Molecule Details

MAK-UNK-37f1d6fa-2 View Submission
O=C(Nc1ccccc1)Nc1ccc(C(=O)NCCc2c[nH]c3ccc(F)cc23)nc1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1ccccc1)Nc1ccc(C(=O)NCCc2c[nH]c3ccc(F)cc23)nc1
MW: 417.444
Fraction sp3: 0.09
HBA: 3
HBD: 4
Rotatable Bonds: 6
TPSA: 98.91
cLogP: 4.3185
Covalent Warhead: ✗
Covalent Fragment: ✗

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

View
O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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O=C(Nc1ccccc1)Nc1cncc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c1

MAK-UNK-37f1d6fa-3
0.685

View
O=C(Nc1ccc(C(=O)NCCc2c[nH]c3ccc(F)cc23)cc1)Nc1cccnc1

MAK-UNK-37f1d6fa-7
0.652

View
O=C(Nc1ccccc1)Nc1cnccc1C(=O)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-37f1d6fa-4
0.638

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O=C(Nc1cccnc1)Nc1cccc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c1

MAK-UNK-37f1d6fa-6
0.588

View
O=C(Nc1cccnc1)Nc1ccccc1C(=O)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-37f1d6fa-1
0.576

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CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2
0.525

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

MAK-UNK-be5ffcbc-8
0.506

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NCCC(=O)NCCc1c[nH]c2ccc(F)cc12

NAU-LAT-81109c57-8
0.506

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CC(C)[C@H](O)C(=O)NCCc1c[nH]c2ccc(F)cc12

NAU-LAT-81109c57-1
0.483

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O=C(NCCc1c[nH]c2ccc(F)cc12)[C@@H]1CCCN1

NAU-LAT-81109c57-2
0.462

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

MAK-UNK-be5ffcbc-1
0.452

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CN1CCC[C@H]1C(=O)NCCc1c[nH]c2ccc(F)cc12

NAU-LAT-81109c57-4
0.448

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O=C(NCCc1c[nH]c2ccc(F)cc12)NCC1CCCCC1

FRA-LAB-04e32718-1
0.448

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

MAK-UNK-be5ffcbc-7
0.438

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CN1CCN(C(=O)Cc2c[nH]c3nc(C(=O)NCCc4c[nH]c5ccc(F)cc45)ccc23)CC1

MAK-UNK-10572812-17
0.432

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CC(NC1COCC1O)C(=O)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-be5ffcbc-3
0.429

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CN1CCN(C(=O)Cc2c[nH]c3ncc(C(=O)NCCc4c[nH]c5ccc(F)cc45)cc23)CC1

MAK-UNK-10572812-16
0.425

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

MAK-UNK-10572812-14
0.421

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CC(=O)OCCc1c[nH]c2ccc(F)cc12

SAN-PRS-3c4a6997-4
0.419

View
CN1CCN(C(=O)Cc2c[nH]c3nccc(C(=O)NCCc4c[nH]c5ccc(F)cc45)c23)CC1

MAK-UNK-10572812-15
0.416

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O=C(Cc1c[nH]c2ncccc12)N1CCN(C(=O)NCCc2c[nH]c3ccc(F)cc23)CC1

MAK-UNK-10572812-9
0.414

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

MAK-UNK-10572812-8
0.412

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Cc1ccncc1NC(=O)c1ccc(NC(=O)Nc2ccccc2)cn1

MAK-UNK-129dcd6f-17
0.404

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1C(=O)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-10572812-7
0.403

View
CN1CCN(C(=O)C(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2c[nH]c3ncccc23)CC1

MAK-UNK-10572812-3
0.390

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O=C(NCCc1c[nH]c2ccc(Br)cc12)c1cncnc1

MAR-TRE-92684b97-67
0.389

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CC(=O)NCCc1c[nH]c2ccc(NC(=O)c3cncnc3)cc12

MAR-TRE-c317dd82-56
0.384

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(C(=O)NCCc2c[nH]c3ccc(F)cc23)C1

MAK-UNK-10572812-6
0.380

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O=C(O)NC(=O)Cc1c[nH]c2ccc(F)cc12

ABI-SAT-30e287c1-2
0.379

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CC(=O)NCCc1c[nH]c2c(NC(=O)Nc3cccnc3)cc(F)cc12

ASH-UNK-40b46b30-7
0.371

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O=C(O)C(Cc1c[nH]c2ccc(F)cc12)Nc1cncnc1

MAR-TRE-85681e92-60
0.367

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COc1ccc2[nH]cc(CCNC(=O)c3cncnc3)c2c1

