Molecule: BRU-UNI-248b30bc-3

BRU-UNI-248b30bc-3 View Submission

CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)OC(=O)[C@H]3O[C@]321

Check Availability on Manifold

Molecular Properties
SMILES:	`CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)OC(=O)[C@H]3O[C@]321`
MW:	502.18
Fraction sp3:	0.77
HBA:	10
HBD:	1
Rotatable Bonds:	1
TPSA:	137.96
cLogP:	0.97
Covalent Warhead:	✗
Covalent Fragment:	✗
Source
Mcule:	MCULE-2064085415

> 2 ester groups

Three-membered heterocycle

Three-membered heterocycles

Activated double bonds (2)

Carboxylic acid esters

Ketones

Filter40_epoxide_aziridine

Filter44_michael_acceptor2

epoxides

hemiacetal

Ketone

Ester

vinyl michael acceptor1

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
0.347

View

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
0.188

View

CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3CC[C@]12C

BRU-UNI-248b30bc-53
0.183

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
0.180

View

CC(C)C(C)C1OC1C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

ZHA-UNK-6154d07a-4
0.179

View

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

JUR-SOU-0920801e-2
0.172

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CC(=O)O[C@H]1OC[C@@H]2C=C([C@@]3(C)CCCC(C)(C)C3)CC[C@@H]21

KEN-BAY-a5d2a46d-1
0.172

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C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO)[C@]3(C)C[C@H](O)[C@H]12

MAR-TRE-fffca54f-29
0.172

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CC(=O)O[C@@H]1OC[C@H]2C=C(C3(C)CCCCC3)CC[C@H]21

KEN-BAY-1e910e25-1
0.169

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CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@H]2C=C([C@@]3(C)CCCC(C)(C)C3)CC[C@@H]12

KEN-UNK-444762e5-1
0.169

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KEN-BAY-d8ca960f-1
0.169

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CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

ZHA-UNK-6154d07a-9
0.169

View

CC(=O)O[C@@H]1OC2OC(=O)[C@H](C)C3=C([C@@]4(C)CCCC(C)(C)C4)CCC1C32

MAR-UNI-c84db004-1
0.168

View

CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C

SAL-UNI-60119594-4
0.168

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
0.167

View

CC1CCCN(C(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)C1

KOV-VNK-5e1a909f-47
0.164

View

C#C[C@]1(CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@H](c2cc3ccccc3[nH]2)[C@@](F)(C#N)[C@@H]1C#N

ASH-IND-65ab4b99-6
0.164

View

C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O

TAL-GIT-145584f9-1
0.163

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
0.159

View

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

ZHA-UNK-6154d07a-14
0.159

View

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

HOL-KAN-bccba850-1
0.159

View

MAR-TRE-c317dd82-34
0.158

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
0.158

View

CCc1nc(SC(C)C(=O)Nc2cccc(Cl)c2C)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-82
0.157

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
0.155

View

CC(C)Cc1cc(Cl)cc2c1OC[C@H](C)[C@H]2C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-24
0.155

View

KEN-BAY-d83a0d65-1
0.154

View

KEN-BAY-2a84be4b-1
0.154

View

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
0.154

View

Cc1cnn(C)c1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

EDJ-MED-cc48ee33-4
0.153

View

C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)C(=O)NC3=O

BRU-UNI-248b30bc-33
0.153

View

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
0.153

View

O=C(CN1CCN(C2CC2)C1=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-8a629cb0-13
0.153

View

ALP-UNI-dbbfd3db-3
0.153

View

Cc1noc2ncc(NC(=O)[C@@H]3CC[C@H](CN)O3)cc12

MAR-TRE-7f7bb9f0-64
0.152

View

Cc1cccc(C)c1NC(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O

KOV-VNK-5e1a909f-24
0.152

View

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

ZHA-UNK-6154d07a-13
0.152

View

Cc1cc([C@H]2O[C@@](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)(c3cc4c5c(ccc4o3)CNCC5)[C@@H](O)[C@]2(F)C#N)cc2ccccc12

ASH-IND-65ab4b99-12
0.151

View

C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-29afea89-1
0.151

View

C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2

BRU-UNI-248b30bc-17
0.151

View

CN(C)C(=O)c1ccc2cc([C@]3(CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@H](c4cc5ccccc5[nH]4)[C@@](F)(C#N)[C@@H]3C#N)[nH]c2c1

ASH-IND-65ab4b99-15
0.151

View

O=C1CC(Oc2cc(Cl)cc(-c3ccc4c(c3)N(C(=O)c3cc(=O)[nH]c5ccccc35)C(=O)C4=O)c2)N1

DAR-DIA-53551c05-15
0.150

View

O=C1CCC(CCN[C@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1

EDJ-MED-6d9ff7d0-7
0.149

View

CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C(C4(C)CCC(O)C(C)(C)O4)CCC23C)C1(C)C

ZHA-UNK-6154d07a-7
0.149

View

N#C[C@]12CN(C(=O)C[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)C[C@H]1CS(=O)(=O)C2

EDJ-MED-d203f206-6
0.149

View

MAR-TRE-c317dd82-40
0.149

View

CC1(CS(=O)(=O)N2Cc3ccccc3C(C(=O)Nc3cncc4ccccc34)C2)CS(=O)(=O)C1

EDJ-MED-28cccd0c-3
0.149

View

O=C1CC(CCC(=O)[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CN1

VLA-UCB-34f3ed0c-21
0.148

View

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

MAT-POS-be048f2c-7
0.148

View

CC(C)n1nccc1C(=O)N1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

MAT-POS-be048f2c-6
0.148

View

NCCCN1CC(C(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1=O

EDG-MED-90036822-7
0.148

View

N#Cc1cn(CC(=O)N[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c(=O)[nH]c1=O

