Molecule Details

MAR-TRE-85681e92-94 View Submission
CCC1(c2ccc(C)cc2)C(=O)NC(=O)N(c2cncnc2)C1=O
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CCC1(c2ccc(C)cc2)C(=O)NC(=O)N(c2cncnc2)C1=O
MW: 324.12
Fraction sp3: 0.24
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 92.26
cLogP: 1.72
Covalent Warhead: ✗
Covalent Fragment: ✗

beta-keto/anhydride

Dye 11

CCC1(c2ccc(O)cc2)C(=O)NC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-99
0.741

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O=C1NC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-87
0.333

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CC1(C)OC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-43
0.328

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CC1C(=O)N(c2cncnc2)C(=O)C1(C)C

MAR-TRE-85681e92-82
0.323

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CN1CC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-72
0.297

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O=C1c2ccncc2C(=O)N1c1cncnc1

MAR-TRE-85681e92-27
0.290

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O=C1C2CC=CCC2C(=O)N1c1cncnc1

MAR-TRE-85681e92-62
0.269

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O=C1NC(=O)C(c2ccccc2)(c2ccc(O)cc2)N1c1cncnc1

MAR-TRE-85681e92-36
0.263

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Cc1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1

MAR-TRE-92684b97-56
0.256

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O=c1[nH]c2[nH]cnc2c(=O)n1-c1cncnc1

MAR-TRE-85681e92-30
0.237

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Cc1ccncc1N1C(=O)CCNC1=O

KIM-UNI-60f168f5-2
0.233

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O=C1NC(=S)NC(=O)C1CCCCCC1C(=O)NC(=S)N(c2cncnc2)C1=O

MAR-TRE-85681e92-26
0.233

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O=C1NC(=O)C(c2ccccc2)(c2cccc(O)c2)N1c1cncnc1

MAR-TRE-85681e92-80
0.233

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Cc1ccc2nnc(CNC(=O)c3cncnc3)n2c1

MAR-TRE-8190bb11-73
0.230

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

MAR-TRE-92684b97-71
0.229

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CC1(C)C(=O)NC(=O)N1CC(=O)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-7
0.225

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Cc1cn(C2CC(O)C(CO)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-15
0.225

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Cc1cn(C2CC(O)C(C)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-28
0.221

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O=C1Cc2cc(CNC(=O)c3cncnc3)ccc2N1

MAR-TRE-4f781e27-92
0.218

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Cc1ccc(C(NC(=O)c2cncnc2)c2ccccn2)cc1

MAR-TRE-9d18ae8c-41
0.218

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COC(=O)C1CCC(=O)N1c1cncnc1

MAR-TRE-85681e92-58
0.218

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Cc1ccc(C(=O)Nc2cccc(CNC(=O)c3cncnc3)c2)cc1

MAR-TRE-9d18ae8c-11
0.217

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Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)c(C(=O)O)c1

MAR-TRE-92684b97-48
0.217

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Cc1cn(C2CCC(CO)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-23
0.216

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CC(O)C(O)c1cn(-c2cncnc2)c2nc(N)nc(=O)c-2n1

MAR-TRE-85681e92-25
0.216

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Cc1cn(C2OC(CO)C(O)C2O)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-6
0.216

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O=C(CCC(C(=O)O)N1C(=O)c2ccccc2C1=O)NC(=O)c1cncnc1

MAR-TRE-66ac689e-9
0.216

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Cn1cc(S(=O)(=O)NC(=O)c2cncnc2)c(=O)n(C)c1=O

MAR-TRE-be9ff7d2-13
0.214

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Cc1ccc(S(=O)(=O)N(c2cncnc2)C(Cc2ccccc2)C(=O)O)cc1

MAR-TRE-85681e92-59
0.213

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Cc1ccc(CNC(=O)c2ccccc2NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-83
0.211

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O=C1c2ccccc2S(=O)(=O)N1c1cncnc1

MAR-TRE-85681e92-63
0.211

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Cc1ccncc1Cn1ccccc1=O

JAN-GHE-d851b096-6
0.211

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CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-7
0.207

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CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-09b88bf4-6
0.207

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CN1C(=O)c2ccc(S(=O)(=O)NC(=O)c3cncnc3)cc2C1=O

MAR-TRE-66ac689e-6
0.207

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Cc1cn(C2CC(F)C(CO)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-11
0.207

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CC1(c2cccc(CNC(=O)c3cncnc3)c2)NC(=O)NC1=O

MAR-TRE-66ac689e-1
0.207

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Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)sc1C(=O)O

MAR-TRE-4f781e27-50
0.205

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O=C(NCc1cccc(N2CCCC2=O)c1)c1cncnc1

MAR-TRE-799db12b-69
0.204

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O=C(O)CN(CC(=O)O)c1cncnc1

MAR-TRE-85681e92-81
0.203

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CC1(C)CC(C(=O)Nc2cncnc2)C(C)(C)N1O

MAR-TRE-85681e92-76
0.203

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Cc1ccncc1N1C(=O)CCN(CC(N)=O)C1=O

KIM-UNI-60f168f5-4
0.202

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CC1(c2ccc(C(=O)NC(=O)c3cncnc3)cc2)NC(=O)NC1=O

MAR-TRE-66ac689e-38
0.202

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Cc1ccncc1N1C(=O)CCN(CC(=N)N)C1=O

KIM-UNI-60f168f5-3
0.202

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Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(=O)c3cncnc3)ccc21

MAR-TRE-a9136c7b-61
0.202

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CCOC(=O)c1cccc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-87
0.202

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Cc1ccc(S(=O)(=O)N(c2cncnc2)C(Cc2ccccc2)C(=O)CCl)cc1

MAR-TRE-85681e92-66
0.202

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O=c1c(Br)cn(C2CCC(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-13
0.200

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Cc1ccncc1N1C(=O)CCN(CCC(=N)N)C1=O

KIM-UNI-60f168f5-5
0.200

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Cc1ccncc1N1C(=O)CCN(CCC(N)=O)C1=O

KIM-UNI-60f168f5-6
0.200

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O=C1NC(=O)C(CCS(=O)(=O)NC(=O)c2cncnc2)N1

MAR-TRE-c317dd82-87
0.200

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CN1CCn2c(CNC(=O)c3cncnc3)nnc2C1=O

MAR-TRE-be9ff7d2-92
0.200

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O=C(O)C1CC(O)CN1c1cncnc1

MAR-TRE-85681e92-86
0.200

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Cc1ccc(C2(O)CCN(C(=O)Cc3c(C)nc(C)[nH]c3=O)CC2)nc1

MAR-TRE-c8530538-5
0.200

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Cc1cc(CNC(=O)c2cncnc2)ccc1S(C)(=O)=O

MAR-TRE-92684b97-11
0.200

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O=C(NCc1cccc(N2CCCCC2=O)c1)c1cncnc1

MAR-TRE-9d18ae8c-65
0.200

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Cn1c(=O)c2c(ncn2C)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-96
0.200

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Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-13
0.200

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CCOC(=O)C1(NC(=O)c2cncnc2)Cc2ccccc2C1

MAR-TRE-92684b97-76
0.200

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Cc1ccc(N2CCN(CCNC(=O)NCc3ccccn3)CC2)cc1

TRI-UNI-97428359-2
0.198

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O=c1c(Br)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-4
0.198

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O=C1CCc2cc(S(=O)(=O)NC(=O)c3cncnc3)ccc2N1

MAR-TRE-92684b97-94
0.198

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

MAR-TRE-9d18ae8c-4
0.198

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Cc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1C

MAR-TRE-9d18ae8c-97
0.198

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N#Cc1ccc(CN2CCN(c3cncnc3)C2=O)c(Cl)c1

JUL-TUD-06b2044f-91
0.196

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Cc1n[nH]c(C2CCC(CNC(=O)c3cncnc3)O2)n1

MAR-TRE-be9ff7d2-51
0.196

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CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-03406596-7
0.195

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Cc1ccc([C@H](N)C(=O)Nc2ccc(NC(=O)C3CC3)nc2)cc1

MAR-TRE-f6f5f473-63
0.195

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CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-1
0.195

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CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-09b88bf4-2
0.195

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Cc1cc(N2CCNC(=O)C2)ccc1CNC(=O)c1cncnc1

MAR-TRE-8190bb11-27
0.194

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Cc1cc(CNC2CC2)cc(S(=O)(=O)NC(=O)c2cncnc2)c1C

MAR-TRE-92684b97-33
0.194

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Cc1ccncc1NC(=O)CN1CCN(C(=O)CCl)CC1

BEN-DND-6de5dfa0-16
0.193

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Cc1ccncc1NC(=O)CN1CCN(C(=O)CCl)CC1

NIR-THE-b7e8e081-2
0.193

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O=C(O)CCc1cccc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-47
0.193

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CC(=O)N1CCN(CC(=O)Nc2cncnc2C)CC1

BEN-DND-6de5dfa0-24
0.193

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Cc1ccc(OCC(=O)Nc2ccc(C#N)cn2)cc1

PET-SGC-cb62ec31-1
0.193

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CC(=O)NC(CCC(=O)NC(=O)c1cncnc1)C(=O)O

MAR-TRE-e82e6c98-72
0.193

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

MAR-TRE-66ac689e-52
0.191

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O=C1NC(=O)N(c2cccnc2)C(=O)/C1=C/c1cc(Br)cs1

MAR-TRE-b77b7921-87
0.191

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CC1(c2cccc(NC(=O)c3cncnc3)c2)NC(=O)NC1=O

MAR-TRE-66ac689e-8
0.191

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

MAR-TRE-9d18ae8c-53
0.191

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O=C(NCCC1(O)C(=O)Nc2ccccc21)c1cncnc1

MAR-TRE-66ac689e-35
0.191

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CNS(=O)(=O)Cc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-4f781e27-99
0.190

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CCc1ccc(C(CC)(NC(=O)c2cncnc2)C(=O)O)cc1

MAR-TRE-92684b97-26
0.190

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Cc1cc(S(=O)(=O)NC(=O)c2cncnc2)ccc1C#N

MAR-TRE-92684b97-59
0.190

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NC(=O)Cc1cncnc1

JOH-IMS-4b4cc7e6-3
0.190

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Cc1ccc(C(=O)O)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-40
0.190

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-93268d01-8
0.190

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

EDJ-MED-3c65e9ce-1
0.190

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O=C1N[C@@H](c2ccc(Cl)cc2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-9
0.190

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Cc1nc2c(c(=O)[nH]1)CCN(C(=O)c1ccc3c(C)cc(C)c(O)c3n1)C2

MAR-TRE-c8530538-6
0.190

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CCCn1c(=O)[nH]c2cc(S(=O)(=O)NC(=O)c3cncnc3)ccc21

MAR-TRE-a9136c7b-79
0.189

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CCN1C(=O)CC(NC(=O)c2cncnc2)C1c1cccnc1

MAR-TRE-a9136c7b-86
0.189

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Cc1ccncc1N1C(=O)[C@H](c2cccc(Cl)c2)CN(C)C1=O

PET-UNK-7a31b064-3
0.189

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Cc1ccncc1NC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1

BEN-DND-09b88bf4-8
0.189

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

MAR-TRE-92684b97-53
0.189

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Cc1ccncc1N1C(=O)CCN(c2cccc(Cl)c2)C1=O

PET-UNK-5eca9d1d-3
0.189

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Cc1ccc(-c2cn[nH]c2C2CCCN(C(=O)C3(Cn4ccnc4)CC3)C2)cc1

MAT-POS-ea426761-34
0.189

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CC(=O)N(CC(=O)O)c1cncnc1

MAR-TRE-85681e92-77
0.188

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 24 Jun 2020 12:31:31 +0000