MAR-TRE-be9ff7d2-73
0.360

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CC(=O)NCCc1c[nH]c2ccc(Cl)cc12

SAN-PRS-3c4a6997-1
0.356

View
COCCOc1ncccc1NC(=O)Cc1c[nH]c2ccc(F)cc12

MAR-TRE-7f7bb9f0-83
0.355

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CNCc1c[nH]c2ccc(F)cc12

DAR-DIA-eace69ff-36
0.345

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CC(=O)NCCc1c[nH]c2ccc(O)cc12

JOH-MSK-a63bdd1d-4
0.344

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CC(=O)NCCc1c[nH]c2ccc(O)cc12

MAR-UCB-195bc32d-16
0.344

View
CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

JOH-MEM-4bb7e4cc-1
0.344

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

DUN-NEW-f8ce3686-12
0.344

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

MAT-GIT-deadff56-1
0.344

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.341

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CNc1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-2
0.341

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N#Cc1ccc(Nc2ccc(NC(=O)Nc3ccccc3)cn2)nc1

MAK-UNK-30aad1f1-17
0.340

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O=C(NCCc1c[nH]c2cc(F)c(Cl)cc12)c1cncnc1

MAR-TRE-e82e6c98-51
0.337

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O=C(Nc1ccccc1)Nc1ccc(N2CCN(C(=O)Cc3c[nH]c4ncccc34)CC2)nc1

MAK-UNK-de8f6d00-8
0.336

View
O=C(Nc1ccccc1)Nc1c(F)ncc2[nH]ncc12

SID-ELM-b654bfa2-18
0.333

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

ALE-ACE-2610ee4d-1
0.333

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

MAR-UCB-195bc32d-21
0.333

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

JOH-MSK-35a8745a-1
0.333

View
Cn1ccn(C(Cc2c[nH]c3ccc(F)cc23)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-26
0.327

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N#Cc1ccc(NCc2ccc(NC(=O)Nc3ccccc3)cn2)nc1

MAK-UNK-30aad1f1-2
0.327

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Cc1cc2c(CCNC(=O)c3cncnc3)c[nH]c2cc1F

MAR-TRE-4f781e27-82
0.324

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CCc1cnc2[nH]cc(CCNC(=O)c3ccccc3)c2c1

ROM-UNK-ef52a3c9-4
0.324

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O=C(NCCCCNC(=O)c1ccc(F)cc1)Nc1ccccc1

AAR-UNI-c25c2f1e-79
0.323

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O=C(Cn1cnc2ccccc2c1=O)NCCc1c[nH]c2ccc(Cl)cc12

MAR-TRE-fd17a9b8-41
0.321

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O=C(Nc1ccccc1)Nc1ccc(-c2nnc(CN3CCC=C(F)C3)s2)nc1

MAK-UNK-ae34c249-3
0.321

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CC(=O)Nc1cnccc1-c1ccc(NC(=O)Nc2ccccc2)cn1

MAK-UNK-129dcd6f-8
0.320

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O=C(Nc1ccccc1)Nc1c(F)ncc2[nH]ccc12

SID-ELM-b654bfa2-17
0.320

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Cc1ccc2[nH]cc(CCC(=O)NCC(=O)Nc3cccnc3)c2c1

MAR-TRE-04c86cea-51
0.318

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CC(=O)NCCc1c[nH]c2ccc(OS(=O)(=O)O)cc12

JOH-MSK-a63bdd1d-5
0.316

View
O=C(Nc1ccccc1)Nc1cncc2[nH]ncc12

SID-ELM-2583a2cd-10
0.316

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Nc1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-1
0.315

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O=C(Nc1ccccc1)Nc1c(Cl)ncc2[nH]cnc12

SID-ELM-8b394441-13
0.312

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O=C(Nc1ccccc1)Nc1c(F)ncc2[nH]cnc12

SID-ELM-b654bfa2-19
0.312

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CNc1cnc(Cl)c(NC(=O)Nc2ccccc2)c1

SID-ELM-8b394441-6
0.312

View
CC(=O)NCCc1c[nH]c2c(OCc3ccccc3)cc(F)cc12

NAU-LAT-81109c57-5
0.311

View
CC(=O)NCCc1c[nH]c2ccccc12

SAN-PRS-3c4a6997-2
0.311

View
CC(=O)NCCc1c[nH]c2c(Nc3ccc(NC(C)=O)cc3)cc(F)cc12

GAB-REV-4a4e2ff3-14
0.311

View
O=C(CNCc1c[nH]c2ccc(F)cc12)NCc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-176ca439-5
0.310

View
O=C(CNCc1c[nH]c2ccc(F)cc12)NCc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-72b7ba6b-1
0.310

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CC(=O)NCCc1c[nH]c2c(NCC(=O)Nc3cccnc3)cc(F)cc12

TAM-UNI-c140e31a-3
0.310

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N=C(N)NCCc1ccc(NC(=O)Nc2cccnc2)cc1

WIL-UNI-5578df48-14
0.309

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O=C(Nc1ccccc1)Nc1c(Cl)ncc2[nH]ncc12

SID-ELM-8b394441-14
0.309

View
CC(=O)NCCc1c[nH]c2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc12

JOH-MSK-a63bdd1d-6
0.309

View
CC(=O)NCCc1c[nH]c2c(CC(=O)Nc3ccncc3)cc(F)cc12

TAM-UNI-c140e31a-2
0.308

View
O=C(Nc1ccccc1)Nc1c[nH]c2ncc(CNC(=O)c3ccccc3)cc12

NIC-UNI-0cb6411b-1
0.308

View
CC(=O)NCCc1c[nH]c2c(C(Nc3cccnc3)C(=O)Nc3ccncc3)cc(F)cc12

TAM-UNI-c140e31a-22
0.308

View
O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCCc1c[nH]c2ccc(Cl)cc12

MAR-TRE-fd17a9b8-1
0.307

View
CC(=O)NCCc1c[nH]c2c(Cc3nc4ccccc4[nH]3)cc(F)cc12

GAB-REV-4a4e2ff3-3
0.306

View
O=C(NCCc1c[nH]c2ccccc12)NCc1ccccc1-n1cccn1

AAR-UNI-c25c2f1e-72
0.306

View
O=C(Nc1ccccc1)Nc1c(Cl)ncc2[nH]ccc12

SID-ELM-8b394441-10
0.306

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

MAK-UNK-be5ffcbc-9
0.305

View
COc1cncnc1N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1

MAR-TRE-3724962b-29
0.304

View
Nc1cnc(Cl)c(NC(=O)Nc2ccccc2)c1

SID-ELM-8b394441-5
0.304

View
O=C(Cc1csc(-c2ccccc2F)n1)NCCc1c[nH]c2ccccc12

MAR-TRE-fd17a9b8-18
0.304

View
O=C(Nc1ccccc1)Nc1cncc2[nH]ccc12

SID-ELM-2583a2cd-8
0.302

View
CC(=O)Nc1ccc(-n2cnc(C(=O)NCCc3ccccc3)c2)nc1

MAR-TRE-74c6519b-100
0.302

View
O=C(Nc1ccccc1)Nc1cncc2[nH]cnc12

SID-ELM-2583a2cd-9
0.299

View
C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1nnc2ccccn12

AAR-UNI-c25c2f1e-26
0.298

View
Cc1ccc(S(=O)(=O)NC(=O)NCCc2c[nH]c3ccccc23)cc1

MAR-TRE-fd17a9b8-35
0.298

View
Cc1ncncc1NC(=O)Nc1ccccc1

HAN-NEW-5f56c3bc-1
0.297

View
CC(=O)NCCc1c[nH]c2c(NS(=O)(=O)c3ccccc3)cc(F)cc12

NAU-LAT-81109c57-3
0.296

View
CC(=O)NC(Cc1c[nH]c2ccc(F)cc12)N1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

MAK-UNK-10572812-2
0.296

View
O=C(Nc1ccccc1)Nc1c(F)ncc2nccnc12

SID-ELM-b654bfa2-7
0.296

View
O=C(Nc1ccccc1)Nc1c(Cl)ncc2nccnc12

SID-ELM-8b394441-15
0.296

View
Nc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-5
0.295

View
CN(C)c1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-3
0.295

View
C=CC(=O)N1CCN(Cc2ccc(CNC(=O)CNCc3c[nH]c4ccc(F)cc34)cc2)CC1

MAK-UNK-10dfa458-15
0.294

View
O=C(Nc1ccccc1)Nc1cncc(N2CCN(C(=O)Cc3c[nH]c4ncccc34)CC2)c1

MAK-UNK-de8f6d00-7
0.294

View
O=C(Nc1ccccc1)Nc1c(F)ncc2ncccc12

SID-ELM-b654bfa2-4
0.293

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Discussion:

Contributor: Maksym Voznyy - Fri, 27 Mar 2020 16:52:55 +0000