Molecule Details

JOO-IND-b13e14cc-3 View Submission
CC#CC(=O)N1CCCC(c2nc3ccccc3s2)C1
Molecular Properties
SMILES:
CC#CC(=O)N1CCCC(c2nc3ccccc3s2)C1
MW: 284.384
Fraction sp3: 0.38
HBA: 3
HBD: 0
Rotatable Bonds: 1
TPSA: 33.2
cLogP: 3.0256
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine REAL: Z2012938561
Enamine Extended REAL: s_22____58771____9296322

activated_acetylene

triple bond

Filter43_michael_acceptor_sp1

alkynyl michael acceptor1

O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30

View

C=CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-1
0.671

View
O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

TAT-ENA-80bfd3e5-13
0.625

View
O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30
0.625

View
O=C(C(F)Cl)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-2
0.608

View
C=CC(=O)N1CCC(c2nc3ccccc3s2)CC1

AHN-SAT-02ef6d10-4
0.527

View
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)N3CCCC(c4nc5ccccc5s4)C3)CC2)c1

JAR-IMP-ed466bb3-15
0.490

View
O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAK-UNK-7c9d1431-25
0.487

View
O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAR-TRE-6a44bbf2-53
0.487

View
N#CC1CCCC(c2nc3ccccc3s2)C1

JOO-IND-68bcc4bc-1
0.429

View
C=CC(=O)N1CCCCC1c1nc2ccccc2s1

AHN-SAT-02ef6d10-1
0.427

View
NS(=O)(=O)c1ccc(N2CCC(c3nc4ccccc4s3)CC2)cc1

WAR-XCH-b72a1bbc-8
0.415

View
C=CC(=O)NCc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1

SAD-SAT-f0a2747f-2
0.411

View
CC(=O)N1CC(c2nc3ccccc3s2)CCC1c1ccc(NS(=O)(=O)c2ccc(Cl)s2)nc1

RAM-SYN-2a37ce6c-7
0.390

View
CC(=O)N1CC(c2nc3ccccc3s2)CCC1c1ccc(NS(=O)(=O)c2ccc(Cl)s2)c(F)c1

RAM-SYN-2a37ce6c-6
0.370

View
O=C(CCl)N1CC2CC(c3nc4ccccc4s3)C1C2

MAK-UNK-3f402c2b-8
0.352

View
O=C(CCl)N1Cc2ccccc2C(c2nc3ccccc3s2)C1

IND-SYN-6c8299e8-3
0.344

View
NS(=O)(=O)CCc1cccc2sc(C3CCCN(C(=O)CCl)C3)nc12

SEA-TRI-f744d433-1
0.310

View
C[C@H](c1nc2ccccc2s1)N(C)C(=O)CCl

MAR-TRE-6a44bbf2-64
0.289

View
O=C(CCl)N1CCCC(c2nc3ccccc3o2)C1

IND-SYN-6c8299e8-1
0.289

View
O=C(NCCCSc1nc2ccccc2s1)NC1CCCC1

AAR-UNI-c25c2f1e-69
0.276

View
NCC1CCc2nc(C3CCCN(C(=O)CCl)C3)sc2C1

HAR-NEW-972ef1cc-2
0.274

View
O=C1NC(=O)/C(=N/c2cccc3c(O)nnc(O)c23)[C@@H](c2nc3ccccc3s2)C1=O

VLA-UNK-c3e99b7a-5
0.274

View
C=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cnccc1C

PAU-UNI-b6a619a1-1
0.274

View
NC(=O)C1CCN(C(=O)CSc2nc(-c3ccccc3)n(-c3nc4ccccc4s3)n2)CC1

MAT-POS-ea426761-92
0.273

View
Cc1ccc(CCC(=O)C(C#N)c2nc3ccccc3s2)o1

MAR-TRE-a3327163-16
0.271

View
N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
0.266

View
CC#CC(=O)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-5
0.264

View
O=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cccnc1

PAU-UNI-b33c5197-1
0.263

View
O=C1CN(C(=O)CCC(=O)Nc2nc3ccccc3s2)CCN1

MAR-TRE-fd17a9b8-54
0.257

View
Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1

AAR-UNI-c25c2f1e-86
0.257

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C=CC(=O)NCc1ccc(-c2nc3ccccc3s2)o1

