Molecule Details

WIL-LEE-364b6ea8-23 View Submission
O=C(CCc1ccoc1OCO)OC(=O)NC(=O)OC(=O)C(=O)CCCC1=CCC=CO1
Molecular Properties
SMILES:
O=C(CCc1ccoc1OCO)OC(=O)NC(=O)OC(=O)C(=O)CCCC1=CCC=CO1
MW: 451.384
Fraction sp3: 0.35
HBA: 11
HBD: 2
Rotatable Bonds: 10
TPSA: 167.67
cLogP: 2.0141
Covalent Warhead: ✗
Covalent Fragment: ✗

alpha_dicarbonyl

anhydride

non_ring_CH2O_acetal

beta-keto/anhydride

diketo group

het-C-het not in ring

Acid anhydrides and analogues

α-Diketones

Carboxylic acid esters

Ketones

Filter27_anhydride

Filter41_12_dicarbonyl

Filter71_thio_anhydride

1,2-dicarbonyl not in ring

carbamate include di-substitued N

anhydride

Ketone

Ester

Long aliphatic chain

Oxalyl

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CC(=O)N1CCO[C@@H](c2ccc(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-7
0.169

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COc1ccccc1CCNC(=O)C(N)c1ccco1

MAR-LAB-ca4662a6-6
0.168

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CCCCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-74c6519b-50
0.168

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CCCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-3e4e6814-58
0.165

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COC(=O)CN(C(=O)CCc1ccco1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-1
0.164

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COC(=O)CC(NC(=O)c1cncnc1)c1ccnc(Cl)c1

MAR-TRE-e82e6c98-46
0.161

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O=C(CCCc1nc(O)oc1CCl)c1ccc(F)cc1

MAR-TRE-8a25d817-24
0.159

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COc1ccc(NC(=O)C2CC3CC2CN3C(=O)CCl)cn1

MAK-UNK-90d0606b-10
0.157

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

WIL-LEE-364b6ea8-9
0.154

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CN1CCN(C(=O)Cc2c[nH]c3nccc(C(=O)NCCc4c[nH]c5ccc(F)cc45)c23)CC1

MAK-UNK-10572812-15
0.154

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C=CC(=O)N1CCO[C@@H](c2ccc(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-10
0.154

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O=C1CC(C(=O)NC2CCOc3ccc(Cl)cc32)c2ccccc21

NAU-LAT-64bf4c5d-3
0.152

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CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCOCC1

SCO-VAN-260d9628-4
0.152

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COC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-47
0.151

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CNc1cnc(-c2scc(Cl)c2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC)nc1

BEN-VAN-d2b455e2-3
0.151

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc(F)cc1

MAR-TRE-66ac689e-95
0.150

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCC(O)CC2)c1

SAD-SAT-f25ee457-4
0.150

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N#Cc1ccc(CCCNC(=O)CC(O)O)cc1

NEL-UNI-1464a899-3
0.150

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O=C(Cc1cccs1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-1
0.150

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CC(=O)NC(=O)S(=O)(=O)CC(=O)CCOC1=CCC=CC1

WIL-LEE-364b6ea8-33
0.149

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(C(c2ccc(Br)s2)N2CCN(C(=O)CCl)CC2)c1

PAU-WEI-f734c343-2
0.149

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O=C(C[C@H](CN1CCN(CCO)CC1)C(=O)O)Nc1ccc(Cl)nc1

MAR-TRE-67513f76-82
0.149

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O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21

PET-UNK-3324058f-1
0.149

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O=C(Nc1cncc2cc(F)ccc12)C1CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21

PET-UNK-3324058f-5
0.149

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O=C(CCCc1nc(O)oc1CCl)c1cccs1

MAR-TRE-8a25d817-55
0.148

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Nc1ccc(F)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-4
0.148

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CCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-9c797165-4
0.148

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O=C(CCc1cncnc1)NC(CNC(=O)C1CC1)c1ccccc1

BAR-COM-4e090d3a-67
0.148

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Cc1ccc(OCC(=O)N2CCN([C@H](C)CNCCCO)CC2)cc1

JOH-IMS-cc7b4c67-2
0.148

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-16
0.147

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

TAM-UNI-d1c3dd9f-1
0.147

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N#Cc1ccc(/C=C/C2=CC(N3CC4CC3CN4C(=O)CCl)OC2=O)cc1

MAK-UNK-90d0606b-4
0.147

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N#C[C@H](CCc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1

VAL-UNK-82caa8e7-1
0.147

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COC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-23
0.147

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O=C(O)CCCC(=O)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-4
0.147

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CC(=O)NCCc1cccc2nccnc12

ANT-OPE-81f9835f-1
0.147

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CC(O)CC(=O)NCCCc1ccc(C#N)cc1

NEL-UNI-1464a899-8
0.147

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O=C(NCCc1c[nH]c2ccc(F)cc12)[C@@H]1CCCN1

NAU-LAT-81109c57-2
0.146

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O=C(CCc1ccco1)NCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-82
0.146

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CC(=O)NCCc1ccnc2c(CCNS(C)(=O)=O)cc(C#N)cc12

ROB-UNI-b2e39629-10
0.146

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COC(=O)CCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-67
0.145

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CC(=O)N[C@H](Cc1ccc2c(c1)OCO2)C(=O)O

MAR-TRE-e86a56b5-54
0.145

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N#Cc1ccc(C(N)=O)c(CNC(=O)C2CCOCC2)c1

PHI-UNK-c3ab17cb-1
0.145

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N#Cc1ccc(/C=C/C2=CC(N3CCN(C(=O)CCl)CC3)OC2=O)cc1

FAB-UNK-03d90bbc-1
0.145

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N#Cc1ccc(/C=C/C2=CC(N3CCN(C(=O)CCl)CC3)OC2=O)cc1

FAB-NA_-a03f4448-1
0.145

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Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O

MAR-TRE-ebcc4ad6-47
0.145

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COc1cccc2cncc(N(C)C(=O)Cc3cccc(Cl)c3)c12

MIC-UNK-67d4a29a-4
0.145

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N#Cc1ccc(/C=C/C2=CC(N3CCN(C(=O)CCl)CC3)OC2=O)cc1

FAB-UNK-7ad5ab26-1
0.145

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CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2
0.144

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COC(=O)CCc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-92684b97-82
0.144

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

MAR-TRE-fd17a9b8-74
0.144

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CC(=O)NCCc1c[nH]c2c(N(C)c3cc4c(cc3Cl)OCO4)cc(F)cc12

GAB-REV-4a4e2ff3-19
0.144

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N#CCC(=O)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1

STU-CHA-128b80be-1
0.144

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CC(=O)N1CCO[C@@H](c2cc(F)c(F)cc2C[C@H](C)Nc2ccc(C#N)cn2)C1

BEN-VAN-77cef4f8-8
0.144

View
CN1CCN(C(=O)Cc2c(C(=O)NCCc3c[nH]c4ccc(F)cc34)[nH]c3ncccc23)CC1

MAK-UNK-10572812-14
0.144

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CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(OCc1ccccn1)C(=O)NCc1ccc2c(c1)OCO2

ARI-TAT-5792557e-1
0.144

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc(F)cc1F

MAR-TRE-a9136c7b-46
0.143

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O=C(O)CNCCN(CC(=O)O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-74
0.143

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COC(=O)CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3F)cn2)CC1

MAR-TRE-74c6519b-96
0.143

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O=C(Nc1cnc(F)c2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

JOH-SUS-a69c159d-5
0.143

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N#CCOc1ccccc1C(=O)NCc1cnsc1

BAR-COM-4e090d3a-49
0.143

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O=C(Nc1ccc(N2CCNC2=O)cc1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-17
0.143

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

JAN-GHE-fd8d85a5-12
0.143

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COC(=O)CC(NC(C)=O)C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-79
0.143

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O=C(Cc1cccc(Cl)c1)Nc1cncc2occc12

PET-UNK-7f7e354d-7
0.143

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CCC(=O)N1CCN(Cc2ccccc2CN2CCN(C(=O)C(O)F)CC2)CC1

JON-UIO-066ce08b-11
0.143

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O=C1CCCC(CCOc2ccccc2C(=O)NCc2ncco2)N1

MAR-UNI-cd28c081-1
0.143

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CNC(=O)c1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-17
0.143

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O=C(CCCc1nc(O)oc1CCl)c1ccccc1

MAR-TRE-8a25d817-52
0.143

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CCOC(OCC)C(=O)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-48
0.143

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CO[C@@](N)(CCc1cc(Cl)cc(Cl)c1)CC[C@H](/C=C/C(=O)N[C@H](c1cnco1)C(CO)CO)[C@H](C(=O)O)c1c[nH]c(C)c1

DYL-FNM-ab14920c-1
0.142

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CCOC(=O)/C=C/C(CC1CCNC1=O)OCC(CC(=O)CC(CN)NCc1coc(C)c1)c1c[nH]cn1

MAD-FNM-699002a3-1
0.142

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C[C@H](NC(=O)NCCc1c[nH]c2ccccc12)c1nnc2ccccn12

AAR-UNI-c25c2f1e-26
0.142

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CC(NC1COCC1O)C(=O)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-be5ffcbc-3
0.142

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Cc1ccc(C(=O)Nc2c(-c3cnn(C)c3)nc3ccccn23)cn1

WIL-UNI-d4749f31-24
0.142

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CCNc1ncc(C#N)cc1CCc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-25
0.142

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CN(C)c1ccc(C(Cc2ccoc2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-8ed8d9ec-4
0.142

View
COC(=O)CCC(N)c1ccc(N)c(C(CCC(=O)O)C(N)CC(N)=O)c1

MDW-FNM-9af99d49-1
0.142

View
COc1ccc(NC(=O)CCN2CCN(CC(=O)N(C)C)CC2)cn1

MAR-TRE-67513f76-24
0.142

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

WIL-LEE-1f71e281-1
0.142

View
CCNC(=O)S(=O)(=O)CCOC1=CCC=CC1=O

WIL-LEE-364b6ea8-5
0.142

View
N#Cc1ccc(CNC(=O)N2CCOCC2)nc1

PET-SGC-cb83a00c-1
0.142

View
Nc1ncc(CC(=O)Nc2cc(F)ccc2F)s1

JAG-UCB-cedd89ab-9
0.142

View
O=C(CCCc1nc(O)oc1CCl)c1ccc(O)cc1

MAR-TRE-8a25d817-33
0.142

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O=C(CNCC1CC1)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-04c86cea-84
0.142

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CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2CCC(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NC2CC2)[nH]c1=O

HUB-UNK-9845d277-5
0.141

View
O=C(Cc1c[nH]c2ncccc12)N1CCN(C(=O)NCCc2c[nH]c3ccc(F)cc23)CC1

MAK-UNK-10572812-9
0.141

View
Cc1ccc(OCC(=O)N2CCN(CCCCC(=O)Nc3cnccc3C)CC2)cc1

PET-SGC-fedd1f79-1
0.141

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CC(C)NCCc1n[nH]c(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)n1

ROB-UNI-569bc02e-4
0.141

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CC(=O)NCCc1c[nH]c2c1cc(Cl)c1cc(CCCC(=N)N)sc12

JOH-CHE-3504ac3d-2
0.141

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CC(C)c1nc(C#N)c(NNC(=O)CN(C)C(=O)OCc2ccccc2)o1

UNK-CYC-68f84b31-36
0.141

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NC(=O)c1ccc(CC2C=NC=N2)cc1CNC(=O)C1CCOCC1

PHI-UNK-c3ab17cb-2
0.141

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CC(=O)NCCc1c[nH]c2c(-c3ncoc3C)cc(C#N)c(Cl)c12

MAT-GIT-deadff56-3
0.141

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CCOC(=O)CC(NC(=O)c1cncnc1)c1ccc(F)cc1F

MAR-TRE-a9136c7b-58
0.140

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Cc1noc2ncc(NC(=O)[C@H](N)C3CCOCC3)cc12

MAR-TRE-67513f76-89
0.140

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COc1ccc(CCc2ccnc(C(=O)N3CCSCC3)c2)cc1

WAR-XCH-bdd24732-3
0.140

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

JOH-MEM-4bb7e4cc-1
0.140

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O=C(Nc1ccccc1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-20
0.140

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

MAT-GIT-deadff56-1
0.140

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CC(N)C(=O)NC1CCOc2ccc(Cl)cc21

MAK-UNK-919546f0-6
0.140

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Discussion:

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