Molecule Details

ALP-POS-8ed8d9ec-16 View Submission
Cc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnc3ccccn23)cc1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
Cc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnc3ccccn23)cc1
MW: 359.17
Fraction sp3: 0.19
HBA: 5
HBD: 1
Rotatable Bonds: 5
TPSA: 64.22
cLogP: 3.34
Covalent Warhead: ✗
Covalent Fragment: ✗

CN(C)c1ccc(C(Cc2ccoc2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-8ed8d9ec-4
0.553

View
Cc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-bad7201a-11
0.547

View
CN(C)c1ccc(C(Cc2ccsc2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-a3de0cb1-10
0.540

View
CCC(=O)Nc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-8ed8d9ec-5
0.429

View
O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

PET-UNK-e44ffd04-1
0.391

View
O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

NAU-LAT-a5c7d7cb-12
0.391

View
O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

BEN-DND-02317c5c-8
0.391

View
CN(C)c1ccc(N(Cc2ccccc2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-bad7201a-10
0.383

View
Cc1ccc(C(Cc2ccccc2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-a3de0cb1-6
0.383

View
CN(C)c1ccc(N(Cc2ccoc2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-bad7201a-3
0.371

View
Cc1ccc(C(Cc2cnn(C)c2)C(=O)Nc2n[nH]c3ccccc23)cc1

ALP-POS-a3de0cb1-5
0.367

View
Cn1cc(CN(C(=O)Nc2nnc3ccccn23)c2ccc(N3CCCCC3)cc2)cn1

ALP-POS-a3de0cb1-4
0.352

View
O=C(Nc1nnc2ccccn12)N(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-bad7201a-1
0.343

View
Cc1ccc(C(Cc2cccc(Cl)c2)C(=O)Nn2nnc3ccccc32)cc1

ALP-POS-8ed8d9ec-15
0.320

View
CCC(=O)Nc1ccc(C(Cc2ccccc2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-8ed8d9ec-11
0.302

View
Cc1ccc(N(Cc2ccn(C)c2)C(=O)Cn2cnc3ccccc32)cc1

ALP-POS-bad7201a-4
0.279

View
Cn1ccc(CNC(=O)Cc2nnc3ccc(O)cn23)c1

ALP-POS-c0ee8219-1
0.278

View
COc1ccc2nnc(CC(=O)NCc3ccn(C)c3)n2c1

ALP-POS-c0ee8219-9
0.273

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Cc1ccc(SCC(=O)NCCCn2nc3ccccn3c2=O)cc1

AAR-UNI-c25c2f1e-85
0.267

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Cn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(-c3ccccc3)cc2)c1

MAD-UNK-b1ea4171-1
0.264

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Cn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(-c3ccccc3)cc2)c1

MAD-UNK-84a4f939-1
0.264

View
Cc1ccncc1NC(=O)CNC(=O)c1nnc2ccccn12

GAB-REV-70cc3ca5-2
0.260

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CC(C)C(NC(=O)c1cncnc1)c1nnc2ccccn12

MAR-TRE-a9136c7b-67
0.258

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O=C(CCCc1nnc2ccccn12)Nc1cccnc1

MAR-TRE-04c86cea-93
0.257

View
Cc1ccc([C@H](C)NC(=O)NCc2ccccc2Cn2cccn2)cc1

AAR-UNI-c25c2f1e-17
0.257

View
CC(NCc1cnc2ccccn12)c1nnc2ccccn12

WIL-UNI-2a57d06c-28
0.255

View
CN(Cc1nnc2ccccn12)C(=O)c1ccnc2ccccc12

WIL-UNI-d4749f31-7
0.255

View
CN(Cc1nnc2ccccn12)C(=O)c1ccnc2ccccc12

WIL-UNI-2a57d06c-1
0.255

View
COc1ccc(C(Cc2cnn(C)c2)C(=O)Nc2c[nH]c3ccccc23)cc1

ALP-POS-a3de0cb1-14
0.255

View
CCC(=O)Nc1ccc(C(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

RAL-THA-4a5dabff-6
0.254

View
Cn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(NC(=O)c3ccccc3)cc2)c1

