Molecule Details

MAR-TRE-e86a56b5-26 View Submission
COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)Nc3nccs3)C(=O)[C@@H]1C2
Molecular Properties
SMILES:
COc1cc2c(cc1OC)CN1C(=O)N(CCC(=O)Nc3nccs3)C(=O)[C@@H]1C2
MW: 416.12
Fraction sp3: 0.37
HBA: 7
HBD: 1
Rotatable Bonds: 6
TPSA: 101.07
cLogP: 1.88
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1943200297
MolPort: MolPort-005-923-763

hydantoin

aminothiazole

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

MAR-TRE-e86a56b5-13
0.831

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

MAR-TRE-e86a56b5-33
0.611

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

MAR-TRE-e86a56b5-17
0.609

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

MAR-TRE-e86a56b5-43
0.600

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

MAR-TRE-e86a56b5-89
0.576

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

MAR-TRE-e86a56b5-10
0.556

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

MAR-TRE-e86a56b5-59
0.545

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

MAR-TRE-e86a56b5-14
0.538

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

MAR-TRE-e86a56b5-8
0.515

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

MAR-TRE-e86a56b5-48
0.511

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

MAR-TRE-e86a56b5-12
0.475

View
O=C1CN(C(=O)CCC(=O)Nc2nccs2)CCN1

MAR-TRE-fd17a9b8-84
0.337

View
Cn1c(SCC(=O)Nc2nccs2)nnc1C(O)c1ccccc1

MAR-TRE-fd17a9b8-43
0.284

View
Cc1cc(C)c(C#N)c(SCC(=O)Nc2nccs2)n1

MAR-TRE-a3327163-29
0.284

View
CN(CCC#N)CC(=O)Nc1nccs1

MAR-TRE-6c5ef77a-61
0.284

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

MAR-TRE-e86a56b5-38
0.280

View
CC(=O)c1cc(C#N)c(SCC(=O)Nc2nccs2)nc1C

MAR-TRE-6c5ef77a-68
0.278

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

MAR-TRE-e86a56b5-29
0.265

View
N#Cc1cc2c(nc1SCC(=O)Nc1nccs1)CCCCC2

MAR-TRE-1c920f6f-58
0.261

View
O=C(CCCC(=O)N1CCC(c2noc3ccc(F)cc23)CC1)Nc1nccs1

MAR-TRE-fd17a9b8-48
0.258

View
N#Cc1cnc(SCC(=O)Nc2nccs2)nc1N

MAR-TRE-6c5ef77a-22
0.257

View
O=C(CC1(CC(=O)Nc2nccs2)CCCCC1)Nc1cccnc1

MAR-TRE-2fd8122f-32
0.248

View
N#Cc1cccnc1SCC(=O)Nc1nccs1

MAR-TRE-a3327163-15
0.248

View
N#Cc1ccc(-c2cccs2)nc1SCC(=O)Nc1nccs1

MAR-TRE-0fda4e82-63
0.243

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

MAR-TRE-9c797165-95
0.239

View
O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cnc2ccccc2c1

MAR-TRE-f6f5f473-67
0.239

View
COc1ccccc1C(CNC(=O)Cn1nnc2ccccc21)NC(=O)CNc1nccs1

AAR-POS-8a4e0f60-5
0.237

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

MAR-TRE-2fd8122f-100
0.235

View
COc1ccc(NC(=O)CCN2C(=O)c3ccncc3C2=O)cn1

MAR-TRE-67513f76-48
0.234

View
O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccnc1NC1CCCC1

MAR-TRE-04c86cea-68
0.226

View
CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-c761fc18-8
0.226

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

MAR-TRE-67513f76-78
0.224

View
CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CNc1nccs1

MAT-POS-b5746674-67
0.223

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

ALP-POS-182116e9-4
0.222

View
COc1cc2c(NC(=O)[C@]3(OC)CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-22
0.221

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

MAR-TRE-e86a56b5-2
0.218

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

MAR-TRE-4b834d9a-68
0.216

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

MAR-TRE-7f7bb9f0-45
0.215

View
COc1ccc(OC)c(NC(=O)CN2C(=O)CSc3ncccc32)c1

MAR-TRE-7f7bb9f0-88
0.215

View
COc1ccc(CC(=O)Oc2csc(CCl)n2)cc1OC

MAR-TRE-36bf7dba-44
0.213

View
COc1cc2cncc(NC(=O)[C@]3(OC)CS(=O)(=O)Cc4ccc(Cl)cc43)c2cn1

PET-UNK-b566c0b0-4
0.213

View
COc1ccc(Cl)cc1CC(=O)Nc1cn(C)c(=O)c2ccccc12

MAT-POS-3b92565d-7
0.212

View
O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccnc1NC1CCCCC1

MAR-TRE-f6f5f473-35
0.212

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

MAR-TRE-2fd8122f-74
0.211

View
CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

PET-UNK-c761fc18-6
0.211

View
COc1ccc(C2CN=C(c3cccs3)N2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-14
0.211

View
O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccnc1

MAR-TRE-b77b7921-78
0.210

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

MAR-TRE-4b834d9a-58
0.210

View
CC(Sc1ncccc1C#N)C(=O)Nc1nccs1

MAR-TRE-6c5ef77a-40
0.209

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

MAT-POS-916a2c5a-1
0.209

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

JOH-MR_-42fa5481-7
0.209

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

MAT-POS-3b92565d-8
0.209

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

ALP-POS-182116e9-1
0.209

View
CO[C@@]1(C(=O)Nc2cncc3cnccc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b566c0b0-5
0.208

View
COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-f9b7ae87-8
0.208

View
COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-28
0.208

View
Nc1ccc(NC(=O)CCN2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cn1

MAR-TRE-7f7bb9f0-14
0.207

View
COc1ccc(NC(=O)CCN2CCN(CC(=O)N(C)C)CC2)cn1

MAR-TRE-67513f76-24
0.207

View
O=C(CCN1C(=O)C2C3CCC(O3)C2C1=O)Nc1cccnc1

MAR-TRE-2fd8122f-72
0.207

View
CO[C@@]1(C(=O)Nc2cnc(C)c3c2CCN(C)C3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-7
0.206

View
COc1cc(C2CC(c3cccs3)=NN2C(=O)CCl)ccc1OC(F)F

TAT-ENA-80bfd3e5-9
0.205

View
COc1cc(C2CC(c3cccs3)=NN2C(=O)CCl)ccc1OC(F)F

NIM-UNI-13494739-4
0.205

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

LON-WEI-5e7d1b3e-33
0.205

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

LON-WEI-4d77710c-33
0.205

View
COc1cc2nnn(CC(=O)NC(C(=O)N3CCCC3)c3ccccn3)c2cc1OC

ALP-POS-182116e9-2
0.205

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

MAR-TRE-e86a56b5-87
0.204

View
Cn1ccn(C(Cc2nccs2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-48
0.204

View
Nc1ccc(NC(=O)CCN2C(=O)CCC2=O)cn1

MAR-TRE-67513f76-99
0.204

View
Cc1nnc(C2Cc3ccccc3CN2C(=O)CCl)o1

NAU-LAT-64f4b287-5
0.204

View
Cn1ccnc1SCC(=O)Nc1sccc1C#N

MAR-TRE-a3327163-61
0.204

View
COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(C)=O)cc1OC

NIM-UNI-13494739-3
0.203

View
COc1cccc(CNC(=O)CN2C(=O)CSc3ncccc32)c1

MAR-TRE-4b834d9a-94
0.203

View
COc1cc2nnc(CC(=O)NC3(CC(N)=O)CCc4cccnc43)n2cc1OC

ALP-POS-c0ee8219-8
0.203

View
CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-c761fc18-4
0.203

View
CC(C)CC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C(=O)Nc1nccs1

UNK-CYC-68f84b31-10
0.203

View
COc1cc2c(NC(=O)[C@]3(OC)CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)cncc2cc1Cl

PET-UNK-b38839dc-23
0.203

View
COc1ccc(CCC(=O)Nc2ccc(N)nc2)cc1OC

MAR-TRE-74c6519b-46
0.202

View
COc1ccc(Cl)cc1NC(=O)CSc1nc(N)cc(O)n1

MAR-TRE-f5c2d31c-94
0.202

View
CC1=CC=C(C(=O)N[C@H](CN2N=CC(O)C2=O)c2cc(O)on2)C1

JAR-IMP-dd656357-1
0.202

View
COc1cc(CC(=O)Nc2cnccc2C)cc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-5
0.202

View
CO[C@@]1(C(=O)Nc2cncc3cnccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

PET-UNK-f4e47ebd-24
0.202

View
COc1ccc(C2CC(c3cccs3)=NN2C(=O)COC(=O)c2ccccc2O)cc1OC

MAR-LAB-ff9967db-37
0.202

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-15
0.201

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-7
0.201

View
COc1cc(C2CC(c3cccs3)=NN2C(=O)COC(C)=O)ccc1OC(F)F

NIM-UNI-13494739-1
0.200

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

MAT-POS-3b92565d-9
0.200

View
Cc1nc2cc(NC(=O)Cn3cnc4c(cnn4C)c3=O)ccc2o1

WIL-UNI-2a57d06c-3
0.200

View
CN1CCN(CCC(=O)Nc2cccnc2CNC(=O)NCC2CC2)CC1

SIM-DEM-2843056b-7
0.200

View
COc1cccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-4b834d9a-3
0.200

View
CN1CCN2C(=O)Cc3c(CCc4cc(NC(=O)CCl)cc(C(=O)N5CCSCC5)c4)[nH]c4nccc(c34)CCCC2C1

ASH-UNK-7e8c50a4-1
0.199

View
COc1cc2c(NC(=O)[C@]3(OC)CN(S(=O)(=O)N(C)C)Cc4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-25
0.199

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCCN2CCOC[C@H]2C)c1

CHO-MSK-6e55470f-1
0.198

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCCN2CCOCC2C)c1

MAT-POS-500ca5bf-1
0.198

View
COc1ccc(NC(=O)CCc2ccc3c(c2)CN(C(=O)NC(C)C)CCO3)cn1

MAR-TRE-3e4e6814-9
0.198

View
CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CCNc2ccc(Cl)cc21

PET-UNK-c761fc18-7
0.198

View
Cc1ncc2ccccc2c1NC(=O)Cc1cc(Cl)cc(OC2CC(=O)N2)c1

RAL-THA-065e0743-2
0.198

View
COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)NC(C)(C)C)c2=O)cc1OC

MAR-TRE-d0525fbf-24
0.198

View
Cc1ccc(CNc2ncccc2NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1

MAR-TRE-f6f5f473-27
0.198

View
COc1ccc(CCC(=O)Nc2ccc(-n3cc(Br)cn3)nc2)cc1OC

MAR-TRE-74c6519b-67
0.198

View
COc1ccc(CCC(=O)Nc2ccc(-n3cc(Cl)cn3)nc2)cc1OC

MAR-TRE-74c6519b-82
0.198

View

Discussion:

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