Molecule Details

MAR-TRE-f6f5f473-51 View Submission
O=C(Nc1cnccc1O)[C@H]1SCCc2sccc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cnccc1O)[C@H]1SCCc2sccc21
MW: 292.03
Fraction sp3: 0.23
HBA: 5
HBD: 2
Rotatable Bonds: 2
TPSA: 62.22
cLogP: 2.82
Covalent Warhead: ✔️
Covalent Fragment: ✗

O=C(Cc1cccc(Cl)c1)Nc1cnccc1O

ALP-POS-95b75b4d-6
0.362

View
CC[C@H](OC1CCCC1)C(=O)Nc1cnccc1O

MAR-TRE-74c6519b-57
0.329

View
CC(C(=O)Nc1cnccc1O)c1ccccc1

BEN-DND-93268d01-15
0.309

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Cc1ccn(CCNC(=O)C(=O)Nc2cnccc2O)n1

MAR-TRE-9c797165-1
0.303

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O=C(Cc1cc(F)ccc1F)Nc1cnccc1O

MAR-TRE-7f7bb9f0-91
0.291

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Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.279

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O=C1NC[C@@H](C(=O)Nc2cncc3sccc23)c2cc(Cl)ccc21

PET-UNK-7279c968-3
0.279

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Cc1ccncc1NC(=O)C1SCN(CS(C)(=O)=O)C1=O

MAK-UNK-372b0df5-1
0.277

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Cc1ccncc1NC(=O)[C@H]1C[C@](O)(C#N)C1

MAT-POS-590ac91e-26
0.271

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CCO[C@@H]1C[C@H]1C(=O)Nc1cnccc1C

MAT-POS-590ac91e-8
0.267

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Cc1ccncc1NC(=O)C1CC(C2CC2)C1

MAT-POS-590ac91e-18
0.265

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Cc1ccncc1NC(=O)[C@@H]1[C@H]2CCCC[C@H]21

MAT-POS-590ac91e-19
0.265

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Cc1ccncc1NC(=O)[C@@H]1C[C@H]1CF

ERI-UCB-5b47150d-6
0.262

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

MAT-POS-bb423b95-4
0.261

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C1CC1

ALP-POS-95b75b4d-5
0.261

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Cc1ccncc1NC(=O)C1CC(C2CC2Cl)C1

DAR-DIA-6a508060-12
0.259

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Cc1ccncc1NC(=O)C1CCC12CCC2

MAT-POS-590ac91e-22
0.259

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O=C(Nc1cncc2sccc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-7f7e354d-2
0.257

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

SAM-UNK-2684b532-13
0.256

View
O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

ALP-POS-95b75b4d-8
0.256

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Cc1ccncc1NC(=O)C1CCC2(CC2)C1

MAT-POS-590ac91e-21
0.253

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CNc1cccc(CC(=O)Nc2cnccc2C2CC2)c1

ALP-POS-95b75b4d-10
0.253

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O=C(Nc1cnccc1C1CC1)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-1
0.253

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C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.250

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Cc1ccncc1NC(=O)CN1CCCC1=O

BEN-DND-22e6b372-4
0.247

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O=C(Nc1cncc2sccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-7f7e354d-3
0.245

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1-c1ccccc1

ALP-POS-0c2c77e1-1
0.245

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1-c1ccccc1

MAT-POS-bb423b95-3
0.245

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O=C(Cc1cccc(Cl)c1)Nc1cncc2sccc12

JIN-POS-6dc588a4-22
0.245

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CC(C)(C)C(=O)Nc1cnccc1C1OCCO1

MAR-TRE-9c797165-9
0.244

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Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.244

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Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.244

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Cc1ccncc1NC(=O)[C@@H]1CNC(=O)O1

MAT-POS-590ac91e-12
0.244

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Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.244

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N#Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

MAK-UNK-6ca90168-23
0.242

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Cc1ccncc1NC(=O)CN1CCCCC1=O

BEN-DND-22e6b372-3
0.242

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Cc1ccncc1NC(=O)CCOC1CC1

MAT-POS-590ac91e-10
0.241

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O=C(Nc1cnccc1C(F)(F)F)C1CCNc2cc(Cl)c(Cl)cc21

EDJ-MED-ee742daa-2
0.240

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CC(=O)Nc1ccncc1NC(=O)C1Cc2ccc(F)cc21

BAR-COM-0f94fc3d-59
0.240

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)F

SAM-UNK-2684b532-11
0.239

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Cc1ccncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-16
0.239

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O=C(CC1CCCCC1)Nc1cnccc1CO

CHA-KIN-ceadbd93-2
0.239

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Cc1ccncc1NC(=O)N1CCN(C)CC1

SCO-VAN-260d9628-1
0.238

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Cc1ccncc1NC(=O)N1CCN(C)CC1

ALE-HEI-f28a35b5-17
0.238

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C=CC(=O)Nc1cnccc1C#N

MAK-UNK-6ca90168-28
0.237

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Cc1ccncc1NC(=O)[C@@H]1CCc2ccc(Cl)cc21

ADA-UCB-6c2cb422-2
0.237

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NS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

ALP-POS-95b75b4d-7
0.237

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CO[C@@]1(C(=O)Nc2cncc3sccc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-f9b7ae87-3
0.236

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CC(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3sccc23)C1

PET-UNK-7f7e354d-6
0.236

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.236

View
O=C(Nc1cnccc1CO)C(O)C1CCCCC1

CHA-KIN-ceadbd93-3
0.236

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O=C(Nc1cncc2sccc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-7f7e354d-1
0.236

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O=C1NCC(C(=O)Nc2cncc3c2CCC3)c2cccc(Cl)c21

EDJ-MED-c7fc9efa-1
0.236

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Cc1ccncc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1

SAD-SAT-7d5528d9-7
0.235

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CNC(=O)CN1CCN(C)CC1C(=O)Nc1cnccc1C

SIM-DEM-4fb93ec7-1
0.235

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N#Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-29
0.235

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c(Cl)cccc12

MAT-POS-bb423b95-9
0.234

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CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.233

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.233

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O=C(Nc1cnccc1Cl)c1cccc(Cl)c1

CHR-SOS-7098f804-21
0.233

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Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.233

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Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.233

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CC(C)[C@@](C)(O)C(=O)Nc1cnccc1C1CC1

JOH-IMS-d6628593-2
0.233

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C[C@@H](C(=O)Nc1cnccc1C#N)C1CCN(C(=O)CCl)CC1

SAD-SAT-89668ff1-3
0.232

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CO[C@@]1(C(=O)Nc2cncc3sccc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-4
0.232

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COC1(C(=O)Nc2cncc3sccc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-18
0.232

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CC(C(=O)Nc1cnccc1C)=C1CC1

ERI-UCB-5b47150d-4
0.232

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Cc1ccncc1NC(=O)Cc1cccc(C2CC2)c1

ALP-POS-95b75b4d-4
0.232

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Cc1ccncc1NC(=O)Cc1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-1
0.232

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NC(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

JOH-UNI-abfda500-5
0.231

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.231

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(=O)O

JOH-UNI-abfda500-4
0.231

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NC(=O)c1ccncc1NC(=O)Cc1cccc(Cl)c1

ANN-UNI-98d2bf15-3
0.231

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Cc1ccncc1NC(=O)C12CCC(CO1)C2

MAT-POS-590ac91e-29
0.231

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Cc1ccncc1NC(=O)C1C2CCOCC21

MAT-POS-590ac91e-28
0.231

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1NCCC2

JIN-POS-6dc588a4-20
0.230

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Cc1ccncc1NC(=O)CC1CC2CC2C1

MAT-POS-590ac91e-23
0.230

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Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.230

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Cc1ccncc1NC(=O)Cc1ccsc1

MIH-UNI-6b9ca91a-1
0.230

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-09b88bf4-5
0.230

View
Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.230

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CO[C@@]1(C(=O)Nc2cncc3sccc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-24
0.229

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CO[C@@]1(C(=O)Nc2cncc3sccc23)CCOc2ccc(Cl)cc21

PET-UNK-0df12184-5
0.229

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COc1ccc2c(c1)C(C(=O)Nc1cnccc1-n1cccn1)CCC2

BAR-COM-0f94fc3d-43
0.229

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CC(=O)Nc1cnccc1C(c1cccs1)N1CCN(C(C)=O)CC1

MAK-UNK-902cc841-16
0.229

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Cc1ccncc1NC(=O)Cc1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-2
0.229

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CS(=O)(=O)Nc1cnccc1C1CC1

IND-SYN-2c708b29-3
0.228

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CC(=O)N1CCN2[C@H](C(=O)Nc3cnccc3C)COC[C@H]2C1

BEN-DND-6de5dfa0-12
0.228

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O=C(Nc1cnccc1Cl)c1cc(Cl)ccc1O

CHR-SOS-7098f804-10
0.227

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Cc1ccncc1NC(=O)C12CC(CO1)C2

MAT-POS-590ac91e-4
0.227

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

CES-WAB-18e74d70-1
0.227

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CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

PET-SGC-c429dc17-1
0.227

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CSc1ccncc1NC(=O)Cc1ccc2c(c1)CCCC2

BAR-COM-0f94fc3d-49
0.227

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O=C1NCC(C(=O)Nc2cncc3c2COC3)c2cccc(Cl)c21

EDJ-MED-c7fc9efa-3
0.226

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)(F)F

JIN-POS-6dc588a4-4
0.226

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1C(F)(F)F

SAM-UNK-2684b532-12
0.226

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COc1ccncc1NC(=O)Cc1cccc(Cl)c1

JIN-POS-6dc588a4-3
0.226

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Cc1ccncc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-68
0.226

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CC(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1

MAT-POS-bb423b95-5
0.226

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CC(C)(C)c1ccncc1NC(=O)Cc1cccc(Cl)c1

RUB-POS-1325a9ea-19
0.226

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 02 Jul 2020 13:51:05 +0000