Molecule Details

COM-UCB-1ef4e90e-12 View Submission
Cc1[nH]c2ncnc(NC(=O)Cc3noc4ccccc34)c2c1C
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
Cc1[nH]c2ncnc(NC(=O)Cc3noc4ccccc34)c2c1C
MW: 321.12
Fraction sp3: 0.18
HBA: 5
HBD: 2
Rotatable Bonds: 3
TPSA: 96.7
cLogP: 2.9
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7136683958
MolPort: MolPort-028-789-924

Cc1[nH]c2ncnc(NC(=O)c3cc4ccccc4c(=O)o3)c2c1C

COM-UCB-8c7d23dc-12
0.473

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Cc1[nH]c2ncnc(NC(=O)c3cccc4c3oc(=O)n4C)c2c1C

COM-UCB-8c7d23dc-18
0.394

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CN(C(=O)Cc1noc2ccccc12)c1ccc(NC(=O)OC(C)(C)C)cc1

AAR-POS-8a4e0f60-9
0.378

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Cc1[nH]c2ncnc(NC(=O)C3CCN(c4ccc(Cl)cn4)CC3)c2c1C

COM-UCB-8c7d23dc-16
0.363

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CC(C)(NC(=O)Cc1noc2ccc(F)cc12)c1cccc(Cl)c1Cl

JUL-TUD-06b2044f-26
0.330

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O=C(Cc1cccc(Cl)c1)Nc1noc2ccccc12

JIN-POS-6dc588a4-8
0.323

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CCN(Cc1cccc(-c2ccncc2)c1)C(=O)Cc1noc2ccccc12

AAR-POS-8a4e0f60-2
0.308

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O=C(CCc1cc(=O)[nH]c2ccccc12)Nc1ncnc2[nH]cnc12

VLA-UCB-38f570bb-1
0.308

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O=C(NCc1noc2ccccc12)N(Cc1cccs1)c1ccc(F)cc1

AAR-POS-8a4e0f60-3
0.305

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O=C(NCc1noc2ccccc12)c1ccccc1OCC1CC1

BAR-COM-4e090d3a-43
0.297

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O=C(Cc1cccc(Cl)c1)Nc1ncnc2ccccc12

JIN-POS-6dc588a4-7
0.265

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O=C(NCc1noc2ccc(F)cc12)c1cncnc1

MAR-TRE-e82e6c98-95
0.263

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O=C(Cc1cc(Cl)c(F)cc1Cl)Nc1ncnc2c(F)c(F)cc(F)c12

JUL-TUD-06b2044f-19
0.245

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Cc1cc(NC(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)no1

MAR-TRE-fd17a9b8-55
0.243

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O=C(NCc1cc(=O)[nH]c2ccccc12)c1cncnc1

MAR-TRE-92684b97-53
0.240

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COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)noc2c1

EDJ-MED-c8e7a002-1
0.238

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O=C(Cc1cccc(Cl)c1)Nc1noc2cccnc12

JIN-POS-6dc588a4-15
0.235

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O=C(Cc1cccc(Cl)c1)Nc1noc2cnccc12

JIN-POS-6dc588a4-16
0.235

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O=C(Cc1cccc(Cl)c1)Nc1onc2ccccc12

VLA-UNK-4cf5aa07-2
0.235

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NC(=O)c1cccc(NC(=O)NCc2noc3ccc(F)cc23)c1

WIL-UNI-1faa9b10-47
0.234

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O=C(Cc1nnc(O)c2ccccc12)Nc1cccnc1

MAR-TRE-74c6519b-55
0.232

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Cc1noc(C)c1NC(=O)Cc1cccc(Cl)c1Cl

JAG-UCB-a3ef7265-9
0.232

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COc1ccc(Cl)cc1CC(=O)Nc1cc(=O)[nH]c2ccccc12

MAT-POS-3b92565d-4
0.231

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COc1ccc(Cl)cc1CC(=O)Nc1cc(=O)[nH]c2ccccc12

MAT-POS-e1b5ac6b-2
0.231

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

NAU-LAT-a5c7d7cb-10
0.230

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

EDJ-MED-c8e7a002-11
0.230

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COC(=O)C(Cc1coc2ccccc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-27
0.229

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O=C(Cc1cccc(Cl)c1)Nc1noc2ncccc12

JIN-POS-6dc588a4-2
0.228

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Cc1ccc2occ(CC(=O)Nc3cncc4ccccc34)c2c1

BAR-COM-0f94fc3d-47
0.227

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O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1

CUN-WAB-25b584ee-2
0.226

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Cn1nc(NC(=O)Cc2cccc(Cl)c2)c2ccccc21

NAU-LAT-a5c7d7cb-11
0.225

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O=C(Cc1cccc(Cl)c1)Nc1cc(=O)[nH]c2ccccc12

MAT-POS-e1b5ac6b-1
0.225

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O=C(Cc1cccc(Cl)c1)Nc1cc(=O)[nH]c2ccccc12

ROB-UNI-daaf9793-1
0.225

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O=C(NC(Cc1coc2ccccc12)C(=O)O)c1cncnc1

MAR-TRE-92684b97-5
0.223

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Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-27
0.223

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

EDG-MED-0da5ad92-21
0.221

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CCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-bb7ffe78-1
0.219

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O=C(COc1ccccc1F)Nc1ncnc2[nH]cnc12

COM-UCB-8c7d23dc-1
0.219

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O=C(Cc1ccccc1O)Nc1cncc2ccccc12

MAK-UNK-919546f0-4
0.219

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Cc1nn(C)c2[nH]nc(NC(=O)Cc3cccc(Cl)c3)c12

EDJ-MED-c8e7a002-6
0.217

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Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-13
0.216

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O=C(Cc1cnc(O)c2ccccc12)Nc1cccc(Cl)c1

MIC-UNK-66895286-5
0.216

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CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O

GER-UNI-9e096ee1-1
0.215

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Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1

RAL-THA-2d450e86-3
0.214

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CC(NC(=O)c1cncnc1)c1coc2ccccc12

MAR-TRE-8190bb11-98
0.214

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O=C(Nc1cccc(Cl)c1)Nc1ncnc2[nH]ncc12

JAG-UCB-cedd89ab-6
0.214

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Cc1c(N)cncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-2
0.213

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CN(c1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12)S(C)(=O)=O

MIC-UNK-df9dcda8-2
0.212

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Cc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-38
0.212

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O=C(Cc1ccc(F)cc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-7
0.212

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccc(F)cc12

EDJ-MED-c8e7a002-9
0.212

View
O=C(Cc1cccc(Cl)c1)Nc1c(O)cnc2ccccc12

JIN-POS-6dc588a4-21
0.212

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O=C(Cc1cccc(Cl)c1)Nc1cnc(C(F)F)c2ccccc12

JOH-UNI-6fede743-1
0.212

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O=C(NNc1nc2ccccc2o1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-4
0.211

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N#CCNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O

MAR-TRE-0fda4e82-3
0.210

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O=C(NS(=O)(=O)c1coc2ccccc12)c1cncnc1

MAR-TRE-4f781e27-54
0.210

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COc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-23
0.210

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Cc1ccc(CC(=O)Nc2cncc3ccccc23)cc1Cl

RAL-THA-2d450e86-8
0.210

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CCOC(=O)c1c(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)oc2ccccc12

CHO-MSK-6e55470f-17
0.209

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Cn1ccc2ccc(CC(=O)Nc3cncc4ccccc34)cc21

ALP-POS-f13221e1-1
0.209

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COc1cc(Cl)cc(CC(=O)Nc2cc(=O)[nH]c3ccccc23)c1

MAT-POS-3b92565d-5
0.209

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O=c1cc(CSc2ncnc3[nH]cnc23)c2ccccc2[nH]1

MAR-TRE-f5c2d31c-86
0.209

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O=C(NCc1c(Cl)oc2ccccc12)c1cncnc1

MAR-TRE-4f781e27-100
0.208

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CC(C)C(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-26
0.207

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O=C(Nc1ncccc1O)c1conc1CCl

MAR-TRE-a78003aa-55
0.206

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

MIC-UNK-66895286-3
0.206

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O=C(Cc1cc(Cl)co1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-9
0.206

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O=C(Cc1cccc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-10
0.206

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CCOC(=O)C(NC(=O)c1cncnc1)c1c[nH]c2ccccc12

MAR-TRE-66ac689e-52
0.206

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O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cccc(Cl)c1F

UNK-UNK-2ede4078-70
0.206

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CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O

MAR-UCB-195bc32d-45
0.206

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CC(C(N)=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

MAT-POS-281d2ee9-1
0.205

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O=C(O)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O

MAR-UCB-195bc32d-9
0.204

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COc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-39
0.204

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Cc1cc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)no1

LON-WEI-4d77710c-9
0.204

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Cc1cc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)no1

LON-WEI-5e7d1b3e-9
0.204

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COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-69
0.204

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CCOc1ccccc1OC1CCN(C(=O)c2c(C)c(=O)[nH]c3ccccc23)C1

MAT-POS-590ac91e-45
0.203

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O=C(O)CNC(=O)Cc1c[nH]c2ccccc12

MAR-UCB-195bc32d-22
0.202

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O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12

MAT-POS-3cc264b0-1
0.202

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O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12

EDJ-MED-50fe53e8-1
0.202

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

DAR-DIA-842b4336-21
0.202

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-29
0.202

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CCOc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-fce787c2-1
0.202

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-3b92565d-1
0.202

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COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-1
0.202

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CN(c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1)S(C)(=O)=O

MAT-POS-90fd5f68-28
0.202

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CC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-27
0.202

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CC(=O)NCc1cccc(NC(=O)Cc2cncnc2)c1

RAL-MED-2de63afb-12
0.200

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O=C(Cc1cccc(Cl)c1)Nc1nccc2[nH]ncc12

MAT-POS-199e2e7c-2
0.200

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CCC(C)C(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-21
0.200

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N=Nc1ccccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-65
0.200

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Cc1ccncc1NC(=O)Cc1nc2ccccc2[nH]1

GAB-REV-70cc3ca5-9
0.200

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Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

MAT-POS-afd4d4fd-1
0.200

View
Cc1c(N)cncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-3
0.200

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Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-12
0.200

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

JOH-UNI-3fc3434e-11
0.200

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Cc1c(Cl)cccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-20
0.200

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N#Cc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-24
0.200

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

JOH-UNI-ee5ed7c8-11
0.200

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Discussion:

Contributor: Computational Chemistry, UCB - Mon, 10 Aug 2020 13:41:44 +0000