AHN-SAT-324b361c-1
0.255

View
Cc1nn(-c2nc3ccccc3s2)c(O)c1CCC#N

MAR-TRE-14ce9fd6-66
0.255

View
Nc1ccccc1CNC(=O)CCSc1nc2ccccc2s1

AAR-UNI-c25c2f1e-76
0.255

View
O=C(CCl)N1CCCC(c2nc(-c3cccnc3)nc3ccccc23)C1

WAR-XCH-bdd24732-16
0.255

View
O=C(NNc1nc2ccccc2s1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-8
0.248

View
N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.244

View
CC(C)CNC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(=O)c1nc2ccccc2s1

MAR-LAB-ff9967db-1
0.243

View
CN(Cc1ccccc1)C1CCCN(C(=O)Cn2nc3ccccc3n2)C1

MAT-POS-ea426761-98
0.242

View
O=C(NC(CSc1nc2ccccc2s1)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-35
0.242

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C[C@@]1(c2cccc(C(=O)N3CCC[C@H](c4n[nH]c(-c5ccccc5)n4)C3)c2)NC(=O)NC1=O

VLA-UNK-c3e99b7a-8
0.241

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O=C(Cc1csc2nccn12)Nc1nc2ccccc2s1

WIL-UNI-2a57d06c-21
0.240

View
NC#CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-26
0.239

View
CC(C)Cn1cc(NC(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O

LON-WEI-4d77710c-30
0.236

View
CC(C)Cn1cc(NC(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-30
0.236

View
NC1=Nc2nc3ccccc3n2C(c2ccc(-c3nc4ccccc4s3)o2)N1

MAT-POS-ea426761-82
0.234

View
NC1=Nc2nc3ccccc3n2C(c2ccc(-c3nc4ccccc4s3)o2)N1

LON-WEI-ff7b210a-8
0.234

View
CN(Cc1nc2ccccc2s1)C(=O)c1ccc2c(c1)nnn2C

WIL-UNI-d4749f31-34
0.233

View
N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.230

View
O=C(CSc1nc2ccccc2n1CCc1ccccc1)N1CCCC1

AAR-UNI-c25c2f1e-32
0.228

View
Cn1ccn2c(CNc3nc4ccccc4s3)nnc2c1=O

WIL-UNI-2a57d06c-43
0.228

View
CC(C)C1CN(C(=O)c2onc3ccccc23)CCCN1CC1CC1

MAT-POS-ea426761-96
0.226

View
CC(NCc1cnc2c(cnn2C)c1)c1nc2ccccc2s1

WIL-UNI-2a57d06c-11
0.225

View
N#Cc1ccc(CSc2nc3ccccc3s2)cc1

MAR-TRE-14ce9fd6-84
0.225

View
Cn1ccc2cccc(CCc3ccnc(C4CCCN(C(=O)CCl)C4)c3)c21

WAR-XCH-bdd24732-20
0.224

View
CC#CC(=O)Nc1cccc(C(=O)N2CCSCC2)c1

JOO-IND-6372a4f3-3
0.223

View
C#Cc1ncnc2[nH]c(C3CCCN(C(=O)CCl)C3)nc12

SEL-UNI-49ab05bd-4
0.223

View
Cc1cc2nccc(NC(=O)NCc3nc4ccccc4s3)n2n1

WIL-UNI-2a57d06c-36
0.222

View
O=C(Nc1cc(Cl)nc2ccccc12)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-14
0.222

View
N#Cc1cccc(CCc2ccnc(C3CCCN(C(=O)CCl)C3)c2)c1

WAR-XCH-bdd24732-19
0.222

View
CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(-c4cccc(S(N)(=O)=O)c4)ccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-3
0.221

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

MAR-TRE-c8530538-82
0.221

View
O=C(NCCCNC(=O)c1ccccc1)NCc1nc2ccccc2s1

AAR-UNI-c25c2f1e-20
0.220

View
C#Cc1ncnc2c1nc(C1CCCN(C(=O)CCl)C1)n2CC(=O)C(Cc1ccc(O)cc1)NC(C)=O

SEL-UNI-49ab05bd-6
0.219

View
CC(=O)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-3
0.218

View
C#CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-22
0.218

View
CNC(C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(=O)c1nc2ccccc2s1)C(C)C

MAR-LAB-ff9967db-2
0.218

View
CC1CCN(C(=O)Cn2nnc3ccccc32)CC1

ANT-DIA-62e4526e-1
0.217

View
CC(=O)N1CCCC1COCC(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1

SCO-CSI-071a6f1c-1
0.217

View
CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-2
0.217

View
CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(Cc4cccc(S(N)(=O)=O)c4)ccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-10
0.216

