Molecule Details

BAR-COM-0f94fc3d-60 View Submission
COc1ccncc1NC(=O)Cn1ccc2ccc(Br)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
COc1ccncc1NC(=O)Cn1ccc2ccc(Br)cc21
MW: 359.03
Fraction sp3: 0.12
HBA: 4
HBD: 1
Rotatable Bonds: 4
TPSA: 56.15
cLogP: 3.45
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter9_metal

aryl bromide

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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Cc1ccncc1NC(=O)Cn1ccc2ccc(Cl)cc21

BAR-COM-0f94fc3d-41
0.488

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Cc1ccncc1NC(=O)Cn1ccc2ccc(F)cc21

BAR-COM-0f94fc3d-18
0.482

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COc1ccncc1NC(=O)CN1CCN(C(C)=O)CC1

BEN-DND-6de5dfa0-21
0.469

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

BAR-COM-0f94fc3d-34
0.417

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COc1ccncc1NC(=O)Cc1cccc(Cl)c1

JIN-POS-6dc588a4-3
0.412

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COc1ccncc1NC(=O)C(O)c1cccc(Br)c1

BAR-COM-0f94fc3d-23
0.398

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O=C(Cn1ccc2ccc(F)cc21)Nc1cncc(Cl)c1Cl

BAR-COM-0f94fc3d-15
0.380

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COc1ccncc1NC(=O)Cc1csc2ccc(Cl)cc12

BAR-COM-0f94fc3d-44
0.379

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O=C(Cn1ccc2ccc(Cl)cc21)Nc1cccnc1F

BAR-COM-0f94fc3d-27
0.374

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COc1ccncc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-49
0.363

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COc1ccncc1NC(=O)Cc1ccc(Cl)c2cccnc12

BAR-COM-0f94fc3d-54
0.351

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COc1ccncc1NC(=O)C(C)(C)c1cc(F)cc(C#N)c1

BAR-COM-0f94fc3d-45
0.347

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COc1ccc2c(ccn2CC(=O)Nc2cccnc2)c1

MAR-TRE-67513f76-55
0.344

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COc1ccc(Br)cc1C(N)C(=O)Nc1cnccc1C

BAR-COM-0f94fc3d-58
0.333

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Cc1cnn(-c2ccncc2NC(=O)Cn2cc(C)c3ccccc32)c1

BAR-COM-0f94fc3d-20
0.311

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

JIN-POS-6dc588a4-6
0.309

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Cc1ccncc1NC(=O)CCCBr

ALE-HEI-f28a35b5-12
0.301

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Cc1ccncc1NC(=O)Cc1cccc(Br)c1

JAN-GHE-83b26c96-12
0.300

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Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-09b88bf4-4
0.293

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Cc1ccncc1NC(=O)CN1CCNC(=O)C1

BEN-DND-6de5dfa0-4
0.293

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CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-09b88bf4-6
0.290

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CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-7
0.290

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Cc1ccncc1NC(=O)CN1CCC(C)CC1

EDJ-MED-3c65e9ce-4
0.289

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Cc1ccncc1NC(=O)CN1CCn2c(cnc2C)C1

BEN-DND-6de5dfa0-9
0.289

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Cc1ccncc1NC(=O)CN1CCN(C)CC1=O

BEN-DND-22e6b372-2
0.287

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CC(=O)n1cc(N(C)CC(=O)Nc2cnccc2C)c2ccccc21

GAB-REV-70cc3ca5-10
0.287

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Cc1cc(C)c2nc(C(=O)NCC(=O)Nc3cnccc3C)sc2c1

GAB-REV-70cc3ca5-14
0.287

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Cc1ccncc1NC(=O)CN1CCCC1=O

BEN-DND-22e6b372-4
0.286

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Cc1ccncc1NC(=O)CC(C)C(C)C

MAT-POS-590ac91e-11
0.286

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COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

MAT-POS-c9973a83-1
0.284

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Cc1ccncc1NC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1

BEN-DND-09b88bf4-8
0.284

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-09b88bf4-5
0.284

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Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.284

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.284

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O=C(Nc1ccccc1)Nc1cnccc1Oc1cccc(Br)c1

WIL-UNI-5578df48-13
0.283

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Cc1ccncc1NC(=O)CN1CCN(C)C(=O)C1

BEN-DND-6de5dfa0-5
0.283

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C)C(=O)C1

BEN-DND-22e6b372-1
0.281

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Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.281

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Cc1cn(CC(=O)Nc2cncc(Cl)c2Cl)c2ccccc12

BAR-COM-0f94fc3d-14
0.280

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COc1cccc(CC(=O)Nc2cnccc2C)c1

EDJ-MED-e58735b6-1
0.280

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Cc1ccncc1NC(=O)CN1CCCCC1=O

BEN-DND-22e6b372-3
0.280

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C=CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

NIR-THE-b7e8e081-1
0.280

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COc1cc(Br)ccc1Nc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

LON-WEI-9739a092-3
0.278

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

EDJ-MED-3c65e9ce-1
0.278

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-93268d01-8
0.278

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Cc1ccncc1NC(=O)CN1CCCc2ccccc21

BEN-DND-93268d01-12
0.277

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Cc1ccncc1NC(=O)CN1CCCc2ccccc21

BEN-DND-6de5dfa0-13
0.277

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.275

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CC(=O)N1CCN(CC(=O)Nc2cnccc2Cl)CC1

BEN-DND-6de5dfa0-19
0.275

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COc1cc(N)cnc1NC(=O)COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

