Molecule Details

MAR-TRE-e86a56b5-59 View Submission
COc1cc2c(cc1OC)CN1C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]1C2
Molecular Properties
SMILES:
COc1cc2c(cc1OC)CN1C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]1C2
MW: 376.16
Fraction sp3: 0.53
HBA: 5
HBD: 1
Rotatable Bonds: 8
TPSA: 96.38
cLogP: 2.04
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-6121194331
MolPort: MolPort-005-910-185

COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)O)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-89
0.846

View
COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)NC3CC3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-14
0.675

View
COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)N3CCCC3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-48
0.662

View
COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)N3CCCC3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-10
0.615

View
COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)N3CCC(C(N)=O)CC3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-12
0.607

View
COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)Nc3nccs3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-13
0.586

View
COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)NCc3ccncc3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-17
0.576

View
COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)N3CCC(C(N)=O)CC3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-8
0.565

View
COc1cccc(NC(=O)CCN2C(=O)[C@@H]3Cc4cc(OC)c(OC)cc4CN3C2=O)c1

MAR-TRE-e86a56b5-43
0.551

View
COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)Nc3nccs3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-26
0.545

View
COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)NCc3ccccn3)C(=O)[C@@H]1C2

MAR-TRE-e86a56b5-33
0.527

View
COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(F)cc1)[C@H](C(=O)O)C2

MAR-TRE-e86a56b5-38
0.295

View
COc1cc2c(cc1OC)CN(C(=O)Cn1cnc3ccccc3c1=O)[C@@H](C(=O)O)C2

MAR-TRE-e86a56b5-29
0.288

View
COc1cc2c(cc1OC)[C@@](Cc1ccc(O)cc1)(C(=O)O)NCC2

MAR-TRE-e86a56b5-2
0.250

View
COc1ccc2c(c1)CN(C(=O)CCl)C(c1ccccc1)C2

NAU-LAT-64f4b287-4
0.240

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

MAR-TRE-e86a56b5-87
0.238

View
COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CCl)CC2

MAR-TRE-6a44bbf2-99
0.227

View
O=C(O)CCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-94
0.216

View
CN(CCC(N)=O)C(=O)C(=O)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-6
0.214

View
O=C(O)CCCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-60
0.213

View
COc1cc2c(cc1OC)CN(Cc1ccc(C(F)(F)F)cc1)CC2

JAR-KUA-8c13982c-8
0.213

View
CCc1cc(OC2CCN(C)CC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-2
0.212

View
O=C(O)CCCCCCCNc1c[nH]nc1CCl

MAR-TRE-423310b6-32
0.211

View
COc1cc2c(cc1O)CCN[C@]2(Cc1ccc(O)cc1)C(=O)O

MAR-TRE-e86a56b5-30
0.210

View
O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]12

MAR-TRE-e86a56b5-57
0.209

View
COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3cc(O)c(O)cc32)cc1OC

MAR-TRE-e86a56b5-1
0.206

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COc1ccc(CCN2CC(C(=O)Nc3cccnc3)CC2=O)cc1OC

MAR-TRE-2fd8122f-74
0.205

View
COc1ccc(CCN2C[C@H](C(=O)Nc3ccc(N)nc3)CC2=O)cc1OC

MAR-TRE-4b834d9a-58
0.204

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CNCCN(C)C(=O)C(=O)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-5
0.202

View
COc1ccccc1C1=NN(C(=O)CCC(=O)O)C(c2cccc(Cl)c2)C1

UNK-UNK-2ede4078-58
0.202

View
CCCCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)C(c3ccccc3OC)C2)c1=O

MAT-POS-b5746674-93
0.202

View
COc1ccc(C2CC(c3ccco3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-9
0.200

View
COC(=O)CN1C(=O)CN(c2nc(C)cc(C)n2)C1=O

MAR-TRE-f5c2d31c-62
0.200

View
COc1cc(OC)cc(N2CCC(NC(=O)c3cncnc3)C2=O)c1

MAR-TRE-c317dd82-14
0.200

View
COc1cc2ncn(CCCC(=O)Nc3cccnc3)c(=O)c2cc1OC

MAR-TRE-2fd8122f-100
0.198

View
COc1cc2c(cc1OC)C(C)N(C(=O)Nc1cn(C)c(=O)c3ccccc13)CC2

LON-WEI-5e7d1b3e-33
0.198

View
COc1cc2c(cc1OC)C(C)N(C(=O)Nc1cn(C)c(=O)c3ccccc13)CC2

LON-WEI-4d77710c-33
0.198

View
C=C(CCN(C)C)C(=O)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-2
0.198

View
COc1ccc(OC)c([C@H]2CCCN2C(=O)CCl)c1

MAR-TRE-6a44bbf2-82
0.198

View
COc1ccc(C2CC(c3cncn3C)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-13
0.196

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

VLA-UNK-eaa804fd-4
0.196

View
COc1ccc(C[C@]2(C(=O)O)NCCc3cc(O)c(OC)cc32)cc1

MAR-TRE-e86a56b5-27
0.196

View
CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-11
0.195

View
COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1OC

MED-COV-4280ac29-30
0.194

View
COc1ccc(CN2CCN(C(=O)CCl)CC2)cc1F

SAD-SAT-5b1897b2-5
0.194

View
O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O

MAR-TRE-fffca54f-45
0.193

View
Cn1ccn(C(CCCC(=O)O)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-78
0.193

View
COc1ccc(C[C@@](C)(NC(N)=O)C(=O)O)cc1OC

MAR-TRE-e86a56b5-91
0.193

View
COc1ccc(C2CC(C(F)=C(N)N)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-4
0.193

View
COc1ccc(C2CC(C)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-12
0.192

View
COc1ccc(C2CC(C(Cl)=C(N)N)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-6
0.191

View
COc1cc2nnn(CC(=O)NCc3ccn(C)c3)c2cc1OC

ALP-POS-182116e9-1
0.190

View
C=C(CN(C)C)C(=O)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-3
0.190

View
COc1cc(CC2C(=O)OCC2Cc2ccc(OC)c(OC)c2)ccc1O

MAR-TRE-ebcc4ad6-9
0.190

View
COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O

MAR-TRE-fffca54f-31
0.190

View
COc1ccc(C2CC(F)S(N)=NN2C(=O)Cc2ccccn2)cc1OC

JON-UNI-93996c9d-7
0.189

View
COc1ccc(CN2CCC(C(=O)NCCN3CCOCC3)CC2)c(OC)c1

MAR-TRE-fd17a9b8-36
0.189

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

MAR-TRE-e86a56b5-21
0.189

View
COc1ccc(C2CC(c3ccsc3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-3
0.189

View
O=C(O)CCCN1C(=O)/C(=C2\C(=O)N(CC(=O)O)c3ccc(Br)cc32)SC1=S

MAR-TRE-fd17a9b8-26
0.189

View
CCN(Cc1cc(Cl)c(Cl)cc1OC)C(=O)C1CCN(C(C)=O)C1

JUL-TUD-06b2044f-114
0.188

View
O=C(O)CCC(=O)N[C@H]1CCCN(c2cccnc2)C1=O

MAR-TRE-9c797165-66
0.188

View
COc1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)cn1

MAR-TRE-f6f5f473-4
0.187

View
COc1ccc(C2CC(c3cnco3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-11
0.187

View
COc1ccc(C2CC(c3cnc[nH]3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-12
0.187

View
COc1cc2nnn(CC(=O)NC3(CC(N)=O)CCc4cccnc43)c2cc1OC

ALP-POS-182116e9-4
0.186

View
O=C(O)CCCN1C(=O)/C(=C2\C(=O)N(CC(=O)O)c3ccccc32)SC1=S

MAR-TRE-fd17a9b8-30
0.186

View
COc1cc(C[C@@H](N)C(=O)O)ccc1O

MAR-TRE-e86a56b5-52
0.186

View
O=C(O)CCCNC(=O)N[C@H]1CCCN(c2cccnc2)C1=O

MAR-TRE-9c797165-7
0.185

View
CC(C)n1ncc2cc(NC(=O)CCCN3C(=O)CN(C)C3=O)cnc21

MAR-TRE-67513f76-78
0.185

View
CN1CCN(C(=O)CCC(=O)O)c2cccnc21

MAR-TRE-67513f76-39
0.185

View
CN(C)C/C=C/C(=O)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-1
0.184

View
COc1cccc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c1

DAR-DIA-caba39e3-2
0.184

View
O=C1CCC(N2Cc3cc(CNC(=O)c4cncnc4)ccc3C2=O)C(=O)N1

MAR-TRE-a9136c7b-14
0.184

View
COc1cc2c([C@@H](C)CNC(C)=O)c[nH]c2cc1Cl

JOH-MSK-ec639444-1
0.184

View
COc1cc(CN2CCN(C(=O)CCl)CC2)c([N+](=O)[O-])cc1OC

DRR-IMP-38dce17f-8
0.184

View
Nc1ccc(NC(=O)CCCN2C(=O)CNC2=O)cn1

MAR-TRE-7f7bb9f0-45
0.184

View
C=CCn1c(=O)[nH]c(O)c(C2=NN(C)C(c3cc(OC)c(OC)c(OC)c3)C2)c1=O

MAT-POS-b5746674-96
0.183

View
COc1ccc(N(C)C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-1
0.183

View
COc1ccc2c(c1)C1CC2C(c2ccccc2)N1C(=O)CCl

MAK-UNK-bae89c02-1
0.183

View
CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)CC1c1ccccc1

MAT-POS-b5746674-92
0.183

View
COC(=O)C1(CCC(=O)O)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-12
0.182

View
O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1cccc(F)c1

KRI-MAR-d2e3ef86-25
0.181

View
COc1cc(C)c(CN2CCN(C(=O)CCl)CC2)cc1OC

SAD-SAT-65574d3f-10
0.181

View
COc1cc2ncn(CCC(=O)Nc3cccnc3)c(=O)c2cc1OC

MAR-TRE-9c797165-95
0.180

View
COc1cccc(NC(=O)c2cccc(NC(=O)CCC(=O)O)c2)c1

MAR-TRE-fd17a9b8-63
0.180

View
COc1ccc2c(ccn2CCC(=O)NCCC(=O)O)c1

MAR-TRE-fd17a9b8-73
0.180

View
COc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(C)c32)cc1OC

LOR-NOR-30067bb9-7
0.180

View
COc1ccc(CCNC(=O)CN2C(=O)CSc3ncccc32)cc1OC

MAR-TRE-4b834d9a-68
0.179

View
COc1cc(Cl)cc(CC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

MAT-POS-3b92565d-8
0.179

View
COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1OC

MAT-POS-916a2c5a-1
0.179

View
C=CC(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-7
0.179

View
COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2ccc(CCNC(C)=O)cc2c1

DAR-DIA-caba39e3-11
0.179

View
COc1cc(Cl)ccc1N1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)CC1

EDJ-MED-d1cd9639-2
0.179

View
COCCn1cc(C2C(CNC(=O)c3cncnc3)CC(=O)N2C(C)(C)C)cn1

MAR-TRE-c317dd82-20
0.179

View
COc1ccccc1NC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-15
0.178

View
CC[C@@H](CNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1

AAR-UNI-c25c2f1e-75
0.178

View
COc1ccccc1OCCNC(=O)c1cc(=O)ccn1C

PET-UNK-752bebd6-1
0.178

View
COc1cc([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c2ccc(S(N)(=O)=O)cc2c1

DAR-DIA-caba39e3-10
0.178

View
COc1cc(C2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)CCl)ccc1O

MAR-LAB-efb042c5-3
0.178

View

Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 27 Jun 2020 14:00:53 +0000