Molecule Details

WAR-XCH-bdd24732-1 View Submission
CC(C(=O)N(C(=O)C(C)c1ccccc1)C1CCC(O)CC1)c1ccccc1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CC(C(=O)N(C(=O)C(C)c1ccccc1)C1CCC(O)CC1)c1ccccc1
MW: 379.5
Fraction sp3: 0.42
HBA: 3
HBD: 1
Rotatable Bonds: 5
TPSA: 57.61
cLogP: 4.2525
Covalent Warhead: ✗
Covalent Fragment: ✔️

acyclic_imide

Long aliphatic chain

Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

WAR-XCH-79d12f6e-6

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O=C(CCl)N1CCN(Cc2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-2

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COc1ccc(N(C(=O)C(C)c2ccccc2)C2CCC(O)CC2)cc1

WAR-XCH-bdd24732-2
0.531

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O=C(c1ccccc1)N(C1CCC(O)CC1)S(=O)(=O)c1ccccc1F

WAR-XCH-bdd24732-40
0.333

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CC(=O)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

WIL-LEE-23e8b574-5
0.328

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O=C(c1ccccc1)N(C1CCC(O)CC1)S(=O)(=O)c1ccc(Cl)cc1

WAR-XCH-72a8c209-7
0.315

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O=C(CCl)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

SEL-UNI-cd366922-5
0.296

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O=C(c1ccccc1)N(c1cccc2ccccc12)C1CCC(O)CC1

WAR-XCH-72a8c209-4
0.293

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-4
0.292

View
CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-93268d01-1
0.292

View
C[C@@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-12
0.292

View
C[C@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-11
0.292

View
Cc1ccncc1NC(=O)C(C)c1ccccc1

AHN-SAT-202241f6-1
0.290

View
Cc1ccncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-17
0.290

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O=C(Nc1ccccc1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1

WAR-XCH-bdd24732-30
0.280

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COc1ccc(N(c2ccc(OC)cc2)C2CCC(O)CC2)cc1

WAR-XCH-bdd24732-6
0.274

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CC(C(=O)Nc1cnccc1O)c1ccccc1

BEN-DND-93268d01-15
0.271

View
CC(c1ccccc1)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-62
0.270

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O=C(CCl)N1CCC(C(c2ccccc2)c2ccccc2)CC1

MAK-UNK-6ca90168-11
0.269

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Cc1ccc(S(=O)(=O)N(C(=O)C(C)C2CCCCC2)C2CCC(O)CC2)c(C)c1

WAR-XCH-bdd24732-46
0.265

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O=C(Cc1cccnc1)N(C1CCC(O)CC1)C1(c2ccccc2)CCCCC1

WAR-XCH-b0339bbe-21
0.264

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Cc1c(O)cncc1NC(=O)C(C)c1ccccc1

BEN-DND-93268d01-16
0.264

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Cc1c(N)cncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-14
0.264

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CN1CCC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

GIA-UNK-20b63697-5
0.263

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCS(=O)(=O)CC2)CC1

GIA-UNK-20b63697-3
0.263

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CC1CN(CC(=O)C(C#N)c2ccccc2)CC(C)O1

MAR-TRE-0fda4e82-57
0.260

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

SAM-UNK-2684b532-10
0.259

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCCCC2)CC1

GIA-UNK-20b63697-6
0.257

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O=C(c1ccccc1)N(C1CCC(O)CC1)C1(C#Cc2ccccn2)CCCCC1

WAR-XCH-bdd24732-44
0.250

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

AAR-UNI-c25c2f1e-75
0.250

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CC(C)N(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-10
0.250

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C[C@@H](CNC(=O)NCc1ccccc1NC(=O)NC1CC1)c1ccccc1

AAR-UNI-c25c2f1e-38
0.250

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O=C1CC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CCN1

GIA-UNK-20b63697-9
0.247

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCOCC2)CC1

GIA-UNK-20b63697-2
0.247

View
O=C(CCl)N1CCN(C(c2ccccc2)C2CCNCC2)CC1

GIA-UNK-20b63697-4
0.247

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NC(=O)C[S@@+]([O-])C(c1ccccc1)c1ccccc1

LON-WEI-1908424e-16
0.246

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NCC(CC(=O)O)c1ccccc1

VLA-UNK-b5cf542b-1
0.246

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CC(OCC1CCCCO1)C(=O)N(CCc1ccccc1)Cc1cccnc1

BAR-COM-4e090d3a-55
0.245

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Cc1ccncc1NC(=O)C[C@H](c1ccccc1)N1CCC(O)CC1

ALP-POS-90c18d1d-1
0.244

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CNCCOC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-4
0.244

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O=C(CO)N1CCC(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

GIA-UNK-20b63697-8
0.244

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CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2

MAR-TRE-fffca54f-75
0.243

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O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1ccccc1

GIA-UNK-c4371e97-2
0.243

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O=C(Nc1ccccc1)N(C1CCC(O)CC1)C1(C#Cc2ccccn2)CCCCC1

WAR-XCH-bdd24732-43
0.242

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O=C(Nc1cccnc1)N(c1cccc2cc[nH]c12)C1CCC(O)CC1

DUN-NEW-f8ce3686-16
0.241

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Cc1ccc(S(=O)(=O)N(Cc2ccccc2C)C2CCC(O)CC2)c(C)c1

WAR-XCH-bdd24732-47
0.241

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CCN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-25
0.239

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O=C(O)C(C(O)c1ccccc1)n1ccn(C(C(=O)O)C(O)c2ccccc2)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-39
0.239

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CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.238

