Molecule Details

WIL-LEE-364b6ea8-24 View Submission
CC(=O)CC1=CCCC(C(=O)C(=O)C(=O)C(=O)C(=O)CC(=O)C(=N)C(=O)CO)=C1
Molecular Properties
SMILES:
CC(=O)CC1=CCCC(C(=O)C(=O)C(=O)C(=O)C(=O)CC(=O)C(=N)C(=O)CO)=C1
MW: 403.343
Fraction sp3: 0.32
HBA: 10
HBD: 2
Rotatable Bonds: 12
TPSA: 180.64
cLogP: -1.00203
Covalent Warhead: ✗
Covalent Fragment: ✗

alpha_dicarbonyl

gte_10_carbon_sb_chain

beta-keto/anhydride

diketo group

imine

Activated double bonds (2)

α-Diketones

Imines

Ketones

1,2-Diimines, 1,2-diketones and their thio- and phospho-analogues

Filter41_12_dicarbonyl

Filter44_michael_acceptor2

1,2-dicarbonyl not in ring

aliphatic ketone not ring and not di-carbonyl

acyclic C=N-H

Imine 3

Ketone

imine 1

Long aliphatic chain

vinyl michael acceptor1

Oxalyl

imine_one_A(321)

imines_(not_ring)

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

CC(=O)C(=O)C(=O)NC1=C(C(=O)C(=O)C(=O)CC2=COC=CC2)OCO1

WIL-LEE-364b6ea8-1
0.176

View
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1

MAT-POS-b5746674-55
0.176

View
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cc1

MAR-TRE-fd17a9b8-74
0.173

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C=CC(=O)N1CCc2cc3c(cc2C1)OCO3

JOH-UNI-e19b918c-13
0.170

View
CC(=O)Cc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-20
0.170

View
O=C(CCl)N1CCc2cc3c(cc2C1)OCO3

JOH-UNI-e19b918c-12
0.169

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CS(=O)(=O)NCN(C(=O)Nc1ccccc1)c1ccccc1

DRE-WAB-9b73098a-1
0.169

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CC1=C(CC(=O)CC(=O)C(=O)S(N)(=O)=O)C(O)=CCC1

WIL-LEE-364b6ea8-18
0.167

View
CC(=O)N1CCN(CCCc2ccc(S(N)(=O)=O)cc2)CC1

WIL-LEE-23e8b574-7
0.167

View
CC(=O)N1CCN(Cc2cc(Cl)cnc2NCCO)CC1

JAN-GHE-fd8d85a5-3
0.163

View
Cc1ccc(C(=O)NCCN2CCOCC2)cc1C

MAR-LAB-ca4662a6-5
0.163

View
C#Cc1ccc(Nc2csc(CS(=N)(=O)Cc3cccc4c3CN(C(=O)CCl)CC4)c2)nc1

NIY-UNK-62612a68-2
0.163

View
CCc1nocc1NC(=O)[C@H]1COc2cc(F)ccc2C1

JAG-UCB-c61058a9-42
0.162

View
O=C(CCC(=O)C(=O)C(=O)C1=CCCCC1)OC(=O)C(=O)NC(O)c1cc1=O

WIL-LEE-364b6ea8-37
0.160

View
CC(=O)N1CCCc2cc(NCc3ccc(F)cc3Cl)ccc21

MIC-IOC-304754b1-2
0.160

View
CC(=O)NCc1cc(C#N)ccc1CNC(=O)N1CCOCC1

WIL-LEE-1f71e281-1
0.158

View
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1

MAT-POS-b5746674-56
0.157

View
CC(=O)C(=O)CCC(=O)NS(=O)(=O)CCCC1=COC(S(=O)(=O)C(=O)C(C)=O)=CC1

WIL-LEE-364b6ea8-8
0.157

View
CNC(=O)c1cnc2n1CCC(NC(=O)c1cncnc1)CC2

MAR-TRE-c317dd82-89
0.155

View
CCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cncnc1

MAR-TRE-4f781e27-67
0.155

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COCc1ncc(C(=O)O)c(NC(=O)c2cncnc2)n1

MAR-TRE-be9ff7d2-15
0.155

View
CC(=O)N(CC(=O)O)c1cncnc1

MAR-TRE-85681e92-77
0.154

View
CC(=O)Nc1cnccc1COCC(NC(=O)CN)C(=O)C(=O)NC1CCCCC1

MAK-UNK-f2409524-30
0.153

View
Cc1ccc(S(=O)(=O)N2CCC(NC(=O)N(C)Cc3cc(C)on3)CC2)cc1

SIM-SYN-3099a863-1
0.152

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CCCNC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1OC

