Molecule: BRU-UNI-248b30bc-11

BRU-UNI-248b30bc-11 View Submission

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

Check Availability on Manifold

Molecular Properties
SMILES:	`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`
MW:	468.32
Fraction sp3:	0.93
HBA:	4
HBD:	0
Rotatable Bonds:	0
TPSA:	55.9
cLogP:	6.1
Covalent Warhead:	✗
Covalent Fragment:	✗
Source
Mcule:	MCULE-6149049272
MolPort:	MolPort-039-052-362

Three-membered heterocycle

Three-membered heterocycles

Carboxylic acid esters

Ketones

Filter40_epoxide_aziridine

epoxides

Ketone

Ester

Three_Membered_Heterocycle

AAR-POS-d2a4d1df-1

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

MIC-FED-19b1f86d-1
0.231

View

CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC23C)C1(C)C

ZHA-UNK-6154d07a-8
0.176

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

ZHA-UNK-6154d07a-1
0.172

View

CC1(C)CC[C@]2(O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)CC5C(C)(C)C[C@]43C)[C@@H]2C1

PRA-UNK-0f64e2ac-1
0.165

View

PRA-UNK-9de93893-1
0.165

View

NAU-LAT-8502cac5-5
0.160

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BRU-THA-a358fbdd-5
0.160

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

ZHA-UNK-6154d07a-6
0.158

View

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

SHA-THE-408e7524-4
0.158

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
0.156

View

CC(C)=CCCC1(C)CCC2(C)C3CCC4(C)C(C)C(=O)CCC4C3(C)CCC2(C)C1

ZHA-UNK-6154d07a-15
0.152

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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
0.149

View

C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(OC)C1=O

MAR-UNI-c84db004-8
0.149

View

CN(C)c1cc2c(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2cc1F

PET-UNK-19e211a9-6
0.149

View

C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(CO)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O

PRA-UNK-5c19590f-1
0.149

View

CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(O)CCC12C)OO3

ZHA-UNK-6154d07a-2
0.146

View

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

HOL-KAN-bccba850-2
0.146

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

EDG-MED-fe7487f8-11
0.145

View

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

BRU-UNI-248b30bc-3
0.145

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

MAR-UNI-c84db004-1
0.144

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

ZHA-UNK-6154d07a-11
0.144

View

CC1OC(OC2C(CO)OC(OCC3OC(OC4CCC5(C)C(CCC6(C)C5C=CC57OCC8(CCC(C)(C)CC85)C(O)CC67C)C4(C)CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

ZHA-UNK-6154d07a-18
0.144

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
0.143

View

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

ZHA-UNK-6154d07a-17
0.142

View

MAR-TRE-14ce9fd6-98
0.140

View

N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)COC1

JOH-SUS-07b743f6-3
0.139

View

CC1(CS(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CS(=O)(=O)C1

EDJ-MED-487c5e9f-3
0.139

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
0.138

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CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)C)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-8
0.138

View

PET-UNK-81b485b5-22
0.138

View

CC1(C(=O)Nc2cncc3ccccc23)CN(CC2CCOCC2)S(=O)(=O)c2ccc(Cl)cc21

MAT-POS-c88128cb-9
0.137

View

MAR-TRE-92684b97-36
0.137

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
0.137

View

CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)C)cc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-7bb24635-2
0.137

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
0.135

View

CN(C)c1cc2c(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)cncc2cc1F

PET-UNK-ee8352fa-5
0.135

View

C=C1C=C2[C@@H]3CC(C)(C)CC[C@]3(O)CC[C@@]2(C)[C@]2(C)CC(C)(C)C3C[C@@H](O)CC[C@]3(C)[C@@H]12

PRA-UNK-a00a7dba-1
0.135

View

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

MAR-UNI-c84db004-19
0.135

View

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

BRU-UNI-248b30bc-49
0.135

View

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

EDJ-MED-28cccd0c-3
0.135

View

Cc1nc(C)c(CC(=O)N2CCCC(c3nnc4ccccn34)C2)c(=O)[nH]1

MAR-TRE-c8530538-82
0.134

View

CNS(=O)(=O)N1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

EDJ-MED-2791eece-8
0.134

View

EDJ-MED-b774e9fe-3
0.134

View

CC1(C)CC2(CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12

LUO-POS-e1dab717-16
0.134

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
0.134

View

N#CC1(CS(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CCOCC1

EDJ-MED-487c5e9f-12
0.134

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
0.134

View

O=C(Nc1nncn1C1CC1)[C@]12C[C@H]1COc1ccc(Cl)cc12

JAN-GHE-299e5c7e-1
0.134

View

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

MAT-POS-dd1fff26-2
0.134

View

Cn1nccc1C(=O)N1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-cc48ee33-1
0.134