RUT-UNI-630c5802-5
0.254

View
CC(NC(=O)c1ccc2oc(=S)[nH]c2c1)c1nnc2ccccn12

WIL-UNI-d4749f31-45
0.250

View
O=C(Nc1nnn2ccccc12)C(Cc1ccsc1)c1ccc(N2CCCCC2=O)cc1

ALP-POS-a3de0cb1-8
0.250

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

AAR-UNI-c25c2f1e-26
0.250

View
COc1ccc(C(Cc2ccsc2)C(=O)Nc2n[nH]c3ccccc23)cc1

ALP-POS-a3de0cb1-3
0.248

View
Cc1ccc(S(=O)(=O)NC(=O)Cn2ccccc2=O)cc1

JAN-GHE-4287bd1a-2
0.247

View
Cc1ccc(C(=O)Nc2c(-c3cnn(C)c3)nc3ccccn23)cn1

WIL-UNI-d4749f31-24
0.245

View
COc1cc2nnc(CC(=O)NCc3ccn(C)c3)n2cc1OC

ALP-POS-c0ee8219-5
0.245

View
CC(NC(=O)c1c(Cl)nc2ccccn12)c1nnc2ccccn12

WIL-UNI-d4749f31-28
0.245

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Cc1nc(C)c(CC(=O)N2CCCC(c3nnc4ccccn34)C2)c(=O)[nH]1

