Molecule Details

AGN-NEW-051944a9-2 View Submission
C=Cc1ncc(C)c(CCNC(=O)CN2CCNCC2)c1NC(=O)N(CN1CCOCC1)c1cc(C)ccn1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
C=Cc1ncc(C)c(CCNC(=O)CN2CCNCC2)c1NC(=O)N(CN1CCOCC1)c1cc(C)ccn1
MW: 536.681
Fraction sp3: 0.5
HBA: 8
HBD: 3
Rotatable Bonds: 10
TPSA: 114.96
cLogP: 1.62854
Covalent Warhead: ✗
Covalent Fragment: ✗

non_ring_CH2O_acetal

acyclic N-C-N

O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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

AGN-NEW-051944a9-4
0.757

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

AGN-NEW-9d245c51-2
0.737

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

AGN-NEW-051944a9-1
0.729

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

AGN-NEW-9d245c51-5
0.661

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

AGN-NEW-9d245c51-4
0.573

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

AGN-NEW-051944a9-3
0.546

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

AGN-NEW-9d245c51-1
0.473

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

AGN-NEW-9d245c51-3
0.473

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

AGN-NEW-5f02c22c-1
0.450

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

JOR-UNI-61e7b1d5-4
0.323

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

MAK-UNK-be5ffcbc-7
0.304

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

JOR-UNI-61e7b1d5-13
0.296

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

MAK-UNK-be5ffcbc-1
0.290

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

JOR-UNI-61e7b1d5-3
0.288

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

MAR-TRE-3e4e6814-25
0.281

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Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.278

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O=C(Nc1cccnc1)N(CN1CCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-1
0.277

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

JOR-UNI-61e7b1d5-17
0.277

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

AGN-NEW-c197b967-2
0.273

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCCCN1CCOCC1

MAR-TRE-67513f76-15
0.264

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCCN1CCOCC1

MAR-TRE-7f7bb9f0-71
0.263

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

MAR-TRE-f5c2d31c-52
0.261

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

JOR-UNI-61e7b1d5-12
0.261

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

AGN-NEW-c197b967-1
0.259

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

JOR-UNI-2fc98d0b-4
0.258

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

JOR-UNI-61e7b1d5-11
0.255

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

JOR-UNI-61e7b1d5-27
0.254

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O=C(CN1CCNCC1)Nc1ccccc1

WIL-LEE-23e8b574-6
0.252

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

JOR-UNI-61e7b1d5-15
0.248

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

MAR-TRE-3e4e6814-16
0.248

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

JOR-UNI-61e7b1d5-16
0.246

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Cc1ccc(C(=O)NCCN2CCOCC2)cc1C

MAR-LAB-ca4662a6-5
0.246

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

AGN-NEW-817c14da-3
0.245

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

AGN-NEW-fad6815c-1
0.245

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

JOR-UNI-61e7b1d5-23
0.245

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

MAR-TRE-f5c2d31c-99
0.244

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

MAR-TRE-f5c2d31c-18
0.241

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

MAR-TRE-f5c2d31c-96
0.241

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

AGN-NEW-817c14da-1
0.240

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

AGN-NEW-fad6815c-2
0.240

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

JOR-UNI-61e7b1d5-6
0.238

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

MAR-TRE-f5c2d31c-35
0.237

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COc1ccc(NC(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)cn1

MAR-TRE-d0525fbf-99
0.237

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O=C(CCN1CCOCC1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-a9136c7b-11
0.237

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

MAT-POS-b5746674-64
0.237

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Cc1ccncc1NC(=O)Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-1
0.237

View
O=C(Nc1cccnc1)N(CCN1CCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-6
0.235

View
CC(=O)Nc1cnccc1Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-2
0.235

View
O=C(Cc1cncnc1)NCN1CCNCC1

MAK-UNK-748f8b7a-5
0.233

View
Cc1ccncc1NCCc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-8
0.231

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

JOR-UNI-61e7b1d5-26
0.230

View
O=C(Cc1cncnc1)CN1CCNCC1

MAK-UNK-748f8b7a-1
0.230

View
O=C(NCc1ccc(CN2CCOCC2)o1)c1cncnc1

MAR-TRE-c317dd82-81
0.228

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O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCCCN1CCOCC1

MAR-TRE-fd17a9b8-20
0.228

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O=C(CN1C(=O)CSc2ncccc21)NCCN1CCOCC1

MAR-TRE-67513f76-19
0.228

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Cc1ccncc1C(C(=O)NCCN1CCOCC1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-780445ae-1
0.227

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

JOR-UNI-2fc98d0b-10
0.226

View
N#Cc1cccc(N(CCN2CCCOCC2)C(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-10
0.226

View
O=C(Nc1cnn(CC(=O)N2CCOCC2)c1)c1cncnc1

MAR-TRE-c317dd82-7
0.225

View
O=C(Cn1nnnc1CN1CCOCC1)NCc1c(Cl)cc(F)cc1Cl

JUL-TUD-06b2044f-153
0.224

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

BAR-COM-0f94fc3d-33
0.224

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

MAK-UNK-10572812-8
0.224

View
O=C(Nc1cccc(CN2CCOCC2)c1)C(=O)c1ccncc1

MAK-UNK-987948f6-11
0.223

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccc(C#N)cc12

ROB-UNI-b2e39629-12
0.223

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

MAR-TRE-f5c2d31c-42
0.223

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O=C(CN1C(=O)CSc2ncccc21)NCCCN1CCOCC1

MAR-TRE-9c797165-29
0.223

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

ERI-UCB-b3e6b0c2-14
0.221

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1F

MAR-TRE-fd17a9b8-49
0.221

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1F

MAR-TRE-f5c2d31c-70
0.221

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

MAK-UNK-be5ffcbc-2
0.221

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCN1CCOCC1)c1cccnc1

LON-WEI-adc59df6-25
0.221

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(F)cc1

MAR-TRE-f5c2d31c-38
0.221

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CC(=O)NCCc1c[nH]c2c(CN3CCOCC3)cc(F)cc12

MAK-UNK-be5ffcbc-4
0.220

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

CAT-CEN-91a3f3b0-1
0.220

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CCc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-63
0.218

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

MAR-TRE-c8530538-2
0.218

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C=CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCOCC1

SAD-SAT-f0a2747f-5
0.218

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

MAR-TRE-f5c2d31c-29
0.217

View
O=C(CCN1CCOCC1)Nc1cccnc1CNC(=O)NC1CC1

SIM-DEM-2843056b-1
0.217

View
O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)N1CCOCC1

DAR-DIA-03336633-10
0.217

View
O=C(C[C@H](CN1CCOCC1)C(=O)O)Nc1ccc(Cl)nc1

MAR-TRE-9c797165-3
0.217

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

MAR-TRE-f5c2d31c-85
0.217

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

SAD-SAT-7d5528d9-3
0.216

View
C=CC(=O)N(C)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1

SAD-SAT-f0a2747f-7
0.216

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCN2CCOCC2)c2cccnc2)cc1

ALP-POS-02c6a514-55
0.216

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

NIR-THE-b7e8e081-1
0.216

View
Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-6de5dfa0-4
0.216

View
Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-09b88bf4-4
0.216

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

MAK-UNK-748f8b7a-6
0.216

View
O=C(Cn1nnnc1CN1CCOCC1)NCc1cc(Cl)c(Cl)cc1F

JUL-TUD-06b2044f-152
0.216

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

MAK-UNK-8be7dca9-1
0.216

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

ERI-UCB-8d4e5055-2
0.216

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

MAT-POS-8695a11f-2
0.216

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

ERI-UCB-8d4e5055-1
0.216

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

VLA-UCB-34f3ed0c-7
0.215

View
CCOC(=O)c1c(NC(=O)c2cncnc2)sc(C(=O)N(C)C)c1CN1CCOCC1

MAR-TRE-c317dd82-10
0.215

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O=C(Nc1cccnc1)N(CCN1CCCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-9
0.215

View
O=C(NCCCN1CCOCC1)C(=O)NCc1ccco1

MAR-TRE-fd17a9b8-68
0.214

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CN1CCN(CN(C(=O)Nc2cccnc2)c2cccc(C#N)c2)CC1

JOR-UNI-61e7b1d5-14
0.214

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Cc1cc(=O)[nH]c(CCNC(=O)CCc2cccnc2)n1

MAR-TRE-c8530538-17
0.214

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Discussion:

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