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)C(N)=O)CC1

WAR-XCH-72a8c209-11
0.238

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)CCl)CC1

WAR-XCH-72a8c209-6
0.238

View
CCN(C(=O)C1CCN(C(=O)CCl)CC1)C(CF)c1ccccc1

YOI-UNK-12211982-6
0.237

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CCN(C(=O)C1CCN(C(=O)CCl)CC1)C(CF)c1ccccc1

YOI-UNK-a533afbc-6
0.237

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N[C@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)c1ccccc1

MAR-TRE-04c86cea-19
0.237

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CN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-27
0.236

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O=C(Cc1cccnc1)N(c1cccc2cc[nH]c12)C1CCC(O)CC1

DUN-NEW-f8ce3686-15
0.236

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C=CC(=O)N1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1

WAR-XCH-72a8c209-10
0.235

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CS(=O)(=O)NCC(CC(=O)Nc1cccnc1)c1ccccc1

TAM-UNI-c140e31a-10
0.235

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COc1ccc(N(c2cc(C)cc(F)c2)C2CCC(O)CC2)cc1

WAR-XCH-bdd24732-5
0.234

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C[C@@H](C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cncnc1

RAL-MED-2de63afb-15
0.229

View
C[C@H](C(=O)Nc1cccc(OC2CC(=O)N2)c1)c1cncnc1

RAL-MED-2de63afb-16
0.229

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O=C(NC1CCCCC1NC(=O)c1ccncc1)c1ccccc1

GIA-UNK-d2defdc3-2
0.229

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.229

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CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H](O)C2

MAR-TRE-fffca54f-90
0.228

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Cc1cc(CN(C(=O)NC2CC2)C(=O)C(C)c2cccc(Cl)c2)no1

TRY-UNI-9f475305-8
0.227

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C[C@H](CC1CCC(O)CC1)c1ccc2c(c1)OCO2

JOH-IMS-0f19a540-14
0.227

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CN1CCC(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)CC1

MAK-UNK-3e0761f8-9
0.226

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CNC(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-7
0.226

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

RAL-MED-2de63afb-6
0.225

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O=C(Cc1cccnc1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1

WAR-XCH-bdd24732-28
0.225

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O=S(=O)(c1ccccc1F)N(C1CCC(O)CC1)C1(C#CC2CCCCC2)CCCCC1

WAR-XCH-bdd24732-39
0.225

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O=C1CC(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)CCN1

MAK-UNK-5d2caa6f-24
0.225

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Cn1ccc2cccc(N(C(=O)Nc3cccnc3)C3CCC(O)CC3)c21

DUN-NEW-f8ce3686-17
0.225

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C=CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1

MAK-UNK-6ca90168-12
0.224

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O=C(CCl)N1CCN(C(c2ccccc2)c2ccccc2)CC1

SIM-SYN-f15aaa3a-1
0.224

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O=S(=O)(c1ccc(Cl)s1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1

WAR-XCH-bdd24732-31
0.224

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O=C(CCl)N1CCC(N(c2cc3c(s2)CCCC3)C2CCC(O)CC2)CC1

WAR-XCH-bdd24732-32
0.224

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C#CC(=O)OCN1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1

WAR-XCH-72a8c209-14
0.222

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Cc1cccc(C2CCCCN2C(=O)C(C)c2cncnc2)c1C

RED-RED-10c9212c-37
0.221

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CS(=O)(=O)NCC(CC(=N)N)c1ccccc1

MAK-UNK-27459e11-6
0.221

View
C=CC(=O)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-9
0.220

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)C1CCCCC1

MAK-UNK-5d2caa6f-4
0.220

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NC(=O)C(=O)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-12
0.220

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N#CC(C(=O)CN1CCOCC1)c1ccccc1

MAR-TRE-0fda4e82-37
0.219

View
CC(=O)Nc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2ccccc2)cc1

MAR-LAB-efb042c5-2
0.218

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CNCCC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-5
0.218

View
Cc1cccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)c1

GIA-UNK-7337c2f3-8
0.218

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Cn1ccc2cccc(N(C(=O)Cc3cccnc3)C3CCC(O)CC3)c21

DUN-NEW-f8ce3686-18
0.217

View
CS(=O)(=O)NCC(c1ccccc1)C1CCC(c2cccnc2)CC1

MAK-UNK-f0bfc2e0-2
0.217

View
CS(=O)(=O)NCCOC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-1
0.217

View
CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(c1ccccc1)N1CCN(C)CC1

NJA-MAN-b9fb953f-8
0.217

View
O=S1(=O)C=CC(c2ccccc2)C1

MAK-UNK-752736de-8
0.217

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CC(=O)C(C)c1cccnc1

MAK-UNK-2c1752f0-2
0.217

View
C[C@H](C(=O)O)c1ccc2c(c1)Cc1ccc(Cl)cc1-2

MAK-UNK-0d6072ac-2
0.216

View
C=CC(=O)N1CCN(C(C)CCc2ccccc2)CC1

MAK-UNK-10dfa458-9
0.216

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Cc1ccncc1NC(=O)C(F)c1ccccc1

ABI-SAT-4d06482b-1
0.216

View
O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1ccccc1

MAK-UNK-df1a028e-9
0.216

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CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-2
0.216

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1ccccc1

SAD-SAT-c989feaa-4
0.215

View
O=C(NC(c1ccccc1)C1CCOCC1)c1cncnc1

MAR-TRE-8190bb11-56
0.215

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-bae89c02-2
0.215

View
CN(C)C(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-26
0.214

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Discussion:

Contributor: Warren Thompson, XChem - Diamond Light Source - Thu, 02 Apr 2020 22:15:25 +0000