View

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

MAT-POS-5cd9ea36-10
0.134

View

N#CC1(CS(=O)(=O)N2CCc3ccc(Cl)cc3C2C(=O)Nc2cncc3ccccc23)CC1

EDJ-MED-036ae2e9-12
0.134

View

MAT-POS-dd1fff26-1
0.134

View

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

EDJ-MED-c99b2211-1
0.134

View

CCN1C(=O)N(c2cncc3ccccc23)C(=O)C12CN(S(=O)(=O)CC1(C#N)CC1)Cc1ccc(Cl)cc12

EDJ-MED-cbbe2dbb-1
0.133

View

MIC-UNK-7b6fe9e8-1
0.133

View

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

HOL-KAN-bccba850-1
0.133

View

CC1(C(=O)Nc2cncc3ccccc23)C(=O)COc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-14
0.133

View

EDJ-MED-e4b030d8-1
0.133

View

CN(C)c1cc2c(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-7bb24635-5
0.132

View

MAR-TRE-c317dd82-50
0.132

View

CC1=C2CC[C@H]3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@@H](C)C(=O)[C@@H](O)[C@]5(C)CC[C@]34C)[C@@H]2C[C@H](O)C1=O

BRU-UNI-248b30bc-42
0.132

View

O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2(C(F)(F)F)CC2)Cc2ccc(Cl)cc21

ALP-POS-395d3f9b-1
0.132

View

Cn1nccc1CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-cc48ee33-6
0.132

View

N#CC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1

ALP-POS-c56c1477-3
0.132

View

CC1(C)c2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)CN1S(=O)(=O)CC1(C#N)CC1

MAT-POS-2e8b2191-6
0.132

View

CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(F)cc34)C2)CC1

MAT-POS-81ae2990-3
0.132

View

CC1(C)C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

ADA-UCB-dc2b944c-16
0.132

View

CC1(C)CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2O1

MAT-POS-2e8b2191-2
0.132

View

CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)C)cc23)CCOc2ccc(Cl)cc21

PET-UNK-ee8352fa-2
0.131

View

N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3nncn3C3CC3)C2)CC1

EDJ-MED-fb79a796-3
0.131

View

O=C(Nc1cncc2ccccc12)[C@@]1(CCC2CCCCC2)CCOc2ccc(Cl)cc21

VLA-UCB-05e51b3f-13
0.131

View

VLA-UCB-50c39ae8-10
0.131

View

DAR-DIA-6a508060-9
0.131

View

COC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-968bafd9-1
0.131

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
0.131

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COC(=O)C1C(=O)C[C@@H](Cc2ccc3ccc(S(N)(=O)=O)cc3c2)O[C@H]1c1cccnc1

NIM-UNI-b87c0f72-3
0.130

View

NIM-UNI-b87c0f72-4
0.130

View

MAR-TRE-14ce9fd6-15
0.130

View

CCn1nccc1C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-be048f2c-1
0.130

View

O=C(Nc1cncc2ccccc12)C1CN(C(=O)c2ccnn2C2CC2)Cc2ccc(Cl)cc21

MAT-POS-be048f2c-3
0.130

View

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

EDJ-MED-4fff0a85-3
0.130

View

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

MAT-POS-bf364d7a-1
0.130

View

MAT-POS-bf364d7a-2
0.130

View

BRU-THA-a358fbdd-1
0.130

View

Cn1cncc1CN(C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CC1

EDG-MED-ba1ac7b9-16
0.130

View

CCC[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1nncn1C1CC1

JAN-GHE-299e5c7e-4
0.130

View

CC(C)(C)S[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1nncn1C1CC1

JAN-GHE-299e5c7e-5
0.130

View

O=C1CCC2CN1CC(COCC1(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc31)O2

LEE-CAM-7ab9b158-4
0.130

View

O=C(Nc1cncc2ccccc12)C1(CCC2CC2)CCOc2ccc(Cl)cc21

ALP-POS-477dc5b7-3
0.129

View

CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)C)cc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-f9b7ae87-9
0.129

View

CN1CCc2ccc3cncc(c3c2)NC(=O)C2CN(CC1=O)Cc1ccccc12

MAT-NA_-7dc3e0f8-1
0.129

View

C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)NCCOCCOCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1cccnc1

DAR-DIA-9e4459de-30
0.129

View

O=C1N(c2cncc3ccccc23)C(=O)[C@@]2(CCOc3ccc(Cl)cc32)N1CC1CCCCC1

VLA-UCB-34f3ed0c-14
0.129

View

COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CCC1

MAT-POS-dc2604c4-2
0.129

View

N#CC1(CS(=O)(=O)N2CC(C(=O)Nc3cncc4ccccc34)c3cc(Cl)ccc3C2=O)CCC1

TET-ENA-df1c4375-1
0.129

View

MAT-POS-acfe5bae-4
0.129

View

VLA-UNK-f702bf1c-6
0.129

View

CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C3(CCN(c4cncc5ccc(F)cc45)C3=O)C2)CC1

MAT-POS-853c0ffa-21
0.129

View

Cn1cc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)n2ncc(C#N)c12

KAD-UNI-cb0f2bbc-21
0.129

View

Discussion:

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

Molecule Details

BRU-UNI-248b30bc-11 View Submission

Alerts 9

Inspired By 1

Inspiration For 0

Similar Molecules: Submitted by Others 100

Discussion: