Molecule Details

LON-WEI-af038623-8 View Submission
C=CC(=O)Nc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1
3-aminopyridine-like Ordered Check Availability on Manifold
Molecular Properties
SMILES:
C=CC(=O)Nc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1
MW: 331.13
Fraction sp3: 0.05
HBA: 3
HBD: 2
Rotatable Bonds: 5
TPSA: 71.09
cLogP: 3.54
Covalent Warhead: ✔️
Covalent Fragment: ✗
Order Status
Ordered: 2020-06-15
Synthesis Location: enamine
Shipped: synthesis in progress

Cc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1

ALV-UNI-7ff1a6f9-45
0.603

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

ALV-UNI-7ff1a6f9-46
0.600

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COc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1

ALV-UNI-7ff1a6f9-47
0.579

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C=CC(=O)Nc1ccc(O)c(C(=O)NC[C@@H](O)c2ccc3ccccc3c2)c1

JUA-UNI-a9dfaed1-7
0.343

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C=CC(=O)NC(C(=O)NCc1ccc2ccccc2c1)c1cccnc1

NIM-UNI-bb9030bf-8
0.340

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Cc1ccnc2[nH]c(Cc3ccc4ccccc4c3)nc12

ALV-UNI-7ff1a6f9-48
0.311

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OCc1ccncc1-c1cc(Cc2ccc3ccccc3c2)ccn1

WAR-XCH-b0339bbe-15
0.309

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N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2ccccc2c1

MAR-TRE-e86a56b5-77
0.297

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C=CC(=O)Nc1cccc(CN2CCN(c3ccccn3)CC2)c1

SAD-SAT-f0a2747f-4
0.296

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C=CC(=O)NCc1cc2ccccc2cn1

LON-WEI-af038623-2
0.289

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C=CC(=O)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-9
0.287

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C=CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-10dfa458-3
0.287

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C=CC(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-2
0.280

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O=C(Cc1cccc(Cl)c1)Nc1cnccn1

JAN-GHE-5a013bed-8
0.279

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Cn1ccc2ccc(CC(=O)Nc3cncc4ccccc34)cc21

ALP-POS-f13221e1-1
0.277

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O=C(Cc1cccc(Cl)c1)Nc1cc2nccn2cn1

JIN-POS-6dc588a4-17
0.274

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O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.273

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1ccc2ccccc2c1)c1cccnc1

NIM-NMI-8bb27a2b-9
0.272

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C=CC(=O)Nc1cncc2ccccc12

LON-WEI-af038623-3
0.268

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c1ccc2cc(Cc3cc(CCc4cn[nH]c4)ccn3)ccc2c1

WAR-XCH-bdd24732-33
0.268

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O=C(Cc1ccc(Cl)c(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-9
0.268

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O=C(Cc1cccc(C(F)(F)F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-31
0.268

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc2ccccc2c1)c1cccnc1

NIM-NMI-8bb27a2b-26
0.268

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C=CC(=O)N(C(=O)Cc1ccc(Cl)c(Cl)c1)c1cncc2ccccc12

MAT-POS-e69ad64a-3
0.267

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccc2c1

ALP-POS-3b848b35-3
0.266

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O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2ccccc12

MAT-POS-23a8a11a-1
0.266

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O=C(Cc1cccc(C(F)(F)F)c1)Nc1cnccc1C(=O)O

JOH-UNI-abfda500-7
0.263

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O=C(O)[C@H](Cc1ccc(O)cc1)/N=C/c1ccc2ccccc2c1

MAR-TRE-e86a56b5-25
0.263

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NC(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

ANN-UNI-98d2bf15-3
0.261

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NC(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-abfda500-5
0.261

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O=C(Cc1cncc2ccccc12)Nc1cccc(Cl)c1

PET-UNK-8922bd3c-1
0.260

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

ALP-POS-95b75b4d-8
0.258

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

SAM-UNK-2684b532-13
0.258

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Cc1ccncc1NC(=O)Cc1ccc2[nH]ncc2c1

VLA-UCB-00f2c2b3-2
0.258

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O=C(Cc1cncc2ccccc12)Nc1cccc(Oc2cccnc2)c1

ERI-UCB-ce40166b-4
0.257

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1ccnc(NC(C)(C)C)c1)c1cccnc1

ERI-UCB-fbdd3ea1-28
0.256

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1O

ALP-POS-95b75b4d-6
0.256

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

JAN-GHE-83b26c96-14
0.255

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

MAT-POS-bb423b95-5
0.255

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

ALP-POS-95b75b4d-3
0.255

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

DAR-DIA-0cde14eb-76
0.255

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Cc1ccncc1NC(=O)Cc1ccc2[nH]ccc2c1

VLA-UCB-00f2c2b3-1
0.255

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O=C(Cc1cc(Cl)ccn1)Nc1cncc2ccccc12

PET-UNK-3c72d439-1
0.255

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O=C(Cc1cccc(Cl)c1)Nc1c(C(F)F)ncc2ccccc12

JOH-UNI-6fede743-2
0.255

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Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl

RAL-THA-2d450e86-8
0.255

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O=C(Cc1ccc(F)c(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-6
0.255

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COc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-11
0.255

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C=CC(=O)Nc1ccc(Cl)c(C#N)c1

DAV-IMP-59dd6621-1
0.253

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C=CC(=O)Nc1cccc(C(=O)N2CCSCC2)c1

JOO-IND-6372a4f3-1
0.253

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Cc1ccncc1NC(=O)Cc1cccc(I)c1

JAN-GHE-83b26c96-13
0.253

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1
0.253

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O=C(Cc1cccc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-10
0.253

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NS(=O)(=O)c1cccc(C2(Cc3ccc4ccccc4c3)CCCCC2)c1

WAR-XCH-b0339bbe-5
0.253

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

DAR-DIA-076fb6ea-1
0.252

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

VLA-UCB-05e51b3f-16
0.252

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O=C(Cc1cccc(Br)c1)Nc1cncc2ccccc12

PET-UNK-c9c1e0d8-1
0.250

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Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-13
0.250

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O=C(Cc1cccc([N+](=O)[O-])c1)Nc1cccc2cnccc12

UNK-UNK-2ede4078-51
0.250

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COc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

PET-UNK-8df914d1-1
0.248

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COc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-00c1612e-1
0.248

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N#Cc1cccc(CC(=O)Nc2cnccc2CN)c1

SAD-SAT-24589cd1-8
0.247

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O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2ccncc12

VLA-UNK-82501c2c-2
0.247

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(=O)O

JOH-UNI-abfda500-4
0.247

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CC(=O)Nc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-4
0.245

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CC(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-22
0.245

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COc1ccc2cccc(CC(=O)Nc3c(F)ccnc3F)c2c1

BAR-COM-0f94fc3d-39
0.245

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccncc12

MAT-POS-f7918075-5
0.245

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COc1cccc(CC(=O)Nc2cnccc2C)c1

EDJ-MED-e58735b6-1
0.245

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

AGN-NEW-c7b24fe3-1
0.245

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C=CC(=O)Nc1ccccc1Nc1cnccc1C

LON-WEI-af038623-7
0.244

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O=C(Cc1cc(Cl)cc(NCc2ccc(Br)cc2)c1)Nc1cncc2ccccc12

LON-WEI-9739a092-7
0.243

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O=C(Cc1cccc(C2(Cl)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-47
0.243

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O=C(Cc1ccccc1-c1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-6
0.242

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N#Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-12
0.242

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N#Cc1cccc(CC(=O)Nc2cnccc2[N+](=O)[O-])c1

SAD-SAT-24589cd1-1
0.242

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CS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(C#N)c1

SAD-SAT-24589cd1-3
0.242

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CNc1cccc(CC(=O)Nc2cnccc2C2CC2)c1

ALP-POS-95b75b4d-10
0.242

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NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1

OLE-CAR-5b17bec5-6
0.242

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

SAD-SAT-24589cd1-5
0.242

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

AGN-NEW-c7b24fe3-2
0.242

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COc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-4
0.242

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C=CC(=O)Nc1cnccc1C#N

MAK-UNK-6ca90168-28
0.241

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COCc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-39
0.240

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(CO)cc12

MAT-POS-90fd5f68-40
0.240

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Cc1ccncc1NC(=O)Cc1ccc2nc[nH]c2c1

GAB-REV-70cc3ca5-18
0.240

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O=C(Cc1cc(F)c(F)c(Cl)c1)Nc1cncc2ccccc12

VLA-UNK-9a7dc93f-1
0.240

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N#Cc1cccc(NC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-23aa0b97-19
0.240

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C#Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-c9c1e0d8-2
0.240

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

JOH-UNI-61f30276-4
0.240

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NS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

ALP-POS-95b75b4d-7
0.240

View
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2cnccc12

VLA-UNK-82501c2c-1
0.240

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

TRY-UNI-714a760b-20
0.240

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

DAR-DIA-23aa0b97-4
0.239

View
Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.239

View
Cc1ccncc1NC(=O)Cc1cccc(CO)c1

EDJ-MED-e58735b6-2
0.239

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.239

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O=C(Cc1cncc2ccccc12)Nc1cccc(OC2CC(=O)N2)c1

ERI-UCB-ce40166b-1
0.239

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

KEI-TRE-d5e2018a-73
0.238

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CS(C)(=O)=Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-27
0.238

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C=CC(=O)N(C(=O)Cc1ccc(Cl)cc1)c1cncc2ccccc12

PET-UNK-e8c7a26f-1
0.238

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Discussion:

Contributor: London Lab, Weizmann Institute - Mon, 15 Jun 2020 19:24:25 +0000