View
COc1ccccc1OC1CCCN(C(=O)c2c(C)c(=O)[nH]c3ccccc23)C1

MAT-POS-590ac91e-44
0.216

View
Cc1nc(C2CCN(C(=O)c3ccc(Br)cc3)CC2)n[nH]1

RED-RED-10c9212c-1
0.215

View
C=CC(=O)N1CCN(Cc2ccc(C3CC3)cc2)[C@H](C)C1

ANT-OPE-3756b28b-1
0.215

View
CC(CNc1ccc2nnnn2n1)c1nc2ccccc2s1

WIL-UNI-2a57d06c-39
0.214

View
CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(-c4ccc(S(N)(=O)=O)c(O)c4)ccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-5
0.212

View
CCCCOC(=O)N1CCCC(c2nn(C)c(=O)n2CC)C1

MAT-POS-ea426761-32
0.212

View
CC(C)(C)C(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-12
0.212

View
CC(=O)N1CCC(Cn2ccnc2-c2cc3ccccc3s2)CC1

MAT-POS-ea426761-89
0.212

View
O=C(C1CCCN(c2ccncc2)C1)N1CCCCC1

GIA-UNK-30c7cb75-4
0.211

View
NC(=O)C1CCN(Cc2nc(O)c3ccccc3n2)CC1

MAR-TRE-f5c2d31c-48
0.211

View
Cc1cn2cc(NC(=O)N3CCC[C@@H](C(=O)O)C3)ccc2n1

MAR-TRE-4b834d9a-86
0.210

View
O=C(N[C@@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CCC[C@H](C(=O)N2CCCC2)O1

PET-UNK-1320d94d-9
0.210

View
O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1)[C@@H]1CCC[C@H](C(=O)N2CCCC2)O1

PET-UNK-1320d94d-10
0.210

View
O=C(C1CCN(c2ccncc2)CC1)N1CCCCC1

GIA-UNK-30c7cb75-1
0.209

View
O=C(C1CCCN1C(=O)c1ccccc1)N1CCOCC1

GIA-UNK-d2defdc3-6
0.209

View
CNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)C(=O)N2CCCCN2C3=O)CC1

VOL-CHA-cc800c76-2
0.208

View
CC(C)(C)NC(=O)C1CCCN1CC(O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1

ARI-TAT-5792557e-27
0.208

View
Cc1nc2ccc(NC(=O)N3CCC[C@@H](C(=O)O)C3)cn2n1

MAR-TRE-4b834d9a-88
0.208

View
CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(-c4ccc(S(N)(=O)=O)cc4)ccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-1
0.208

View
NS(=O)(=O)c1ccc(N2CCC(c3nc4c(-c5ccccc5)cccc4s3)CC2)cc1

WAR-XCH-b6889685-50
0.208

View
Cc1nc(-c2ccccc2)c(NC(=O)C(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)s1

JAR-IMP-ed466bb3-10
0.207

View
O=NC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-29
0.207

View
O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N1CCCC(c2ccn[nH]2)C1

BEN-BAS-2a1e3b25-1
0.207

View
O=C(c1ccc(N2CCCC2)nc1)N1CCCC(c2ccn[nH]2)C1

RED-RED-10c9212c-40
0.206

View
N#Cc1cncc(C(=O)N2CCCC(c3ncc(C(F)(F)F)[nH]3)C2)c1

ABI-SAT-a53b70f8-1
0.206

View
O=C(CCl)N1CCC(c2nc(-c3cccnc3)nc3ccccc23)CC1

WAR-XCH-b0339bbe-19
0.206

View
COCCn1c(=O)n([C@H]2CCCN(C(=O)NC(C)(C)C)C2)c2ncccc21

MAR-TRE-9c797165-97
0.205

View
CC(C)(C)NC(=O)C1CCCN1C(=O)C(O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1

ARI-TAT-5792557e-25
0.205

View
CC(N)NC(CC(N)=O)C(=O)NC1CCC(c2nc3cc(Cc4ccc(S(N)(=O)=O)cc4)ccc3s2)CN1C(=O)CCl

DAV-CRI-f9b12666-9
0.205

View
O=C(N=S)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-28
0.205

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Discussion:

Contributor: Joost Uitdehaag, Industry - Sat, 04 Apr 2020 09:47:44 +0000