.244

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O=C(Cc1cccnc1)Nc1cc(Cl)cnc1O

BEN-DND-61647d40-17
0.244

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Cc1cc2nc(SCC(=O)Nc3cccnc3Cl)n(C)c(=O)c2[nH]1

MAR-TRE-7f7bb9f0-23
0.243

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N#Cc1cccc(NC(=O)Cc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-1
0.242

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N#Cc1cccc(CNC(=O)Cc2c[nH]c3ncccc23)c1

TRY-UNI-1fd04853-6
0.242

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C=CC(=O)Nc1c(Cl)cccc1CC(=O)Nc1cccnc1C

AGN-NEW-cce853d0-2
0.242

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O=C(Cc1ccc2ccccc2c1)Nc1cc(C(F)(F)F)ccn1

ALV-UNI-7ff1a6f9-46
0.242

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Cc1ccncc1NC(=O)Cc1cccc(C(C)(F)F)c1

DAR-DIA-0cde14eb-79
0.242

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O=C(Cc1c[nH]c2ncccc12)Nc1cccnc1

KAL-WAB-eb347ebe-1
0.241

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O=C(Cc1c[nH]c2ncccc12)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-12
0.239

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O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cccnc12

EDJ-MED-c8e7a002-14
0.239

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Cc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-26
0.239

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Cc1nnc(CC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-3
0.238

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Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-16
0.238

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Cc1ccncc1NC(=O)Cc1ccsc1

MIH-UNI-6b9ca91a-1
0.238

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N#Cc1ccccc1NC(=O)Cc1cccnc1

ANT-DIA-3c79be55-2
0.238

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Cc1cc2c(=O)[nH]c(CSCC(=O)Nc3cccnc3)nc2s1

MAR-TRE-04c86cea-96
0.238

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1-c1ccccn1

THO-SYG-cc9e9a11-4
0.238

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N#Cc1cncc(NC(=O)Cc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-2
0.237

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O=C(Cc1csc2nccn12)Nc1nc2ccccc2s1

WIL-UNI-2a57d06c-21
0.237

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Cc1ccncc1NC(=O)Nc1ccc(OC2CC(=O)N2)s1

TRY-UNI-bbd40bb4-6
0.237

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N#Cc1ccnc(CNC(=O)Cc2c[nH]c3ncccc23)c1

TRY-UNI-1fd04853-10
0.237

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Cc1ccncc1NC(=O)Cc1ccc2[nH]ncc2c1

VLA-UCB-00f2c2b3-2
0.237

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Cc1ccncc1NC(=O)Cc1nc2ccccc2[nH]1

GAB-REV-70cc3ca5-9
0.237

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C#Cc1ncccc1NC(=O)Cc1cccc(C)c1

AGN-NEW-c7b24fe3-6
0.236

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Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1

EDG-MED-0da5ad92-13
0.235

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Cc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-27
0.235

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

EDJ-MED-49816e9b-2
0.235

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Cc1[nH]ncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-21
0.235

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Cc1cc2nc(SCC(=O)Nc3cccnc3Cl)[nH]c(=O)c2[nH]1

MAR-TRE-7f7bb9f0-42
0.235

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CC(=O)N[C@@H](Cc1c[nH]c2ncccc12)C(=O)NCc1cccc(Cl)c1

NIC-BIO-3276ca7f-6
0.235

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O=C(Cc1ccccc1-c1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-6
0.234

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Cc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1

EDJ-MED-b24713dc-3
0.234

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O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1

TRY-UNI-1fd04853-9
0.234

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Cc1ccncc1NC(=O)Cc1ccc2[nH]ccc2c1

VLA-UCB-00f2c2b3-1
0.234

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Cc1csc(NC(=O)CSc2ncccc2C#N)n1

MAR-TRE-6c5ef77a-14
0.234

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N#Cc1cc(NC(=O)Cc2cncc3ccccc23)cc(Oc2cccnc2)c1

ERI-UCB-ce40166b-12
0.234

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Cc1cc2c(=O)[nH]c(CSCC(=O)NCc3cccnc3)nc2s1

MAR-TRE-fd17a9b8-80
0.233

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Cc1[nH]ncc1CC(=O)Nc1cccc(Cl)c1

MIC-UNK-66895286-3
0.233

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Cc1ccncc1NC(=O)CNC(=O)c1ccc2nc[nH]c2c1

GAB-REV-70cc3ca5-5
0.232

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COc1ccc(CC(=O)Nc2cccc3cnccc23)c(OC)c1

UNK-UNK-2ede4078-22
0.232

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O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.232

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Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.232

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COC(=O)c1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

JOH-UNI-61f30276-4
0.232

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CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-1
0.232

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CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

PET-SGC-175e168c-1
0.232

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Cc1cc(=O)[nH]c(CCNC(=O)CCc2cccnc2)n1

MAR-TRE-c8530538-17
0.232

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CC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-29f4a211-1
0.232

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Cc1ccncc1NC(=O)Cc1cccc(C#N)c1

TRY-UNI-714a760b-20
0.231

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Cc1ccncc1NC(=O)CN(C)S(=O)(=O)c1cccc2cccnc12

GAB-REV-70cc3ca5-8
0.230

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Cc1ccncc1NC(=O)Cc1cccc(I)c1

JAN-GHE-83b26c96-13
0.230

View
Cc1ccncc1CC(=O)Nc1cccc(Cl)c1

EDJ-MED-49816e9b-1
0.230

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.230

View
Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.230

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N#Cc1cncc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-6
0.230

View
N#Cc1cccc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-4
0.230

View
Cc1ccncc1NC(=O)Cc1cccc(CO)c1

EDJ-MED-e58735b6-2
0.230

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Cc1cn2nc(NCc3ccc4ncccc4c3)sc2n1

WIL-UNI-2a57d06c-33
0.229

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N#Cc1ccc(CNC(=O)Cc2c[nH]c3ncccc23)nc1

TRY-UNI-1fd04853-12
0.229

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C=CC(=O)Nc1c(C)cccc1CC(=O)Nc1cccnc1Cl

AGN-NEW-cce853d0-1
0.229

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Discussion:

Contributor: Daren Fearon, Diamond Light Source Ltd - Mon, 16 Mar 2020 18:45:23 +0000