Molecule: BRU-UNI-248b30bc-34

BRU-UNI-248b30bc-34 View Submission

C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@@]1(C3)C(=O)O[C@H]2[C@H]1CC[C@]1(C)O[C@@]13CC=C(C)[C@H]23

Check Availability on Manifold

Molecular Properties
SMILES:	`C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@](C)([C@H]21)[C@@]1(C3)C(=O)O[C@H]2[C@H]1CC[C@]1(C)O[C@@]13CC=C(C)[C@H]23`
MW:	492.25
Fraction sp3:	0.73
HBA:	6
HBD:	1
Rotatable Bonds:	0
TPSA:	85.36
cLogP:	4.03
Covalent Warhead:	✗
Covalent Fragment:	✗

isolated alkene

Three-membered heterocycle

Three-membered heterocycles

Carboxylic acid esters

Filter40_epoxide_aziridine

Filter44_michael_acceptor2

epoxides

Ester

Three_Membered_Heterocycle

AAR-POS-d2a4d1df-1

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CC1(C)OC(=O)C=CC2(C)C1CC(=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321

ZHA-UNK-6154d07a-17
0.169

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CC1(C)Oc2ccc(Cl)cc2[C@@H](C(=O)Nc2nncn2C2CC2)O1

EDG-MED-fe7487f8-11
0.165

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C[C@H]1C(=O)O[C@@H]2[C@H]1O[C@@]13O[C@]4(CC[C@@]5(C)C(=O)[C@H](C)[C@@H]2[C@H]51)C[C@@]12OC(=O)C[C@@H]1OC(C)(C)[C@H]2C[C@@H](O)[C@@H]4C3=O

BRU-UNI-248b30bc-15
0.160

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CC12CCC(O)CC1(O)CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O

ZHA-UNK-6154d07a-13
0.157

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CC12OC=C3CCC4C(CC=C5CC(O)CCC54C)C(=O)OC(CO1)C32

ZHA-UNK-6154d07a-14
0.156

View

C=C1[C@@]2(C)C[C@@H]3[C@](C)([C@H]4O[C@@]3(C)C3=CC(=O)OC(C)(C)[C@]35O[C@H]45)[C@]13C(=O)O[C@H](C)[C@@]3(O)C2=O

BRU-UNI-248b30bc-13
0.156

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$C/C1=C/C(=O)OC2CC(CCC(C)/C=C\C=C/CC1)OC(O)(C1CSC(=O)N1)C2$

MAR-UCB-195bc32d-46
0.156

View

Cc1ncc(C(=O)NC2COCC2Cc2ccnc3ccccc23)c(=O)[nH]1

MAR-TRE-c8530538-13
0.156

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NAU-LAT-8502cac5-5
0.153

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BRU-THA-a358fbdd-5
0.153

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CC(C)(O)CC1C2=C(Oc3c1c1c(c4ccccc34)OC(C)(C)C=C1)C(=O)c1ccccc1C2=O

MAR-UNI-c84db004-15
0.153

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CCNC1CC=C(F)C=C1CNC(=O)[C@@]1(C)[C@H]2C(CC[C@@]2(C)O)C2(C)CCC21C(=O)O

JON-UIO-f971c856-6
0.152

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C=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@@]4(O)[C@@H]5OC(C)(C)[C@H]6C[C@@H]7C(=C)Cc8c(Cl)cc9[nH]c(c5c9c8[C@]67O)[C@@]43C)[C@]23O[C@@H]3[C@H]1O

JUR-SOU-0920801e-1
0.152

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C=C1C(C(C)CC/C=C(/C)C(=O)O)CCC2(C)C3=C(CC12)C1(C)CCC(=O)C(C)(C)C1CC3

ZHA-UNK-6154d07a-5
0.151

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CCOC1CC(CO)(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1(C)C

ALP-POS-02c6a514-24
0.150

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ALP-POS-b0bc6a46-15
0.150

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C[C@]12CCC[C@H](O1)c1c(cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)O2

BRU-UNI-248b30bc-49
0.148

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CC12CCCC(O1)c1c(cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)O2

MAR-UNI-c84db004-19
0.148

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$CC1(O)CCC23COC(=O)C4OC45CCO/C(=C/C/C=C\C(=O)OC4CC6OC2C1CC6(O)C43C)C5O$

JUR-SOU-0920801e-2
0.147

View

$C/C1=C/[C@@H](C)C/C=C\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)/C=C\C(=O)[C@@H]1O$

BRU-UNI-248b30bc-19
0.147

View

NC1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1

MAR-TRE-3159af1a-87
0.146

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C=CC(=O)N1CCC(C(=O)NC(C)c2cccc(S(N)(=O)=O)c2)CC1

SAD-SAT-1f400d17-4
0.146

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Cc1cnsc1NC(=O)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-158bee2a-11
0.146

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCN(C)CC1)c1cccnc1

ERI-UCB-fbdd3ea1-8
0.146

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C=CC(=O)NCC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1

JUA-UNI-a9dfaed1-1
0.145

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C=C1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@@]12C

BRU-UNI-248b30bc-25
0.145

View

C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCC1)c1cccnc1

ERI-UCB-fbdd3ea1-7
0.145

View

C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C

BRU-UNI-418e22dc-4
0.144

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CC1=CC(S)c2c1n(C1=C(S)C(S)=CC1)c(=O)n2NC(=O)Nc1c2c(nn1C(C)C)OCCO2

JAR-IMP-b007c7c2-8
0.144

View

Cc1cccc(C(C)(C)CNC(=O)C2CCN(C(=O)CCl)CC2)c1

SAD-SAT-29425be4-20
0.143

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCCC1)c1cccnc1

ERI-UCB-fbdd3ea1-6
0.143

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C[C@]1(CNC(=O)[C@H]2CCC[C@@H](N)C2)C[C@H]1C(=O)N(C(=O)Nc1ccccc1)c1cccnc1

MED-UNK-cd1acb4a-1
0.143

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$C/C1=C/C(=O)OC[C@]23CCC(C(=O)O)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C/C(=O)OCC1)[C@@]3(C)[C@]21CO1$

JUR-SOU-0920801e-8
0.142

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COc1cc(Cl)c(Cl)cc1OCCNC(=O)C1C(=O)Nc2cccc(OC)c21

VLA-UNK-eaa804fd-4
0.142

View

MAK-UNK-3e0761f8-2
0.142

View

Cc1csc2ncc(C(=O)N3C4CCC3c3ccccc34)c(=O)n12

JAR-KUA-41bd5a3d-6
0.142

View

C[C@@H]1[C@@]2(CC[C@@H](C)CO2)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]21O

ASA-WEI-839d033f-1
0.141

View

C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCCCC1)c1cccnc1

NIM-NMI-8bb27a2b-1
0.141

View

ERI-UCB-fbdd3ea1-5
0.141

View

Cn1ccn(-c2ncnc3c2ncn3C2OC(CO)C3OC(C)(C)OC32)c1=[Au+]Cl

MAR-TRE-4f39ef4a-64
0.141

View

Cc1ccc(C(=O)N(CC2CCCCC2)c2nc3c(C)ccnc3[nH]2)cc1

WAR-XCH-bdd24732-13
0.141

View

MAT-POS-500f4700-1
0.141

View

CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCC(C)(C(=O)NCc2ccccc2)CC1

MAT-POS-b5746674-51
0.141

View

SAD-SAT-29425be4-3
0.141

View

CC1(C)CN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CCC1N

MAR-TRE-3159af1a-48
0.141

View

Cc1nnc(N2CC(C(=O)NC(CC(N)=O)C(=O)NCC#CCl)=CCC23CC2(CCN(c4cnccn4)C2)CO3)s1

ABI-SAT-62b2a540-3
0.140

View

Cc1cc2c(c(=O)[nH]1)C(=O)[C@]1(O)c3c(O)c4c(c5c3[C@@H](C[C@@H]1C2=O)OCO5)O[C@@H]1[C@H](O)C=CC[C@H]1C4=O

JUR-SOU-0920801e-5
0.140

View

COC(=O)C12CCC3(C)C4CC(C)(CC3C1=CC(=O)C1C3(C)CCC(O)C(C)(C)C3CCC12C)C(=O)O4

ZHA-UNK-6154d07a-11
0.140

View

O=C(NCCOc1cncc2cccnc12)C1CCc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-42
0.140

View

Cc1cccn2c(CNC(=O)c3cnc(C4CC4)[nH]c3=O)cnc12

MAR-TRE-c8530538-41
0.140

View

C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CC1)c1cccnc1

NIM-NMI-8bb27a2b-3
0.140

View

NC(=O)[C@H]1CC[C@@H](CN(Cc2ccoc2)C2CC2)C1

LIZ-THE-8e85e675-1
0.140

View

O=C(c1ccnn1C1CC1)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

MAT-POS-be048f2c-7
0.139

View

$CO[C@@H]1[C@]2(O)C(=O)N3/C=C\C(C)(C)c4[nH]c5ccccc5c4/C=C\3C(=O)N2[C@]23[C@H](C)C(C)(C)N2c2ccccc2[C@]13O$

BRU-UNI-248b30bc-36
0.139

View

Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NCCC3=CCCCC3)CC1)OC(C)C(=O)N2

MAT-POS-b5746674-54
0.139

View

COc1c(Cl)c(Cl)cc2c1C(C)C(C(=O)NCc1cncc3ccccc13)O2

JUL-TUD-06b2044f-69
0.139

View

CC1(C)O[C@@H]2[C@@H](COc3cc(Cl)cc4c3OCCC4C(=O)Nc3cncc4ccccc34)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1

KAD-UNI-877d7bed-3
0.139

View

Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NCc2ccccc2)cc1

DAN-MCD-1c3944e2-1
0.139

View

CC12C=CC(=O)C=C1CCC1(N)C2CCC2(C)C1CCC2(O)C(=O)CO

HOL-KAN-bccba850-1
0.139

View

C=C(C)[C@@]1(O)CC[C@@]2(C)[C@@H](CC=C(C)[C@]23Cc2c(cc(-c4cccnc4)oc2=O)O3)[C@]12CCC(=O)OC2

BRU-UNI-248b30bc-30
0.139

View

$C[C@H]1C[C@]2(OC(=O)/C=C/c3ccccc3)C(=O)/C(CO)=C\[C@@H]3[C@H](CC[C@@]4(C)O[C@@H]4[C@H]2[C@H]1O)C3(C)C$

BRU-UNI-248b30bc-32
0.138

View

CNc1ncccc1CCN[C@H]1CN(C(C)=O)CCN1S(=O)(=O)c1cccc(Cl)c1

BEN-DND-362d364a-2
0.138

View

Cc1ncc(NC(=O)C2CCOc3ccc(Cl)cc32)c2ccccc12

JOH-SUS-a69c159d-1
0.138

View

Cc1ncc(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)c2ccccc12

ADA-UCB-dc2b944c-12
0.138

View

O=C1CN(C(=O)N2CCNCC2)[C@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

VLA-UCB-34f3ed0c-18
0.138

View

JUL-TUD-06b2044f-66
0.138

View

C=C[C@@H]1C=C(C)[C@@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@@]4(O)C[C@@H](C(=O)N4)C(=O)[C@@H]31)[C@@H]1[C@H](C)C[C@@H](C)C[C@]21C

BRU-UNI-248b30bc-35
0.138

View

LON-WEI-120e5cf5-21
0.137

View

N[C@@H]1CC[C@@H](C(=O)NCC(=O)Nc2cccnc2)C1

MAR-TRE-74c6519b-91
0.137

View

Cc1cc(CCN(C(=O)C2CCOc3cc(Cl)ccc32)c2cncc3ccccc23)c[nH]c1=O

ALP-POS-a0a4abd7-9
0.137

View

BRU-THA-a358fbdd-2
0.137

View

CC1C(C(=O)O)CCCN1S(=O)(=O)c1c[nH]c2nccc(Cl)c12

MAR-TRE-3159af1a-92
0.137

View

ANT-OPE-66a89c65-2
0.137

View

C=CC1=C([C@H]2COC3C(=O)C=C(C)N=C3O2)OC(C(=O)NC2=C(C)C=CC2C=C)=CC1CC

JAR-IMP-b007c7c2-19
0.137

View

CC(NC(=O)C1CCC(=O)NC1)(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-e9e99895-3
0.136

View

$CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C\CC[C@@]5([C@H](C)O)OCC[C@@]6(O[C@@H]6C(=O)OC[C@]2(CC1)[C@@]4(C)[C@]31CO1)[C@H]5O$

BRU-UNI-248b30bc-21
0.136

View

NCCc1cc(CC2CC2)cc2c(C3CCC(N)CC3O)cc(C3CN=CN3)cc12

VIC-UNK-3519edcd-1
0.136

View

CC1(C)CCC(NC(=O)C2CC(=O)N(C3CCS(=O)(=O)C3)C2)c2ccccc21

NJA-MAN-b9fb953f-7
0.136

View

CCN1Cc2nc(OC)c(CNC(=O)c3cnc(C)[nH]c3=O)cc2C1=O

MAR-TRE-c8530538-27
0.136

View

Cc1cccc(NC2CCN(C(=O)c3cc(=O)c4cc(Br)ccc4[nH]3)CC2)c1

KRI-MAR-d2e3ef86-3
0.136

View

O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C2COC2)cc1

BRU-THA-92256091-80
0.136

View

CC(C)(O)c1ccc(CNC(=O)C2COC3CCCC(N)C3C2)cc1

CHL-FNM-edb70837-1
0.136

View

CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O

DAV-UNI-bdcebb58-1
0.136

View

CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O

AAR-POS-fca48359-3
0.136

View

Cc1ccncc1N(C[C@]1(C)C[C@@]1(C)N)C(=O)Cc1cccc(Cl)c1

BAR-COM-ebf5acce-9
0.136

View

CC1=C[C@@H](c2c(O)cc(-c3cc4ccc(O)cc4o3)cc2O)[C@@H](C(=O)c2ccc(O)cc2O)[C@H](c2ccc(O)cc2O)C1

SAL-UNI-60119594-5
0.135

View

C=C1[C@H](CO)[C@H](O)C[C@H]1n1cnc2c(=O)nc(N)[nH]c21

MAR-TRE-fffca54f-39
0.135

View

MAR-TRE-ebcc4ad6-1
0.135

View

MAR-TRE-3159af1a-79
0.135

View

MAR-TRE-fffca54f-3
0.135

View

NAU-LAT-e1818702-11
0.135

View

C[C@H]1O[C@H]2OC(=O)[C@]3(C)C[C@@H]4[C@](C)(C(=O)C=C5C(=CC(=O)OC5(C)C)[C@@]45CO5)[C@H](C1=O)[C@H]23

BRU-UNI-248b30bc-20
0.135

View

CC(C(N)=O)c1cc(Cl)cc2c1OCC[C@H]2C(=O)Nc1nncn1C1CC1

BAR-COM-ace1b61b-2
0.135

View

Cc1ccc(Cn2c(=O)n(CCNC(=O)[C@H]3CCOC3)c3ncccc32)cc1

MAR-TRE-3e4e6814-71
0.135

View

CN1C(=O)[C@@]23CCCCN2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4OC=CC(C)(C)O1)C(C)(C)[C@H]2C3

BRU-UNI-418e22dc-8
0.135

View

Cc1c(O)c(C)c2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2

MAR-TRE-fffca54f-19
0.135

View

BAR-COM-0f94fc3d-33
0.135

View

TAT-ENA-0e28ea53-1
0.135

View

CC(C)(C)OC(=O)Cc1cccc(CNC(=O)C2CCN(C(=O)CCl)CC2)c1

SAD-SAT-29425be4-9
0.135

View

CC(=O)N1CCN(Cc2ccc3nc(S(N)(=O)=O)ccc3c2Br)C[C@@H](c2cccnc2)C1

KEI-UNI-85a52787-9
0.135

View

Discussion:

Contributor: Bruce Milne, University of Coimbra, Portugal - Wed, 13 May 2020 14:50:01 +0000

Molecule Details

BRU-UNI-248b30bc-34 View Submission

Alerts 9

Inspired By 1

Inspiration For 0

Similar Molecules: Submitted by Others 100

Discussion: