Molecule Details

MEL-NAT-8c3652c8-5 View Submission
NC(=O)c1cccc(NC(=O)[C@@]2(c3ccccc3)CCC(=O)NC2)c1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
NC(=O)c1cccc(NC(=O)[C@@]2(c3ccccc3)CCC(=O)NC2)c1
MW: 337.14
Fraction sp3: 0.21
HBA: 3
HBD: 3
Rotatable Bonds: 4
TPSA: 101.29
cLogP: 1.57
Covalent Warhead: ✗
Covalent Fragment: ✗

NC(=O)c1cccc(NC(=O)NCc2noc3ccc(F)cc23)c1

WIL-UNI-1faa9b10-47
0.299

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NC(=O)c1cccc(NC(=O)NCC(O)c2c(F)cccc2F)c1

WIL-UNI-1faa9b10-46
0.295

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NC(=O)c1cccc(NC(=O)NC2COc3ccc(F)cc3C2)c1

WIL-UNI-1faa9b10-36
0.276

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O=C(Cc1ccccc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-6
0.272

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O=C1CC[C@@H](C(=O)Nc2cccc(Cl)c2)CN1

JAG-UCB-ef2c0e8e-10
0.264

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CCC(=O)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-11
0.264

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O=C1CC[C@H](C(=O)Nc2cccc(Br)c2)N1

JAG-UCB-ef2c0e8e-2
0.262

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O=C(Nc1cccc(C2(I)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-38
0.257

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NC(=O)NC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-8373f97b-1
0.253

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CNCC1CC1(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-6
0.250

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C=CC(=O)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-9
0.250

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N=C(N)c1cccc(N(C(=O)Nc2cccnc2)c2ccccc2)c1

EMI-TUK-a58865cc-1
0.250

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O=C(COC(=O)C1(c2ccccc2)CCC1)c1c[nH]c2ccccc12

RED-RED-10c9212c-9
0.247

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CS(=O)(=O)NCC1CC1(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-3
0.247

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O=C1CC(c2cccc(NC(=O)c3cncnc3)c2)CC(=O)N1

MAR-TRE-9d18ae8c-2
0.247

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O=C(CC1(Oc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-3
0.247

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

MAR-TRE-799db12b-39
0.247

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Cn1cc(S(N)(=O)=O)cc1CC(=O)Nc1cccc(C(=O)NCc2ccccn2)c1

IAN-BAS-36ca50f1-1
0.245

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CC1(c2cccc(NC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-35
0.245

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O=C(Nc1cccc(C2(Cl)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-36
0.245

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O=C(Nc1cccc(C2(F)CC2)c1)Nc1cncc2c1CCCC2

DAR-DIA-0cde14eb-37
0.245

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O=C(O)c1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)O)c1

WEI-UNI-64684f14-1
0.244

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CCNC(=O)c1cccc(NC(=O)NCCNC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-30
0.244

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O=C(CC1(Oc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-1
0.242

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O=C(Cc1cncnc1)Nc1cccc(CCCc2ccccc2)c1

BAR-COM-4e090d3a-11
0.242

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O=C(CC1(c2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-4
0.242

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O=C(Nc1cccc(Cl)c1)[C@@]1(c2cccnc2)CO1

BEN-DND-61647d40-19
0.242

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N#CC1(c2cccc(NC(=O)Nc3cncc4c3CCCC4)c2)CC1

DAR-DIA-0cde14eb-39
0.240

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CC(=O)c1cccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

LON-WEI-4d77710c-6
0.240

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O=C(Nc1cccc(CN2C(=O)CNC2=O)c1)c1cncnc1

MAR-TRE-66ac689e-31
0.240

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CC(=O)c1cccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

LON-WEI-5e7d1b3e-6
0.240

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Cc1ccncc1NC(=O)Nc1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-8
0.240

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O=C(CC1(Oc2ccccc2)CCC1)Nc1cccnc1

CHR-SOS-70e4c98a-8
0.239

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O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2ccccc2)c1

AAR-UNI-c25c2f1e-65
0.239

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O=C(NCc1ccccc1)NCc1cccc(NC(=O)c2ccccc2)c1

AAR-UNI-c25c2f1e-2
0.239

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O=C1CC(c2cccc(NC(=O)Cc3cncnc3)c2)CN1

RAL-MED-2de63afb-3
0.237

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O=C(Cc1cccnc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-1
0.237

View
O=C(Cn1c(=O)[nH]c2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-14
0.237

View
O=C(CC1(c2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-1
0.237

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O=C(Nc1cccnc1)Nc1cccc(CCC2(CO)CC2)c1

BAR-COM-21d20d65-4
0.235

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CCNC(=O)C[S+]([O-])c1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-43
0.235

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Cc1ccncc1NC(=O)Cc1cccc(C(N)=O)c1

ANN-UNI-98d2bf15-2
0.234

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CC(=O)c1cccc(NC(=O)C2CCN(C(=O)CCl)CC2)c1

LON-WEI-120e5cf5-19
0.234

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NC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-15
0.233

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NC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-8
0.233

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CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccnc2Cl)c1

MAR-TRE-3e4e6814-63
0.232

View
COc1cccc(C2(C(=O)Nc3ccc(N)nc3)CCCC2)c1

MAR-TRE-f6f5f473-91
0.232

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

MAR-TRE-66ac689e-8
0.232

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C=CC(=O)Nc1cccc(C(=O)N2CCSCC2)c1

JOO-IND-6372a4f3-1
0.231

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O=C(CC1(Oc2ccccc2)CC1)Nc1cccnc1

CHR-SOS-70e4c98a-6
0.231

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O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.231

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O=C(O)c1cccc(NC(=O)[C@@H]2[C@H]3C[C@H]4OC(=O)[C@@H]2[C@H]4C3)c1

WEI-UNI-64684f14-4
0.230

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Cc1ccncc1NC(=O)Nc1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-5
0.229

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O=C(C[C@@]1(C(=O)Nc2cccnc2)CCNC1)Nc1cccnc1

MAR-TRE-7f7bb9f0-46
0.228

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C/C=C/C(=O)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-10
0.228

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O=C(CCl)Nc1cccc(C(=O)N2CCSCC2)c1

AAR-POS-d2a4d1df-38
0.228

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C[C@]1(CCc2cccc(NC(=O)Nc3cccnc3)c2)NC[C@@H]1O

BAR-COM-21d20d65-2
0.228

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NC(=O)c1cccc(CNC(=O)NCc2cnn(-c3ccccc3)c2)c1

AAR-UNI-c25c2f1e-25
0.228

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O=C(CCl)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-1e8f9e3c-3
0.228

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CC[C@@H](CNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1

AAR-UNI-c25c2f1e-75
0.227

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Cc1ccncc1NC(=O)Nc1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-6
0.227

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Cc1ccncc1NC(=O)Nc1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-7
0.227

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O=C(Nc1cccc(N2C(=O)CCNC2=O)c1)c1cncnc1

MAR-TRE-a9136c7b-42
0.227

View
COc1ccc(C(=O)Nc2cccc(/C=C3/C(=O)NC(=O)c4ccccc43)c2)cc1

LON-WEI-ff7b210a-6
0.226

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O=C(NCc1cccc(NC(=O)c2ccccc2)c1)Nc1ccccc1

AAR-UNI-c25c2f1e-82
0.226

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NC1([C@H](O)CCc2cccc(NC(=O)Nc3cccnc3)c2)CC1

BAR-COM-21d20d65-1
0.225

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O=C(Nc1cccc(C2(I)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-53
0.225

View
O=C(NC1(c2ccccc2)CCNC1)c1cncnc1

MAR-TRE-4f781e27-21
0.225

View
O=C(Cc1cncnc1)Nc1cccc(OC2CC(=O)N2)c1

BAR-COM-4e090d3a-39
0.224

View
O=C1CC(Oc2cccc(NC(=O)C(=O)c3cncnc3)c2)N1

RAL-MED-2de63afb-4
0.224

View
O=C(Nc1cccc(C(=O)N2CCSCC2)c1)C(F)Cl

JOO-IND-6372a4f3-2
0.223

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CCC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-9
0.222

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Cc1ccncc1NC(=O)Nc1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-9
0.222

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Nc1ccc(NC(=O)C2(c3cccc(Cl)c3)CCOCC2)cn1

MAR-TRE-04c86cea-78
0.220

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O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cncnc1

MAR-TRE-799db12b-25
0.220

View
O=C(Nc1ccccc1)c1cccc(Cl)c1

CHR-SOS-7098f804-8
0.220

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NC(=O)c1cccc(CNC(=O)NCCc2ccc(-n3cccn3)cc2)c1

AAR-UNI-c25c2f1e-7
0.219

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NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCCC2)c1

CHR-SOS-70e4c98a-4
0.219

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Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1

EDG-MED-0da5ad92-11
0.219

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Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC1

JAN-GHE-83b26c96-20
0.219

View
CC(=O)Nc1cccc(N2CCNC2=O)c1

MAK-UNK-7a704a63-2
0.218

View
CC(=O)Nc1cccc(N2CCNC2=O)c1

MAK-UNK-c8c8f7e2-14
0.218

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NC1NCC(c2cccc(NC(=O)Nc3cccnc3)c2)O1

WIL-UNI-5578df48-23
0.218

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NS(=O)(=O)c1cccc(C2(CC(=O)Nc3cccnc3)CCC2)c1

CHR-SOS-e960e883-3
0.218

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Nc1cn(CC(=O)Nc2cccc(Cl)c2)nn1

JAG-UCB-252a2f58-1
0.217

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-bfb445d4-1
0.216

View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-3b92565d-14
0.216

View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-12
0.216

View
O=C(Nc1cccnc1)Nc1cccc(Cc2ccccc2O)c1

WIL-UNI-5578df48-26
0.216

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COc1cccc(NC(=O)c2cccc(NC(=O)CCC(=O)O)c2)c1

MAR-TRE-fd17a9b8-63
0.216

View
O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-12
0.216

View
O=C(Nc1ccccc1)c1ccccc1

CHR-SOS-7098f804-9
0.216

View
CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-9159f8ed-4
0.216

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CC(=O)Nc1cccc(N2CNCC2=O)c1

MAK-UNK-7a704a63-3
0.216

View
CC(=O)Nc1cccc(N2CNCC2=O)c1

MAK-UNK-c8c8f7e2-13
0.216

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N#CC1(c2ccccc2)CCC(=O)N1CCO

MAR-TRE-0fda4e82-92
0.216

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O=C(Nc1cccnc1)C1(c2ccc3c(c2)OCCO3)CCCC1

MAR-TRE-f6f5f473-25
0.216

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CC1(c2cccc(NC(=O)Nc3cncc4ccccc34)c2)CC1

DAR-DIA-0cde14eb-50
0.216

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CCNC(=O)NCC(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-40
0.215

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CN1CCN(CC(=O)Nc2ccc(Cc3cccc(C(N)=O)c3)nc2)CC1

MAR-TRE-3e4e6814-22
0.215

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Discussion:

Contributor: M. ELIZABETH SOBHIA, NATONAL INSTITUTE OF PHARMACEUTICAL EDUCATION AND RESEARCH (NIPER), SAS NAGAR, PUNJAB, INDIA - Thu, 23 Jul 2020 17:52:55 +0000