MAR-TRE-fd17a9b8-22
0.152

View
COC1=C(C2=CCC(OS(=O)(=O)C(=O)NC(C)=O)=C2)C=CC1

WIL-LEE-364b6ea8-15
0.152

View
CC(Cc1ccccc1)(NC(=O)N1CCCCNS(=O)(=O)CC1)C(F)F

RIC-ARG-a8e88843-4
0.151

View
CC(=O)N1CCN(CC(=O)Nc2nnccc2C)CC1

BEN-DND-6de5dfa0-22
0.151

View
CS(=O)(=O)C(=O)CNC(=O)[C@H](CO)C(=O)C1=CC=CCC1

WIL-LEE-364b6ea8-4
0.151

View
CC(=O)Nc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-7
0.151

View
NS(=O)(=O)C1=CC(=O)C(CC(=O)OC(=O)C(=O)C2=CCC=C2)=CC1

WIL-LEE-364b6ea8-9
0.150

View
COC(=O)C1CCN(S(=O)(=O)c2ccc(CSc3nnc(C4CCN(S(=O)(=O)c5ccccc5)CC4)o3)cc2)CC1

HIR-FOR-a67ea703-1
0.150

View
O=C(NCCCCNC(=O)N1CCc2ccccc2C1)c1cccc(F)c1

AAR-UNI-c25c2f1e-6
0.150

View
CNC(=O)N[C@H]1CCOC(N)(CO)O1

JON-UIO-cc955e79-4
0.149

View
COc1cc2c3c([nH]c2cc1O)N(C(C)=O)CC3

JOH-MEM-5e386bbd-6
0.149

View
CC(=O)NC(c1cccc(Cl)c1)N1CCOCC1

WIL-LEE-1f71e281-4
0.149

View
CC(=O)Nc1cccc(N2CCC(CO)C2)c1

MAK-UNK-c8c8f7e2-24
0.149

View
CCC1CCN(c2cccc(NC(C)=O)c2)C1

MAK-UNK-c8c8f7e2-22
0.149

View
O=C(Cc1cncnc1)N1CCc2ccccc21

SAD-SAT-24589cd1-7
0.149

View
O=C(NCc1ccccc1CN1CCCC1=O)c1cncnc1

MAR-TRE-66ac689e-29
0.149

View
CC(=O)N1CCN(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)CC1

JAN-GHE-fd8d85a5-12
0.148

View
CC(=O)NCc1sccc1CN1CCC(O)CC1

CES-WAB-18e74d70-2
0.147

View
CC(=O)Nc1cccc(N2CCC(CCl)C2)c1

MAK-UNK-c8c8f7e2-23
0.147

View
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-64
0.147

View
CN(Cc1ccccc1)C(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-de8eec61-3
0.147

View
COCCNC(=O)N1CCN(Cc2ccccc2)c2ncccc21

MAR-TRE-3e4e6814-43
0.147

View
CC12C=CC(=O)C=C1CCC1(N)C2C(O)CC2(C)C1CCC2(O)C(=O)CO

HOL-KAN-bccba850-2
0.147

View
CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.146

View
C=CC(=O)N1Cc2cc3c(cc2C1)OCO3

JOH-UNI-e19b918c-5
0.146

View
Cc1cc(CN(C)C(=O)NC2CC2)no1

AAR-POS-d2a4d1df-9
0.146

View
O=C(CC(=O)N1CCOCC1)Nc1ccccc1

GIA-UNK-3f36037a-2
0.146

View
CC(NS(=O)(=O)c1ccc(C(=O)NC(=O)c2cncnc2)cc1)C(=O)O

MAR-TRE-66ac689e-15
0.146

View
O=C(CCl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl

AHN-SAT-de2502ba-16
0.146

View
CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)CC1

MAR-TRE-fd17a9b8-56
0.145

View
CCNc1cc(C)nc(N2CCN(C(=O)CNC(=O)c3ccccc3)CC2)n1

MAR-TRE-f5c2d31c-58
0.145

View
O=C(NCc1ccc(Cl)cc1CN1CC2CC1CN2C(=O)CCl)N1CCOCC1

MAK-UNK-10799360-12
0.145

View
CC(=O)Nc1cc(C)cc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-40
0.144

View
C=CC(=O)N1CCN(C(=O)NCCN)c2ccccc21

DAV-IMP-59dd6621-28
0.144

View
CC(=O)Nc1cc(C)cc(N2CCCC2=O)c1

MAK-UNK-7a704a63-17
0.144

View
CS1(=O)=CCC=C1CN(C(N)=O)c1ccccc1

JAL-FNM-0d3e14c0-1
0.144

View
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-13
0.144

View
CC(=O)Nc1cccc(N2CCCC2=S)c1

MAK-UNK-c8c8f7e2-30
0.144

View
CC(=O)Nc1cc(O)cc(N2CCCC2=O)c1

MAK-UNK-7a704a63-20
0.144

View
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-78
0.144

View
CCn1nccc1NC(=O)N1CCCCCO1

RAF-POL-950dada1-6
0.144

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CCn1nccc1NC(=O)N1CCCCCO1

RAF-POL-8f876833-1
0.144

View
CCn1nccc1NC(=O)N1CCCCCO1

RAF-POL-950dada1-4
0.144

View
CC(NC(=O)CCl)c1ccccc1CNC(=O)N1CCOCC1

TAM-UNI-d1c3dd9f-21
0.144

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CN1CCN(C(=O)COCSCC2OC(c3ccsc3)C(O)C2O)CC1

MAK-UNK-acefcb18-14
0.144

View
Cc1ccc(CC(=O)Nc2nc3c(s2)CN(S(=O)(=O)c2ccc(C)cc2)CC3)cc1

MAT-POS-b5746674-21
0.144

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CC1CC(C)CN(C(=O)c2ccccc2NC(=O)NCc2ccncn2)C1

BAR-COM-4e090d3a-17
0.144

View
CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccc(Cl)cc12

ROB-UNI-b2e39629-11
0.144

View
CC1C(O)CCCN1C(c1ccccc1)c1cc(CN(C)C(=O)NC2CC2)no1

IFT-SAT-023cfffe-4
0.144

View
COc1ccc(S(=O)(=O)N2CCc3nc(NC(=O)c4ccc5c(c4)OCO5)sc3C2)cc1

MAT-POS-b5746674-30
0.144

View
Cc1ccc(S(=O)(=O)N(CC(=O)O)c2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-79
0.143

View
CN1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-44
0.143

View
Cc1ccc(NCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b72a1bbc-43
0.143

View
CC(=O)Nc1cccc(N2CCCC2=O)n1

MAK-UNK-c8c8f7e2-9
0.143

View
COc1cc(OC)cc(N2CCC(CNC(=O)c3cncnc3)C2)c1

MAR-TRE-be9ff7d2-95
0.143

View
CC(=O)Nc1cccc(N2CCCC2=O)n1

MAK-UNK-7a704a63-4
0.143

View
N=C(N)SCc1ccc(NC(=O)c2conc2CCl)cc1

MAR-TRE-a78003aa-77
0.143

View
CC(=O)SCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-12
0.143

View
CC(=O)N1CCCc2cccc(CN3CC4CC3CN4C(=O)CCl)c2C1

MAK-UNK-10799360-20
0.143

View
COc1ccc2oc(=O)c(C(=O)NCCO)cc2c1

MAR-TRE-fd17a9b8-57
0.143

View
Cc1cn(C2OC(CO)C(O)C2O)c(=O)nc1Nc1cncnc1

MAR-TRE-85681e92-32
0.143

View
CC#Cc1cnc(Nc2ccccc2)c(CN2CCN(C(C)=O)CC2)c1

JAN-GHE-fd8d85a5-2
0.142

View
O=C(/C=C/C(=O)OCC(=O)CNCC(=O)S(=O)(=O)O)CC1=CCCCC1

WIL-LEE-364b6ea8-32
0.142

View
CC(=O)NCCc1c[nH]c2c(CN3CCOCC3)cc(F)cc12

MAK-UNK-be5ffcbc-4
0.142

View
CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-7
0.141

View
CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

LON-WEI-b8d98729-4
0.141

View
CN1CCN(C(=O)c2ccc3c(c2)CCN(C(=O)CCl)C3)CC1

ALE-SYG-bac15da4-2
0.141

View
O=C(NCc1ccc(C#CCCO)cc1)N1CCOCC1

PAT-GYR-359dbb24-5
0.141

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

ASH-UNK-40b46b30-3
0.141

View
CC(=O)N1CCN(CC(=O)Nc2cnncc2C)CC1

BEN-DND-6de5dfa0-23
0.141

View
CC(=O)Nc1cc(N2CCCC2=O)ccn1

MAK-UNK-7a704a63-7
0.141

View
CC(=O)Nc1cc(N2CCCC2=O)ccn1

MAK-UNK-c8c8f7e2-12
0.141

View
COC1=CCC(O)=C1[C@@H]1C=C(C)N(C(=O)[C@@H]2CC3=CCC(OC)=C3C(=O)O2)C2=C1C=CCC2

JAR-IMP-b007c7c2-2
0.141

View
N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-25
0.140

View
C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NC2CCCC2)C1=O

MAR-TRE-e86a56b5-72
0.140

View
CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccc(C#N)cc12

ROB-UNI-b2e39629-12
0.140

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Discussion:

Contributor: William McCorkindale, Lee Group, University of Cambridge - Wed, 25 Mar 2020 11:04:13 +0000