Molecule Details

NAA-THE-6df3c070-1 View Submission
O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1
Molecular Properties
SMILES:
O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1
MW: 174.152
Fraction sp3: 0.57
HBA: 4
HBD: 4
Rotatable Bonds: 1
TPSA: 97.99
cLogP: -1.5162
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine BB: EN300-208879
Mcule: MCULE-6756376501
MolPort: MolPort-002-507-279

Activated double bonds (2)

vinyl michael acceptor1

COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1

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O=C(O)C1=CC(O)C(O)C(O)C1

AAR-POS-fca48359-21
1.000

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O=C(O)C1=CC(Oc2csc(CCl)n2)C(O)C(O)C1

MAR-TRE-36bf7dba-98
0.311

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NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-32
0.211

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

MAK-UNK-af83ef51-2
0.210

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

MAK-UNK-10dfa458-9
0.210

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O=C(O)c1ccc(O)cc1

GIA-UNK-a33ae3bd-1
0.205

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CN1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-44
0.204

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O=C1CC[C@H](C(=O)Nc2cccc(Br)c2)N1

JAG-UCB-ef2c0e8e-2
0.200

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O=C(Nc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-8
0.193

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O=C(CCl)N1CCN(C(=O)Nc2ccccc2)CC1

AHN-SAT-de2502ba-7
0.190

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CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.189

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O=C(Nc1cccnc1)c1ccc(N2CCC(O)CC2)o1

ANT-DIA-3c79be55-5
0.188

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O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1

MAR-TRE-2fd8122f-27
0.186

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O=C(O)c1ccc(N2C[C@H](O)C3(CC3)C2)nn1

RAF-POL-b61b4b25-3
0.186

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COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.186

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CNCc1cc(-c2ccccc2F)n(C(=O)NC2CCC(C(=O)O)=CC2OC)c1

MAK-UNK-0955449e-19
0.184

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COc1ccc(NC(=O)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-6
0.183

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O=C(O)c1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)O)c1

WEI-UNI-64684f14-1
0.182

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-c8c8f7e2-26
0.180

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-7a704a63-13
0.180

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C#CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-4
0.180

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O=C(Nc1ccccc1)C1CCN(CCCl)CC1

JAG-SYN-9c2cd0bd-9
0.180

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O=C(Nc1ccccc1)C1CCN(CB(O)O)CC1

JAG-SYN-9c2cd0bd-14
0.180

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CC(Br)NC(=O)Nc1ccccc1

MAX-MCD-16e3709a-1
0.180

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COC1C(C)OC(c2ccsc2)C1O

MAK-UNK-acefcb18-9
0.179

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.179

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-86
0.177

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O=C(O)[C@H](Cc1ccc(O)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O

MAR-TRE-e86a56b5-15
0.177

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C[C@@H]1CC(=O)N([C@H](Cc2ccc(O)cc2)C(=O)O)C1=O

MAR-TRE-e86a56b5-21
0.177

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-15
0.177

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

MAK-UNK-c8c8f7e2-27
0.177

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C=CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-3
0.177

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O=C(O)C1C(O)CCN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-85
0.177

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CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1

KEI-TRE-fa9ada3e-12
0.176

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CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1

MAR-TRE-ebcc4ad6-33
0.176

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

MAR-TRE-d3c2bf0e-43
0.176

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N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O

MAR-TRE-e86a56b5-86
0.176

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CNC(=O)NC1=C([C@H](C)C(=O)NC)CC(O)C1

JON-UIO-cc955e79-7
0.175

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COc1ccc2cc([C@H](C)C(=O)O)ccc2c1

EVA-UNK-a6bd3264-1
0.175

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O=C(Nc1ccccc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-66
0.175

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CC(=O)Nc1cccc(N2CCCC2N)c1

MAK-UNK-c8c8f7e2-21
0.175

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

WIL-LEE-23e8b574-5
0.175

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O=C(c1ccccc1)N1CCC(Nc2ccccc2)C1

ZAC-WAB-0847d168-1
0.175

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O=C(O)CCc1ccc(O)cc1

MAR-TRE-ebcc4ad6-35
0.174

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CC1=C[C@H](C)[C@H](C(=O)O)[C@H](C(=O)Nc2cccnc2)C1

MAR-TRE-f6f5f473-84
0.174

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O=C(CN1CCNCC1)Nc1ccccc1

WIL-LEE-23e8b574-6
0.172

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O=C(Nc1ccccc1)C1CCN(C(=O)CB(O)O)CC1

JAG-SYN-9c2cd0bd-8
0.172

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O=C(Nc1ccccc1)C1CCN(C(=O)C2CO2)CC1

JAG-SYN-9c2cd0bd-7
0.172

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O=C1CC(Cc2ccc(NC(=O)c3cncnc3)cc2)C(=O)N1

MAR-TRE-9d18ae8c-29
0.171

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.170

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N#CC1CCC(O)CC1=O

ABI-SAT-2adc218e-3
0.170

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COC(=O)[C@H](N)Cc1cc(I)c(O)c(I)c1

MAR-TRE-e86a56b5-79
0.170

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COc1cc(O)cc(OC)c1C[C@H](N)C(=O)O

MAR-TRE-e86a56b5-85
0.170

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O=C(S)C1CCN(C(=O)Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-5
0.169

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

WAR-XCH-bdd24732-1
0.169

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COCc1cncc(NC(=O)C(C)(C)C)c1

IAN-BAS-daf5a467-1
0.169

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O=C(O)[C@@H](Cc1ccc(O)cc1)N[C@@H]1CCS(=O)(=O)C1

MAR-TRE-e86a56b5-28
0.169

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

RAL-MED-2de63afb-6
0.169

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O=C(Nc1ccccc1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-15
0.169

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O=C1CC(c2ccc(NC(=O)c3cncnc3)cc2)CC(=O)N1

MAR-TRE-9d18ae8c-15
0.167

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COC1CCCN1c1cccc(NC(C)=O)c1

MAK-UNK-7a704a63-14
0.167

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COc1cc2c(cc1O)CN[C@@H](C(=O)O)C2

MAR-TRE-e86a56b5-87
0.167

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NC(CCC(O)CNc1cncnc1)C(=O)O

MAR-TRE-85681e92-85
0.167

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O=C(Nc1cccnc1)N(c1ccccc1)N1CCC(O)CC1

ASH-UNK-40b46b30-9
0.167

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O=C(Nc1ccc(CO)cc1)C1CCCO1

KEN-ILL-f8fa3277-2
0.167

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-63
0.167

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

DRA-CSI-47e38074-12
0.167

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O=C(O)[C@@H](Cc1ccc(O)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-11
0.167

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

MAR-TRE-fffca54f-96
0.167

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COC1CCCN1c1cccc(NC(C)=O)c1

MAK-UNK-c8c8f7e2-28
0.167

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

SEL-UNI-cd366922-5
0.167

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O=C(Nc1ccccc1)c1ccccc1

CHR-SOS-7098f804-9
0.167

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

MAK-UNK-6ca90168-11
0.167

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

MAR-TRE-0fda4e82-57
0.167

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O=C(Nc1cc(NC(=O)c2ccccc2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1)c1ccccc1

AAR-POS-fca48359-1
0.167

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O=C(O)c1ccc(Cn2ccn(Cc3ccc(C(=O)O)cc3)c2=[Au+]Cl)cc1

MAR-TRE-d3c2bf0e-59
0.167

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CON=C1CC(Oc2cccc(NC(=O)Cc3cccnc3)c2)C1

ANT-OPE-6e66bf84-2
0.165

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COc1ccccc1NC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-15
0.164

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CSC1CCCN1c1cccc(NC(C)=O)c1

MAK-UNK-7a704a63-15
0.164

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O=C(O)C1(O)CC(O)C(O)C(c2nc(O)sc2CCl)C1

MAR-TRE-aca67d11-24
0.164

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O=C(CCc1ccccc1)NC1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-9
0.164

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COCc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-33
0.164

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O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1

MAR-TRE-e86a56b5-19
0.164

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O=C(c1ccc(C(F)(F)F)cc1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-14
0.164

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O=C(Nc1ccccc1)C1CCc2sccc2C1

JAG-SYN-9c2cd0bd-5
0.164

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

GIA-UNK-3f36037a-2
0.164

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CN1CCN(C(=O)Nc2cccnc2)CC1

ALE-HEI-f28a35b5-16
0.164

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O=C(O)C(Cc1ccc(O)cc1)Nc1cncnc1

MAR-TRE-85681e92-70
0.164

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O=C(Nc1cccnc1)N1CCNCC1

JOH-IMS-62aeb97d-4
0.164

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O=C(CCl)Nc1cnc(C2CC2)nc1

YOI-UNK-4c10088f-1
0.164

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OCC(CO)N[C@H]1C[C@@](O)(CO)[C@H](O)[C@H](O)[C@@H]1O

MAR-TRE-fffca54f-76
0.164

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NC(=O)CN1C[C@H](O)CC1=O

MAR-TRE-fffca54f-94
0.163

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CN(C(=O)CCl)C1CCCCC1

SAD-SAT-d8079f6f-9
0.163

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O=C(Nc1cccc(F)c1)[C@@H](c1ccccc1)N1Cc2ccccc2C1=O

LON-WEI-b2874fec-24
0.163

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O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)Cc2cccnc2)CC1

BEN-DND-031a96cc-1
0.163

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CN1C(=O)C[C@@H](C(=O)Nc2cccnc2)[C@@H]1c1ccccc1

MAR-TRE-74c6519b-51
0.162

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CC(=O)/C=C/CN1CCC(C(=O)Nc2ccccc2)CC1

BEN-DND-031a96cc-5
0.162

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O=C(O)[C@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O

MAR-TRE-e86a56b5-5
0.162

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

MAK-UNK-5d2caa6f-20
0.162

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COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-13
0.162

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Discussion:

Contributor: Naasson Mbenza Mbambi, The University of Auckland - Sun, 29 Mar 2020 23:02:02 +0000