Molecule Details

AGN-NEW-051944a9-3 View Submission
C#Cc1ncc(C)c(CCNC(=O)CN2CCNCC2)c1NC(=O)N(C)c1cc(C)ccn1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
C#Cc1ncc(C)c(CCNC(=O)CN2CCNCC2)c1NC(=O)N(C)c1cc(C)ccn1
MW: 449.559
Fraction sp3: 0.42
HBA: 6
HBD: 3
Rotatable Bonds: 7
TPSA: 102.49
cLogP: 1.30694
Covalent Warhead: ✗
Covalent Fragment: ✗

triple bond

triple_bond

O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12

View
O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

View

C=Cc1ncc(C)c(CCNC(=O)CN2CCNCC2)c1NC(=O)N(C)c1cc(C)ccn1

AGN-NEW-051944a9-1
0.730

View
C#Cc1ncc(C)c(CCNC(=O)CN2CCNCC2)c1NC(=O)N(CN1CCOCC1)c1cc(C)ccn1

AGN-NEW-051944a9-4
0.710

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C=Cc1ncc(C)c(CCNC(=O)CN2CCNCC2)c1NC(=O)N(CN1CCOCC1)c1cc(C)ccn1

AGN-NEW-051944a9-2
0.546

View
C=Cc1ncc(C)c(CCNC(=O)CN2CCNCC2)c1NC(=O)N(CC1CCOCC1)c1cc(C)ccn1

AGN-NEW-9d245c51-2
0.537

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C=Cc1ncc(C)c(CCNC(=O)CN2CCOCC2)c1NC(=O)N(Cc1ncnc(OC)n1)c1cc(C)ccn1

AGN-NEW-9d245c51-5
0.426

View
C=Cc1ncc(C)c(CCNC(=O)CN2CCCCC2)c1NC(=O)N(Cc1ncnc(OC)n1)c1cc(C)ccn1

AGN-NEW-9d245c51-4
0.416

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C=CC(=O)N1CC(CCN(C(=O)Nc2c(C)ncc(C)c2CCN2CCOCC2)c2cc(C)ccn2)C1

AGN-NEW-5f02c22c-1
0.328

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O=C(CN1CCNCC1)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-be5ffcbc-1
0.321

View
C=Cc1ncc(C)c(CCNC(C)=O)c1NC(=O)N(Cc1ncnc(OC)n1)c1cc(C)ccn1

AGN-NEW-9d245c51-3
0.309

View
C=Cc1ncc(C)c(CCNC(C)=O)c1NC(=O)N(Cc1nc(F)nc(OC)n1)c1cc(C)ccn1

AGN-NEW-9d245c51-1
0.302

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CCNc1ncc(C#N)cc1N(CN1CCNCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-13
0.283

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O=C(CN1CCOCC1)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-be5ffcbc-7
0.280

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O=C(CN1CCNCC1)Nc1ccccc1

WIL-LEE-23e8b574-6
0.270

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CCNc1ncc(C#N)cc1N(CCN1CCNCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-27
0.267

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O=C(Cc1cncnc1)NCN1CCNCC1

MAK-UNK-748f8b7a-5
0.260

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N#Cc1cccc(N(CN2CCNCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-12
0.256

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C#Cc1ccnc(CN(C(=O)Nc2c(CN3CCOCC3)ccnc2C)c2nccc(N(C)C)n2)n1

AGN-NEW-c197b967-1
0.254

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N#Cc1cccc(N(CCN2CCNCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-26
0.252

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C#Cc1cccc(CN(C(=O)Nc2c(CN3CCOCC3)ccnc2C)c2cc(N(C)C)ccn2)n1

AGN-NEW-c197b967-2
0.252

View
Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.250

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c(C)c1

MAR-TRE-f5c2d31c-52
0.246

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Cc1ccnc(C)c1NC(=O)NCc1cccc(N2CCOCC2)c1

BAR-COM-0f94fc3d-33
0.246

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O=C(Cc1cncnc1)CN1CCNCC1

MAK-UNK-748f8b7a-1
0.245

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O=C(CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-10572812-8
0.243

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CCNc1ncc(C#N)cc1N(CN1CCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-4
0.242

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O=C(Nc1cccnc1)N(CN1CCNCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-4
0.242

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O=C(Nc1cccnc1)N(CCN1CCNCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-10
0.238

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CCNc1ncc(C#N)cc1N(CCN1CCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-17
0.235

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CC(=O)NCCc1c[nH]c2c(CN3CCNCC3)cc(F)cc12

MAK-UNK-be5ffcbc-2
0.233

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Cc1ccnc(NCCNC(=O)Cc2c(C)nc(C)[nH]c2=O)c1

MAR-TRE-c8530538-38
0.233

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C#Cc1ccnc(CN(C(=O)Nc2c(CN3CCOCC3)ccnc2C)c2nccc(C(C)C)n2)n1

AGN-NEW-fad6815c-1
0.231

View
C#Cc1ccnc(CN(C(=O)Nc2c(CN3CCOCC3)ccnc2C)c2nccc(C(C)C)n2)n1

AGN-NEW-817c14da-3
0.231

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CCNc1ncc(C#N)cc1N(CCN1CCCCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-31
0.230

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Cc1ccc(-n2c(=O)n(CC(=O)NCCN3CCOCC3)c3cccnc32)cc1

MAR-TRE-3e4e6814-25
0.229

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Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-6de5dfa0-4
0.228

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Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-09b88bf4-4
0.228

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N#Cc1cccc(CC(=O)Nc2cnccc2CN2CCNCC2)c1

MAK-UNK-748f8b7a-6
0.227

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C#Cc1cccc(CN(C(=O)Nc2c(CN3CCOCC3)ccnc2C)c2nccc(C(C)C)n2)n1

AGN-NEW-817c14da-1
0.226

View
C#Cc1cccc(CN(C(=O)Nc2c(CN3CCOCC3)ccnc2C)c2nccc(C(C)C)n2)n1

AGN-NEW-fad6815c-2
0.226

View
O=C(CN1CCNCC1)N(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

VLA-UCB-34f3ed0c-7
0.226

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CCNc1ncc(C#N)cc1N(CN1CCN(C)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-15
0.224

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CCNc1ncc(C#N)cc1N(CCN1CCCOCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-11
0.224

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CCNc1ncc(C#N)cc1N(CN1CCC(O)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-6
0.222

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NC(=O)c1cccc(Cc2ccc(NC(=O)CN3CCOCC3)cn2)c1

MAR-TRE-3e4e6814-16
0.222

View
C#Cc1cccc(CN(C(=O)Nc2c(CN3CCCCC3)ccnc2C)c2nccc(C(C)C)n2)n1

AGN-NEW-817c14da-2
0.222

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c(Cl)c1

MAR-TRE-f5c2d31c-35
0.221

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O=c1c(NCCN2CCNCC2)c(N(Cc2ccccn2)Cc2ccccn2)c1=O

CAT-CEN-91a3f3b0-1
0.221

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CCNc1ncc(C#N)cc1N(CN1CCC(C)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-23
0.221

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CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCOCC1

MAT-POS-b5746674-64
0.220

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Cc1cc(=O)[nH]c(CCNC(=O)C(c2cccnc2)N2CCOCC2)n1

MAR-TRE-c8530538-2
0.220

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Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.218

View
Cc1ccnc(NC(=O)C2CCN(C(=O)CCl)CC2)c1

LON-WEI-120e5cf5-13
0.217

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CCn1c(=O)n(CC(=O)Nc2c(C)ccnc2C)c2ccccc21

BAR-COM-0f94fc3d-51
0.217

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

BEN-DND-09b88bf4-2
0.217

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

BEN-DND-03406596-7
0.217

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

BEN-DND-6de5dfa0-1
0.217

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Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-13
0.216

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N#Cc1cccc(N(CN2CCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-3
0.215

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Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-18
0.215

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1

MAR-TRE-f5c2d31c-96
0.214

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CC(=O)NC1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-14
0.214

View
CCNc1ncc(C#N)cc1N(CCN1CCN(C)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-29
0.213

View
N#Cc1cccc(N(CCN2CCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-16
0.212

View
CC(=O)N(C)C1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-15
0.212

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Cn1c(=O)c(=O)n(CC(=O)NCCc2ccco2)c2cccnc21

MAR-TRE-67513f76-18
0.211

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O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)[C@@H]1CNc2ccc(Cl)cc21

ERI-UCB-b3e6b0c2-5
0.211

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CCCNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

RAL-THA-a9c31980-5
0.211

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Cc1ccncc1NC(=O)Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-1
0.210

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(C)c1

MAR-TRE-f5c2d31c-29
0.209

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1C

MAR-TRE-f5c2d31c-99
0.209

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Cc1c(F)cccc1NC(=O)NCCNc1cc(N2CCOCC2)ncn1

MAR-TRE-f5c2d31c-85
0.209

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CN1CCN(CC(=O)Nc2cnccc2CCNC(=O)NC2CCCCC2)CC1

DAR-DIA-03336633-6
0.209

View
O=C(Nc1cncc2ccccc12)N(CCN1CCNCC1)c1cccc(Cl)c1

VLA-UCB-34f3ed0c-13
0.209

View
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCl

AHN-SAT-de2502ba-9
0.209

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CCNc1ncc(C#N)cc1N(CCN1CCC(O)CC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-25
0.209

View
O=C(Nc1cncc2cc(CN3CCNCC3)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-8d4e5055-1
0.208

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O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-8d4e5055-2
0.208

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O=C(Nc1cncc2ccc(CN3CCNCC3)cc12)C1CCOc2ccc(Cl)cc21

MAT-POS-8695a11f-2
0.208

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O=C(Nc1cncc2cc(CN3CCNCC3)ccc12)C1CCOc2ccc(Cl)cc21

MAK-UNK-8be7dca9-1
0.208

View
CCOC(=O)C1CCCN(CC(=O)Nc2cccnc2)C1

MAR-TRE-2fd8122f-30
0.208

View
CC(=O)N(c1cccc(CN2CCOCC2)c1)c1cnccc1C

SAD-SAT-7d5528d9-3
0.208

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CCNc1ncc(C#N)cc1N(CCC(=N)N)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-8
0.208

View
O=C(Cn1cnc(S(=O)(=O)N2CCOCC2)c1)NCCC1=CCCCC1

MAT-POS-b5746674-85
0.208

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O=C(CN(C(=O)Cn1ccnn1)c1ccc(N2CCOCC2)cc1)N1CCNCC1

ALP-POS-c0c213c9-16
0.208

View
Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.207

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-09b88bf4-5
0.207

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CN1CCN(C(=O)Cc2c(C(=O)NCCc3c[nH]c4ccc(F)cc34)[nH]c3ncccc23)CC1

MAK-UNK-10572812-14
0.207

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

AGN-NEW-c7b24fe3-6
0.207

View
Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-83
0.207

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Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-13
0.207

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Cc1ccncc1NC(=O)CN1CCn2c(cnc2C)C1

BEN-DND-6de5dfa0-9
0.207

View
N#Cc1ncc(N2CCCOCC2)cc1C(=O)Nc1cccnc1

JOH-UNI-abdb2f0c-2
0.206

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N#Cc1cccc(N(CCN2CCCCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-30
0.206

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1Cl

MAR-TRE-f5c2d31c-42
0.206

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CCNc1ncc(C#N)cc1N(CCC1CCCCC1)C(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-19
0.206

View
O=C(Nc1cncc2cc(CN3CCNCC3)ccc12)[C@@H]1COc2ccc(Cl)cc21

ERI-UCB-b3e6b0c2-14
0.206

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Cc1ccc2[nH]c3c(=O)n(CC(=O)NCCN4CCc5ccccc5C4)ncc3c2c1

MAT-POS-b5746674-47
0.206

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CC(=O)N1CCN(CC(=O)Nc2nnccc2C)CC1

BEN-DND-6de5dfa0-22
0.205

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

EDJ-MED-49816e9b-2
0.205

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

BEN-DND-6de5dfa0-7
0.205

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Discussion:

Contributor: Agnieszka K. Bronowska, Newcastle University - Fri, 20 Mar 2020 00:47:15 +0000