MAR-TRE-c8530538-82
0.243

View
O=C(NCc1cnc2ccccn12)c1cnc2ccccn2c1=O

MAR-TRE-c8530538-77
0.242

View
CC(NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1nnc2ccccn12

TAT-ENA-80bfd3e5-48
0.241

View
COc1cc2nnn(CC(=O)NCc3ccn(C)c3)c2cc1OC

ALP-POS-182116e9-1
0.240

View
Cc1cccc(N2CCN(C(=O)c3cnc4ccccn4c3=O)CC2)c1

UNK-UNK-2ede4078-79
0.236

View
O=C(Nn1nnc2ccccc21)C(Cc1ccoc1)c1ccc(N2CCCCC2=O)cc1

ALP-POS-8ed8d9ec-8
0.235

View
CN(C)c1ccc(C(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

RAL-THA-4a5dabff-5
0.234

View
CCc1ccccc1Nc1nc(N)nc(CSc2nnc3ccccn23)n1

SER-UNI-985a0e14-4
0.234

View
Cc1ccc2nnc(CNC(=O)c3cncnc3)n2c1

MAR-TRE-8190bb11-73
0.232

View
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cnc2ccccn12

BEN-DND-02317c5c-1
0.232

View
COc1ccc2nnc(CC(=O)NC(CC(N)=O)c3cccn3C)n2c1

ALP-POS-c0ee8219-11
0.231

View
Cn1cc(CN(C(=O)Cc2nnc3ccccn23)c2ccc(N3CCCCC3)cc2)cn1

ALP-POS-7c842ab8-2
0.231

View
CCC(=O)Nc1ccc(C(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cn1

RAL-THA-4a5dabff-7
0.229

View
CCSc1cccc(CC(=O)Nc2cnc3ccccn23)c1

CAR-UNK-140e3209-1
0.226

View
Cc1ccncc1NC(=O)C(CN1CCC(O)CC1)c1ccccc1

SAM-UNK-2684b532-10
0.226

View
Cn1ccc(CN(C(=O)Cc2cccnc2)c2ccc(NC(=O)c3ccccc3)cc2)c1

RUT-UNI-630c5802-6
0.226

View
Cn1ccc(CN(C(=O)Nn2nnc3ccccc32)c2ccc(N3CCCCC3)cc2)c1

ALP-POS-bad7201a-12
0.225

View
CCC(C(=O)Nc1cnncc1C)c1cccc(Cl)c1

JAN-GHE-83b26c96-1
0.224

View
CN(C)c1ccc(C(Cc2ccsc2)C(=O)Nn2cnc3ccccc32)cc1

ALP-POS-a3de0cb1-7
0.223

View
Cc1ccncc1CC(=O)N(Cc1ccn(C)c1)c1ccc(NC(=O)c2ccccc2)cc1

RUT-UNI-630c5802-7
0.222

View
O=C(NCc1cccn2nccc12)c1cnc2ccccn2c1=O

MAR-TRE-c8530538-42
0.222

View
Cn1ccc(CN(C(=O)Cc2ccc(N)nc2)c2ccc(NC(=O)c3ccccc3)cc2)c1

RUT-UNI-630c5802-8
0.222

View
CC(CNC(=O)c1cnc2ccccn12)Nc1nc2ccccc2o1

WIL-UNI-d4749f31-41
0.221

View
CN(Cc1nnc2ccccn12)C(=O)N(Cc1cccs1)c1ccc(Br)cc1

AAR-POS-8a4e0f60-11
0.221

View
Cc1nc2ccc(NCc3cnc4ccccn34)cn2n1

WIL-UNI-2a57d06c-13
0.221

View
Cc1ccncc1NC(=O)C(C)Cc1ccccc1

BEN-DND-93268d01-14
0.221

View
O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccn12

PET-UNK-8df914d1-2
0.220

View
O=C(Nn1nnc2ccccc21)C(Cc1cccc(Cl)c1)c1ccc(N2CCCCC2=O)cc1

ALP-POS-a3de0cb1-13
0.220

View
Cn1ccc(CNC(=O)Cn2nnc3c2CCNC3)c1

ALP-POS-c0ee8219-13
0.217

View
COC(=O)c1cc2c(=O)[nH]c(=O)n(CCc3ccccc3)c2nc1C

MAT-POS-b5746674-136
0.217

View
COCCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n3ccccc3nc21

KEI-TRE-d5e2018a-11
0.217

View
COCCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n3ccccc3nc21

MAR-TRE-d0525fbf-35
0.217

View
COc1ccc([C@@H](C)NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)cc1OC

MAR-TRE-b77b7921-68
0.217

View
O=C(Nn1cnc2ccccc21)C(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-bad7201a-8
0.216

View
Cn1cccc1C(CC(N)=O)NC(=O)Cc1nnc2ccc(O)cn12

ALP-POS-c0ee8219-3
0.215

View
CCC(C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1)c1ccccc1

MAT-POS-b5746674-123
0.215

View
O=C(Cn1nnc2ccccc21)C(Cc1ccsc1)c1ccccc1

RAL-THA-4a5dabff-4
0.215

View
CCc1nc(CNC(=O)Cc2cnc3ccccn23)cc(=O)[nH]1

MAR-TRE-c8530538-12
0.214

View
Cc1ccncc1NC(=O)C(CO)c1ccccc1

BEN-DND-93268d01-3
0.213

View
Cc1ccc(NC(=O)C(C#N)C(=O)CC(C)C)cc1

JOH-UNI-c7afdb96-11
0.211

View
Cc1ccc(-c2cc(-c3ccccc3Cl)nc(NC(=O)NCc3ccccc3)n2)cc1

MAT-GRU-7002a1a0-1
0.211

View
Cc1ccn(CC(=O)NCc2nccn2CCc2ccccc2)c(=O)c1

BAR-COM-0f94fc3d-4
0.211

View
Cc1ccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)cc1

GIA-UNK-7337c2f3-7
0.211

View
COCc1nc2c(NC(=O)CNC(C)=O)cccn2n1

MAR-TRE-7f7bb9f0-79
0.210

View
CCc1nc(SCC(=O)Nc2ccc(C)cc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-96
0.210

View
Cc1nc2ccccn2c1CC(=O)N1Cc2nc(C)n(C)c(=O)c2C1

MAR-TRE-c8530538-36
0.209

View
COCCNC(=O)C(c1ccc(C)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21

MAR-LAB-ff9967db-3
0.208

View
NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)n1ccccc1=O

MAR-SOS-82e3a7c7-11
0.208

View
NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)n1ccccc1=O

MAR-SOS-c7881798-1
0.208

View
Cc1ccccc1C(C(=O)NCC(O)Cn1ccnn1)c1ccccc1

BAR-COM-4e090d3a-12
0.208

View
Cc1ccc(S(=O)(=O)Nc2c(-c3cccnc3)nc3ccccn23)c(C)c1

FRA-BIO-8bf1eac9-1
0.207

View
O=C(CCSc1ccccc1F)NCCn1nc2ccccn2c1=O

AAR-UNI-c25c2f1e-48
0.207

View
O=C(NC1CCC(NC(=O)c2cnc3ccccn3c2=O)C1)c1ccncc1

MAR-TRE-c8530538-51
0.207

View
O=C(CNc1c(-c2ccccc2)nc2ccccn12)N/N=C/c1cccc2ccccc12

ROD-LAS-d5538ff9-4
0.207

View
COc1ccc(C(Cc2cccc(Cl)c2)C(=O)Nn2cnc3ccccc32)cc1

ALP-POS-8ed8d9ec-3
0.207

View
Cn1nnnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-0fda4e82-56
0.206

View
Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccccc1

DAN-RED-da448e80-1
0.206

View
O=C(Cc1cccc(Cl)c1)Nc1ncc2ccccn12

BEN-DND-02317c5c-9
0.206

View
Cc1ccncc1NC(=O)[C@@H](CNS(C)(=O)=O)c1ccccc1

PED-UNI-5b7f1100-1
0.206

View
Cc1ccncc1NC(=O)C(CNS(C)(=O)=O)c1ccccc1

DRE-WAB-eb790b7a-1
0.206

View
O=C(Cc1cccc(Cl)c1)Nc1ncc2ccccn12

EDJ-MED-50fe53e8-4
0.206

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Discussion:

Contributor: Alpha Lee, PostEra - Wed, 19 Aug 2020 13:27:10 +0000