CHO-MSK-6e55470f-10
0.274

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CC(=O)NC1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-14
0.274

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Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.273

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COC1(CC(=O)Nc2cnccc2C)CC1

MAT-POS-590ac91e-9
0.273

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Cc1ccncc1NC(=O)CNC(=O)c1nnc2ccccn12

GAB-REV-70cc3ca5-2
0.272

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Cn1ccc2ccc(CC(=O)Nc3cncc4ccccc34)cc21

ALP-POS-f13221e1-1
0.272

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COc1ccc(CC(=O)Nc2cccc3cnccc23)c(OC)c1

UNK-UNK-2ede4078-22
0.272

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Cc1ccncc1NC(=O)CCc1ccccn1

BEN-DND-93268d01-4
0.272

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CC(=O)N1CCCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-6
0.271

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CC(=O)N(C)C1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-15
0.271

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Cc1ccncc1NC(=O)CN(C)c1cc2ccccc2[nH]1

GAB-REV-70cc3ca5-7
0.270

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CCCc1ccncc1NC(=O)[C@](C)(O)C(C)C

JOH-IMS-d6628593-1
0.270

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Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

BEN-DND-09b88bf4-3
0.269

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Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

NAU-LAT-3f5f3993-5
0.269

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Cc1ccncc1NC(=O)CN1CCN(S(C)(=O)=O)CC1

BEN-DND-6de5dfa0-3
0.269

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Cc1ccncc1NC(=O)Cc1cccc(OC(F)(F)F)c1

ANN-UNI-98d2bf15-5
0.268

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Cc1ccncc1NC(=O)CCCCC(N)N

ALE-HEI-f28a35b5-10
0.267

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CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-09b88bf4-2
0.266

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CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-1
0.266

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CCC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-03406596-7
0.266

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.265

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Cc1ccncc1NC(=O)CCNc1ccc2[nH]ncc2c1

GAB-REV-70cc3ca5-12
0.265

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Cc1ccncc1NC(=O)Cc1ccc(Cl)c(OC2CC(=O)N2)c1

RAL-THA-901e9a10-8
0.264

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Cc1ccncc1NC(=O)CN1CCN(C(=O)CCl)CC1

NIR-THE-b7e8e081-2
0.263

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Cc1ccncc1NC(=O)CN1CCN(C(=O)CCl)CC1

BEN-DND-6de5dfa0-16
0.263

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COc1ncc(Br)cc1Nc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

LON-WEI-9739a092-10
0.263

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C[C@H](CNCCCO)C(=O)Nc1cnccc1OC(F)F

JOH-IMS-d6628593-5
0.263

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Cc1ccncc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21

BAR-COM-0f94fc3d-48
0.262

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Cc1ccncc1NC(=O)CCCCC(=N)N

PET-SGC-6e7c5dc0-1
0.261

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

BAR-COM-0f94fc3d-43
0.261

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Cc1ccncc1NC(=O)Cc1cccc(I)c1

JAN-GHE-83b26c96-13
0.261

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Cc1ccncc1NC(=O)CCc1ccc(F)cc1

BEN-DND-93268d01-5
0.261

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COc1ccc(-c2csc(CC(=O)Nc3cnccc3C)n2)cc1

GAB-REV-70cc3ca5-15
0.260

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COc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

RUB-POS-1325a9ea-9
0.260

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Cc1ccncc1NC(=O)CN1CCn2c(C)cnc2C1

BEN-DND-6de5dfa0-8
0.260

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Cc1ccncc1NC(=O)CN(C)c1cccc(C#N)c1

GAB-REV-70cc3ca5-19
0.260

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COc1cccc2cncc(NC(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-50cce87d-4
0.260

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

NAU-LAT-0543f7f2-5
0.260

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Cc1ccncc1NC(=O)N1CC2(CCNCC2)c2ccc(Br)cc21

SHA-LIV-041af2c0-1
0.259

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COc1ccc2ccccc2c1COc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

CHO-MSK-6e55470f-20
0.259

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

RAL-THA-6b94ceba-8
0.257

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Cc1ccncc1NC(=O)CN1CCN(C(=O)OCc2ccccc2)CC1

BEN-DND-09b88bf4-7
0.257

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COc1ccc(Br)cc1CNC(=O)CN1C(=O)CSc2ncccc21

MAR-TRE-4b834d9a-53
0.257

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COc1ccc(-c2cc(COc3cc(Cl)cc(CC(=O)Nc4cnccc4C)c3)on2)cc1

CHO-MSK-6e55470f-22
0.256

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Cc1ccncc1NC(=O)CC1CCCCC1

ALE-HEI-f28a35b5-6
0.256

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Cc1ccncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-10
0.256

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Cc1ccncc1NC(=O)CC1CCCCC1

EDG-MED-0da5ad92-4
0.256

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Cc1ccncc1NC(=O)CC1CC2CC2C1

MAT-POS-590ac91e-23
0.256

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CC(=O)Nc1ccc(NCC(=O)Nc2cnccc2C)cc1

GAB-REV-70cc3ca5-21
0.256

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Cc1ccncc1NC(=O)CC1CCCNC1

EDG-MED-0da5ad92-9
0.255

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Cc1ccncc1NC(=O)Cc1cccc(C2CC2)c1

ALP-POS-95b75b4d-4
0.255

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Discussion:

Contributor: Bart Lenselink, CompChemist - Sat, 16 May 2020 13:14:00 +0000