ALP-UNI-dbbfd3db-11
0.148

View

CC1(NC(=O)CN2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-c99b2211-1
0.148

View

MAT-POS-be048f2c-8
0.147

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
0.147

View

CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C

MIC-FED-19b1f86d-3
0.147

View

COC(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O

KOV-VNK-5e1a909f-1
0.147

View

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

MAR-UNI-c84db004-15
0.147

View

CNC(=O)C1(NC(=O)c2ccc(Cl)cc2C2CCN(c3cncc4ccccc34)C2=O)CC1

EDJ-MED-28b38b9b-1
0.147

View

O=C(Cn1cc(Cl)c(=O)[nH]c1=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ALP-UNI-dbbfd3db-10
0.146

View

KAD-UNI-8a629cb0-40
0.146

View

CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

ZHA-UNK-6154d07a-6
0.146

View

O=C1CC(Oc2cc(Cl)cc3c2OCC[C@]3(CCC2CCCCC2)C(=O)Nc2cncc3ccccc23)N1

VLA-UCB-05e51b3f-12
0.145

View

VLA-UCB-50c39ae8-9
0.145

View

CC(C)OC(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O

KOV-VNK-5e1a909f-2
0.145

View

C[C@@]1(C(=O)Nc2cncc3ccccc23)CNS(=O)(=O)c2ccc(Cl)cc21

MAT-POS-806462de-1
0.145

View

MAT-POS-806462de-2
0.145

View

CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H]2O[C@H]2[C@@H]2[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1

BRU-UNI-248b30bc-11
0.145

View

ALP-POS-1cbc2fae-1
0.145

View

Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5cc(C)ccc5C)nc34)n2)cc1

KOV-VNK-5e1a909f-29
0.145

View

Cc1nc(C(NC(=O)[C@@H]2C[C@]23CCOc2ccc(Cl)cc23)c2ccccc2)n[nH]1

UNK-UNK-2ede4078-91
0.145

View

O=C1CCC(CN[C@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)N1

EDJ-MED-6d9ff7d0-8
0.145

View

CC(C)Cn1cc(NC(=O)N2CCC3(CC2)OCCO3)c2ccccc2c1=O

MAT-POS-b5746674-104
0.144

View

CC1(C(=O)Nc2cncc3cccc(Cl)c23)CNS(=O)(=O)c2ccc(Cl)cc21

MAT-POS-c88128cb-15
0.144

View

Cn1cc(NC(=O)Cc2cc(Cl)cc(OC3CC(=O)N3)c2)c2ccccc2c1=O

MAT-POS-3b92565d-9
0.144

View

CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CS(=O)(=O)C1

MAT-POS-bf364d7a-1
0.144

View

MAT-POS-bf364d7a-2
0.144

View

Cc1cncn1CC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-43
0.144

View

CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CS(=O)(=O)C1

EDJ-MED-4fff0a85-3
0.144

View

Cn1cc(NCC2(C(=O)Nc3cncc4ccccc34)CCOc3cc(Cl)ccc32)c(=O)[nH]c1=O

ALP-POS-a0a4abd7-4
0.144

View

NCC(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1cn(CC2CC2)nn1

ED_-GRI-5b13fbe2-49
0.144

View

CCCCn1c(=O)[nH]c(O)c(C2=NNC(c3ccc4c(c3)OCO4)C2)c1=O

MAT-POS-b5746674-90
0.143

View

CC1(C)CN(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

MAT-POS-50a80394-8
0.143

View

ALP-POS-01611061-1
0.143

View

LUO-POS-f7b1afe6-2
0.143

View

NCC1CC2(C1)CC(C(=O)N[C@@]1(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc31)C2

EDG-MED-90036822-103
0.143

View

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

EDG-MED-fe7487f8-11
0.143

View

CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OCC1CN(Cc2ccccc2)CCO1

MAK-UNK-a7992eb3-21
0.143

View

CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)OC1CCCN(Cc2ccccc2)C1C

MAK-UNK-1bb0b7ee-13
0.143

View

$Cn1c(=O)c2c(ncn2CC(=O)N2N=C3/C(=C\c4ccco4)CCCC3C2c2ccco2)n(C)c1=O$

NJA-MAN-b9fb953f-1
0.142

View

Cc1nc(NCC2CCCO2)sc1C(=O)NCCc1c[nH]c2ccccc12

MAR-TRE-fd17a9b8-25
0.142

View

Cc1ccc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c1

KOV-VNK-5e1a909f-21
0.142

View

CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)C[C@H](O)[C@]3(O)[C@H]4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1

BRU-UNI-248b30bc-38
0.142

View

Cn1ncc2c(=O)[nH]c(CN3CCCC(C(=O)c4ccccn4)C3)nc21

MAR-TRE-c8530538-95
0.142

View

Cc1ccncc1NC(=O)Cc1ccc(Cl)c(OC2CC(=O)N2)c1

RAL-THA-901e9a10-8
0.142

View

CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)OCC1(c2ccccn2)CCCC1

MAK-UNK-1bb0b7ee-3
0.142

View

MAT-POS-590ac91e-29
0.142

View

CN[C@@H]1[C@H]2O[C@@]3(O)C(=O)C[C@H](C)O[C@H]3O[C@H]2[C@@H](O)[C@H](NC)[C@H]1O

MAR-TRE-fffca54f-69
0.142

View

C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4

VLA-UNK-f2075094-1
0.142

View

COC(C)(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C

SAL-UNI-60119594-2
0.141

View

Discussion:

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

Molecule Details

BRU-UNI-248b30bc-3 View Submission

Alerts 14

Inspired By 1

Inspiration For 0

Similar Molecules: Submitted by Others 100

Discussion: