Molecule Details

JAG-UCB-cedd89ab-9 View Submission
Nc1ncc(CC(=O)Nc2cc(F)ccc2F)s1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
Nc1ncc(CC(=O)Nc2cc(F)ccc2F)s1
MW: 269.04
Fraction sp3: 0.09
HBA: 4
HBD: 2
Rotatable Bonds: 3
TPSA: 68.01
cLogP: 2.18
Covalent Warhead: ✗
Covalent Fragment: ✗

aniline

aminothiazole

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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NC(=O)c1cc(CNC(=O)C(=O)Nc2cc(F)ccc2F)on1

WIL-UNI-1faa9b10-37
0.385

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O=C(Cc1cc(F)ccc1F)Nc1cnccc1O

MAR-TRE-7f7bb9f0-91
0.338

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O=C(Nc1cc(F)ccc1F)C(=O)NC(CO)c1ccccc1

WIL-UNI-1faa9b10-4
0.329

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CN1CCC2(CC1)N=C(SCC(=O)Nc1cc(F)ccc1F)C(c1ccc(F)cc1)=N2

DAV-UNK-d94803a2-2
0.323

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O=C(Cc1cc(F)ccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-26
0.313

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(F)ccc12

JIN-POS-6dc588a4-11
0.291

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O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cc(F)ccc12

EDJ-MED-c8e7a002-10
0.279

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(F)cc(F)c12

MIC-UNK-7574fcc6-1
0.276

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O=C(Cc1cc(F)cc(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-14
0.276

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Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-12
0.273

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Cc1ccncc1NC(=O)Cc1cccc(F)c1

ALP-POS-95b75b4d-1
0.272

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CCc1cc(F)ccc1-c1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

MAT-POS-f42f3716-4
0.271

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Nc1ncncc1CNC(=O)C(=O)Nc1ccc(F)c(F)c1

WIL-UNI-1faa9b10-3
0.271

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O=C(Cc1cccc(Cl)c1)Nc1cnc(F)c2ccccc12

RUB-POS-1325a9ea-17
0.271

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Cc1cc(F)cc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

MAT-POS-29385cc1-4
0.270

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O=C(COc1ccc(Cl)cc1)Nc1ncc(Cc2ccc(F)cc2)s1

MAT-POS-b5746674-71
0.270

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Cc1nnc(CC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-3
0.269

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Cc1cc(N)ncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-17
0.268

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Cc1c(N)cncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-3
0.268

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O=C(Cc1cc(Cl)cs1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-5
0.267

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O=C(Cc1cccc(Cl)c1)Nc1c(C(F)F)ncc2ccc(F)cc12

JOH-UNI-6fede743-5
0.267

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O=C(Cc1cc(F)cc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-16
0.265

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(F)c12

MIC-UNK-50cce87d-1
0.264

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(F)cc(Cl)c12

EDJ-MED-c5ca5386-1
0.264

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O=C(Cc1cc(Cl)ccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-25
0.264

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(F)c12

RUB-POS-1325a9ea-2
0.264

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O=C(Cc1cc(Cl)ccc1F)Nc1cncc2ccccc12

PET-UNK-dd44aeb6-1
0.264

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O=C(Cc1ccc(Cl)c(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-9
0.261

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O=C(Cc1ccc(Cl)s1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-6
0.259

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O=C(NCC(O)c1cccc(F)c1)C(=O)Nc1cc(Br)ccc1F

WIL-UNI-1faa9b10-17
0.258

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CN(C)c1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F

PET-UNK-d899bab6-2
0.258

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CS(=O)(=O)Oc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F

PET-UNK-7fb4f80a-3
0.258

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(C(F)F)c12

MIC-UNK-51049f1a-5
0.256

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O=C(CCN1CCOCC1)Nc1cc(NC(=O)c2cncnc2)ccc1F

MAR-TRE-c317dd82-23
0.255

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O=C(Cc1ccc(F)cc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-7
0.253

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

JIN-POS-6dc588a4-13
0.253

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Cc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-50cce87d-3
0.250

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O=C(Cc1cncc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-35
0.250

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ncoc12

RUB-POS-1325a9ea-11
0.250

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Cc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

RUB-POS-1325a9ea-3
0.250

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

SAM-UNK-2684b532-13
0.250

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O=C(Cc1cccc(Cl)c1)Nc1cnccc1Cl

ALP-POS-95b75b4d-8
0.250

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Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1

EDG-MED-0da5ad92-13
0.250

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COc1ccncc1NC(=O)Cc1cc(F)c(F)cc1F

BAR-COM-0f94fc3d-34
0.250

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Cc1[nH]ncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-21
0.250

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2ccn(-c3cc(F)ccc3F)n2)c1

CHO-MSK-6e55470f-12
0.250

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O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.250

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Nc1ccc(CC(=O)Nc2ccc(N3CCOCC3)nc2)nc1

MAR-TRE-67513f76-60
0.250

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O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccc(F)cc12

EDJ-MED-c8e7a002-9
0.250

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1cc(F)ccc1F

MAR-TRE-4b834d9a-36
0.248

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O=C(Cc1cc(F)cc(F)c1F)Nc1cnn(CC2CCOC2)c1

JUL-TUD-06b2044f-99
0.247

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2CCC(F)(F)C2O)c1

MAT-POS-044491d2-2
0.247

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CS(N)(=O)=O)c1

RAL-THA-6b94ceba-15
0.247

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COc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-23
0.247

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccc(F)cn12

EDJ-MED-6e43a462-8
0.247

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O=C(Cc1ccc(F)c(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-6
0.247

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CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-5
0.247

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CNc1ccc(F)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-1
0.247

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

TRY-UNI-2eddb1ff-2
0.247

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Nc1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-21
0.247

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N#Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-14
0.247

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

EDG-MED-0da5ad92-8
0.247

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Cc1ccncc1NC(=O)Cc1ccccc1N

JOH-UNI-abfda500-6
0.247

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Cc1ccncc1NC(=O)Cc1ccccc1N

ANN-UNI-98d2bf15-1
0.247

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O=C(Cc1cc(Cl)cc(C(F)(F)C2CCN2)c1)Nc1cncc2ccccc12

PET-UNK-c5865d42-2
0.245

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CC(F)(F)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-8c422e11-1
0.245

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COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F

MAT-POS-29385cc1-2
0.245

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O=C(Cc1cc(F)c(F)c(Cl)c1)Nc1cncc2ccccc12

VLA-UNK-9a7dc93f-1
0.244

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CNS(=O)(=O)Cc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-16
0.244

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O=C(Cc1ccc(Cl)cn1)Nc1cncc2ccccc12

RAL-THA-2d450e86-33
0.244

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O=C(Cc1cc(Cl)co1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-9
0.244

View
O=C(Cc1cccc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-10
0.244

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O=C(Cc1cccc(Cl)c1)Nc1cccc2[nH]ncc12

VLA-UCB-00f2c2b3-7
0.244

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.244

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O=C(Cc1cccnc1)Nc1cc(Cl)cnc1O

BEN-DND-61647d40-17
0.244

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O=C(Cc1cc(Cl)cc(CCCNC(=O)C(F)(F)F)c1)Nc1cncc2ccccc12

PET-UNK-b87f07d0-3
0.243

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COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F

PET-UNK-b38839dc-1
0.242

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COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cc1F

MAT-POS-29385cc1-1
0.242

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COC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-8
0.242

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NS(N)(=O)=O)c1

WIL-MOD-03b86a88-6
0.242

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CNS(N)(=O)=O)c1

NAU-LAT-0543f7f2-7
0.242

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C(N)=O)c1

RAL-THA-6b94ceba-6
0.241

View
Cc1ccncc1NC(=O)Cc1cccc(S(N)(=O)=O)c1

EDJ-MED-e58735b6-3
0.241

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Cc1ncncc1NC(=O)Cc1cccc(Cl)c1

ABI-SAT-4d06482b-2
0.241

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O=C(Cc1ccc(Cl)s1)Nc1cccnc1

DAR-DIA-842b4336-13
0.241

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Cc1c(N)cncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-2
0.241

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O=C(Cc1cc(Cl)cc(OCc2ccc(F)cc2Cl)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-8
0.240

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CC(=O)NCCCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-b87f07d0-1
0.240

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CC3(CC3)CN2)c1

DAR-DIA-23e5a6a0-27
0.240

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(C)c(F)c2F)c1

MAT-POS-f42f3716-6
0.240

View
O=C(Cc1cc(Cl)cc(C(F)(F)CO)c1)Nc1cncc2ccccc12

MIC-UNK-08fa0751-2
0.240

View
O=C(Cc1cc(Cl)cc(OC(F)(F)F)c1)Nc1cncc2ccccc12

PET-UNK-bb7ffe78-2
0.240

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CCC(F)(F)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-8c422e11-2
0.240

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Cn1c(NC(=O)Cc2csc3nccn23)nc2ccc(F)cc21

WIL-UNI-d4749f31-17
0.240

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NC(=O)Nc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MIC-UNK-df9dcda8-3
0.239

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NCS(N)(=O)=O)c1

NAU-LAT-0543f7f2-6
0.239

View
CCCCOc1ccc(Cl)cc1CC(=O)Nc1cnccc1C

EDG-MED-0da5ad92-7
0.239

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CC(C)(C)Oc1ccncc1NC(=O)Cc1cccc(Cl)c1

JIN-POS-6dc588a4-6
0.239

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cnoc12

PET-UNK-b1ef24dc-1
0.239

View
O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cccc(F)c12

EDJ-MED-c8e7a002-13
0.239

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Discussion:

Contributor: Jag Heer, UCB - Fri, 15 May 2020 13:45:23 +0000