Molecule Details

MAR-TRE-9d18ae8c-62 View Submission
CC(NC(=O)c1cncnc1)c1cccc(NC(=O)Cc2ccccc2F)c1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CC(NC(=O)c1cncnc1)c1cccc(NC(=O)Cc2ccccc2F)c1
MW: 378.15
Fraction sp3: 0.14
HBA: 4
HBD: 2
Rotatable Bonds: 6
TPSA: 83.98
cLogP: 3.29
Covalent Warhead: ✗
Covalent Fragment: ✗

CC(=O)Nc1cccc(C(C)NC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-72
0.632

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CC(NC(=O)c1cncnc1)c1cccc(NC(=O)c2ccccc2)c1

MAR-TRE-9d18ae8c-9
0.590

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CC(NC(=O)c1cncnc1)c1cccc(NS(C)(=O)=O)c1

MAR-TRE-799db12b-73
0.537

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CC(NC(=O)c1cncnc1)c1cccc(S(=O)(=O)N(C)C)c1

MAR-TRE-66ac689e-22
0.448

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CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-27
0.448

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CC(NC(=O)c1cncnc1)c1cccc(-n2cccn2)c1

MAR-TRE-66ac689e-45
0.433

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CC(NC(=O)c1cncnc1)c1cccc(N2CCNC2=O)c1

MAR-TRE-799db12b-36
0.426

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COc1ccc(C(C)NC(=O)c2cncnc2)cc1C(=O)O

MAR-TRE-799db12b-32
0.420

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CC(NC(=O)c1cncnc1)c1cccc(N2CCCC2=O)c1

MAR-TRE-799db12b-49
0.406

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CC(NC(=O)c1cncnc1)c1cccc(N2CCOC2=O)c1

MAR-TRE-799db12b-45
0.406

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CC(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-16
0.391

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CC(NC(=O)c1cncnc1)c1ccc2c(c1)CC(=O)N2

MAR-TRE-4f781e27-59
0.387

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CC(NC(=O)c1cncnc1)c1ccc2[nH]c(=O)[nH]c2c1

MAR-TRE-799db12b-100
0.385

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COc1ccc(C(C)NC(=O)c2cncnc2)cc1Cn1cccn1

MAR-TRE-a9136c7b-13
0.384

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CC(NC(=O)c1cncnc1)c1coc2c(F)cccc12

MAR-TRE-66ac689e-77
0.383

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CC(C)CC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-54
0.383

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CC(NC(=O)c1cncnc1)c1ccc2c(c1)NC(=O)CO2

MAR-TRE-a9136c7b-19
0.381

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CC(NC(=O)c1cncnc1)c1ccc(S(C)(=O)=O)cc1

MAR-TRE-8190bb11-5
0.372

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CCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-37
0.370

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CC(NC(=O)c1cncnc1)c1ccc2[nH]c(=O)oc2c1

MAR-TRE-799db12b-82
0.368

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CCC(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-30
0.365

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CNC(=O)C(NC(=O)c1cncnc1)c1ccc(F)c(F)c1

MAR-TRE-799db12b-55
0.363

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O=C(NC(c1cccnc1)c1ccc(F)c(F)c1)c1cncnc1

MAR-TRE-4f781e27-68
0.362

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CC(NC(=O)c1cncnc1)c1ccc(S(=O)(=O)N(C)C)cc1

MAR-TRE-66ac689e-3
0.356

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O=C(NC(c1cccc(F)c1)c1ccccn1)c1cncnc1

MAR-TRE-92684b97-18
0.354

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O=C(CNC(=O)c1cncnc1)Nc1cccc(Br)c1

MAR-TRE-4f781e27-43
0.352

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CCCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-53
0.351

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COc1cccc(C(NC(=O)c2cncnc2)c2cccnc2)c1

MAR-TRE-4f781e27-20
0.351

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O=C(NC(C(=O)O)c1cccc(I)c1)c1cncnc1

MAR-TRE-92684b97-17
0.348

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O=C(NC(C(=O)O)c1cccc(Br)c1)c1cncnc1

MAR-TRE-92684b97-35
0.348

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COC(=O)C(NC(=O)c1cncnc1)c1cccc(I)c1

MAR-TRE-4f781e27-14
0.348

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1

MAR-TRE-4f781e27-49
0.345

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O=C(CNC(=O)c1cncnc1)Nc1ccc(F)c(F)c1

MAR-TRE-c317dd82-63
0.344

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CNC(=O)CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-11
0.344

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O=C(NC(CCO)c1cccc(F)c1)c1cncnc1

MAR-TRE-66ac689e-68
0.344

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COC(=O)C(NC(=O)c1cncnc1)c1cccc(Br)c1

MAR-TRE-4f781e27-45
0.344

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COc1cc(Cl)ccc1C(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-92684b97-32
0.343

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COc1cccc(C(NC(=O)c2cncnc2)c2cccc(OC)c2)c1

MAR-TRE-92684b97-77
0.341

View
CCOC(=O)C(NC(=O)c1cncnc1)c1cccc(O)c1

MAR-TRE-66ac689e-84
0.340

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CNC(=O)CNC(=O)c1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-39
0.340

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Cc1cc(C)cc(C(NC(=O)c2cncnc2)c2cccnc2)c1

MAR-TRE-9d18ae8c-37
0.340

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COCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-33
0.340

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CN(C)CC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-24
0.340

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O=C(NC(C(=O)O)c1cccc(O)c1)c1cncnc1

MAR-TRE-8190bb11-71
0.337

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CC(C)NCc1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-74
0.337

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CC(NC(=O)c1cncnc1)c1coc2ccccc12

MAR-TRE-8190bb11-98
0.337

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O=C(NC(c1cccc(Cl)c1)c1ccccn1)c1cncnc1

MAR-TRE-92684b97-16
0.337

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Cc1cccc(C(NC(=O)c2cncnc2)c2ccccn2)c1

MAR-TRE-9d18ae8c-22
0.337

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COc1cccc(C(NC(=O)c2cncnc2)C(=O)O)c1

MAR-TRE-66ac689e-93
0.333

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CC(NC(=O)c1cncnc1)c1ccc(N2CCCNC2=O)cc1

MAR-TRE-799db12b-99
0.333

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O=C(O)c1cccc(C(NC(=O)c2cncnc2)C(=O)O)c1

MAR-TRE-8190bb11-28
0.333

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CCC(C)C(NC(=O)c1cncnc1)c1cccc(C(=O)O)c1

MAR-TRE-9d18ae8c-80
0.333

View
O=C(NC(CC(O)c1ccccc1)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-48
0.333

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O=C(NC(C(=O)O)c1cccc(Cl)c1)c1cncnc1

MAR-TRE-8190bb11-59
0.333

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Cc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-86
0.333

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

RAL-MED-2de63afb-12
0.333

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CC(c1cccc(NC(=O)Cc2cnccc2Cl)c1)N1CCOCC1

BAR-COM-4e090d3a-66
0.333

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O=C(Cc1ccccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-37
0.333

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O=C(NC(C(=O)Nc1cc[nH]n1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-26
0.330

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COC(=O)CC(NC(=O)c1cncnc1)c1cccc(Br)c1

MAR-TRE-4f781e27-71
0.330

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O=C(NC(C(=O)Nc1cn[nH]c1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-14
0.330

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Cc1ncccc1NC(=O)C(C)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-6
0.330

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COC(=O)c1cccc(C(NC(=O)c2cncnc2)C(=O)O)c1

MAR-TRE-8190bb11-10
0.330

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Cc1cccc(C(CCO)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-85
0.330

View
COc1ccc(C(NC(=O)c2cncnc2)C(=O)O)cc1F

MAR-TRE-799db12b-79
0.330

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COc1ccccc1C(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-9d18ae8c-99
0.326

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O=C(NC(C(=O)O)c1ccc(F)c(Cl)c1)c1cncnc1

MAR-TRE-799db12b-61
0.326

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CC(CCc1cccnc1)NC(=O)c1cncnc1

MAR-TRE-4f781e27-29
0.326

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O=C(NC(C(=O)O)c1ccc(Cl)c(F)c1)c1cncnc1

MAR-TRE-799db12b-96
0.326

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O=C(O)CC(NC(=O)c1cncnc1)c1cccc(O)c1

MAR-TRE-66ac689e-41
0.326

View
COc1cccc(C(NC(=O)c2cncnc2)c2ccccn2)c1

MAR-TRE-92684b97-12
0.324

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Cc1nc(C(NC(=O)c2cncnc2)c2ccccc2F)no1

MAR-TRE-66ac689e-36
0.323

View
Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(F)c(F)c1

MAR-TRE-a9136c7b-35
0.323

View
O=C(NC(CN1CCCC1=O)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-90
0.323

View
O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-52
0.323

View
Cn1ccc(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)n1

MAR-TRE-66ac689e-82
0.323

View
COc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-97
0.323

View
C#Cc1cccc(NC(=O)CNC(=O)c2cncnc2)c1

MAR-TRE-92684b97-89
0.323

View
O=C(NC(c1ccccc1)c1ccccn1)c1cncnc1

MAR-TRE-9d18ae8c-67
0.323

View
CNC(=O)c1ccc2nc(C(C)NC(=O)c3cncnc3)[nH]c(=O)c2c1

MAR-TRE-a9136c7b-8
0.320

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CCc1ccc(C(NC(=O)c2cncnc2)c2cccc(S(C)(=O)=O)c2)cc1

MAR-TRE-9d18ae8c-1
0.320

View
O=C(NCc1cccc(NC(=O)c2ccc(F)cc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-7
0.320

View
Cn1cc(C(NC(=O)c2cncnc2)c2cccnc2)cn1

MAR-TRE-a9136c7b-77
0.320

View
CN(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-27
0.320

View
O=C(O)CCC(NC(=O)c1cncnc1)c1cccc(Cl)c1

MAR-TRE-66ac689e-92
0.320

View
O=C(NC(Cc1nnc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-4f781e27-4
0.320

View
CC(=O)NCCNS(=O)(=O)c1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-37
0.317

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N#Cc1cccc(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)c1

MAR-TRE-9d18ae8c-92
0.317

View
Cn1ccc(C(NC(=O)c2cncnc2)c2ccc(F)cc2)n1

MAR-TRE-66ac689e-100
0.316

View
O=C(NC(c1ccc(F)cc1)c1ccccn1)c1cncnc1

MAR-TRE-92684b97-15
0.316

View
CC(NC(=O)c1cncnc1)C(=O)NCc1ccco1

MAR-TRE-be9ff7d2-68
0.316

View
COc1cccc(CC(NC(=O)c2cncnc2)c2ccccc2)c1

MAR-TRE-9d18ae8c-24
0.314

View
Cc1ccc(C(NC(=O)c2cncnc2)c2cccc(S(C)(=O)=O)c2)cc1

MAR-TRE-9d18ae8c-4
0.313

View
COCCS(=O)(=O)Cc1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-4
0.313

View
O=C(NCc1cccc(NC(=O)c2ccccc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-18
0.313

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COC(=O)C(Cc1c[nH]c2cccc(F)c12)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-22
0.311

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N#CC(NC(=O)c1cncnc1)c1ccc(Cl)cc1

MAR-TRE-4f781e27-70
0.311

View
N#CC(NC(=O)c1cncnc1)c1cc(Cl)cc(Cl)c1

MAR-TRE-e82e6c98-43
0.311

View
O=C(NC(c1ccncc1)c1ccc(F)cc1)c1cncnc1

MAR-TRE-66ac689e-58
0.311

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O=C(NC(CCO)c1ccc(F)cc1)c1cncnc1

MAR-TRE-66ac689e-62
0.311

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 22 Jul 2020 21:26:49 +0000