Molecule Details

MAT-POS-b5746674-83 View Submission
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)C1c1ccc(SC)cc1
Molecular Properties
SMILES:
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)C1c1ccc(SC)cc1
MW: 426.16
Fraction sp3: 0.43
HBA: 6
HBD: 1
Rotatable Bonds: 3
TPSA: 75.71
cLogP: 3.01
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-4154105388
MolPort: MolPort-002-748-393

Ketones

Ketone

Ester

Dye 11

COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)C1c1ccc(F)cc1

MAT-POS-b5746674-80
0.823

View
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)C1c1cccc(O)c1

MAT-POS-b5746674-81
0.447

View
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)C1c1cccc(Cl)c1

MAT-POS-b5746674-82
0.442

View
CC1=C(C(=O)Nc2cccnc2)C(c2cccnc2)C2=C(CC(C)(C)CC2=O)N1

KEI-TRE-d5e2018a-8
0.231

View
CSc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1

RED-RED-10c9212c-46
0.218

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CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1ccc(F)cc1

MAT-POS-b5746674-79
0.205

View
COCCN1C(=O)CC(CNC(=O)c2cncnc2)C1c1cnn(C)c1

MAR-TRE-e82e6c98-49
0.200

View
O=C1CN(c2ccc(CNC(=O)c3cncnc3)cc2F)CCN1

MAR-TRE-a9136c7b-31
0.195

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COCCN1C(=O)CC(CNC(=O)c2cncnc2)C1c1cnn(C)c1C

MAR-TRE-e82e6c98-84
0.195

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CC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2c(F)cc(F)cc21

RAL-THA-176e263b-3
0.194

View
CCN1C(=O)CC(NC(=O)c2cncnc2)C1c1cccnc1

MAR-TRE-a9136c7b-86
0.191

View
COC(=O)C1CCC(=O)N1c1cncnc1

MAR-TRE-85681e92-58
0.190

View
CSc1ccc(CNC(=O)Cn2c(=O)n(C3CCCCC3)c3ncccc32)cc1

MAR-TRE-f6f5f473-62
0.189

View
CCC1(C(=O)Nc2cncc3ccccc23)CNC(=O)c2c(F)cc(F)cc21

RAL-THA-176e263b-2
0.189

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

MAR-TRE-c317dd82-20
0.189

View
COC(=O)C(c1ccccc1Cl)N1CCC(SC(C)=O)/C(=C\C(=O)O)C1

JOH-UNI-a5c0a47e-4
0.186

View
C=CC(=O)N(c1ccc(SC)cc1)C(C(=O)Nc1ccc(OC)cc1C)c1cccnc1

LON-WEI-b8d98729-40
0.186

View
CCO[C@@H](NC(=O)N1C(=O)C2(O[C@@H]3C=CC=C[C@H]3O2)C2=CCC(CC)=C21)C(=O)c1n[nH][nH]1

JAR-IMP-b007c7c2-10
0.186

View
CCc1nc(SCc2cccc(C(=O)OC)c2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-10
0.185

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CSc1ccc(C2(NC(=O)c3cncnc3)CCOC2)cc1

MAR-TRE-92684b97-19
0.183

View
CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1ccnn1C

MAR-TRE-c317dd82-60
0.183

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CCOC(=O)CN1CCN(Cc2cc(=O)oc3ccc(CC)cc23)CC1

MAT-POS-b5746674-114
0.183

View
CC1=C(C(=O)Nc2cccnc2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1

KEI-TRE-d5e2018a-12
0.183

View
COc1c(SC)cccc1/C(F)=C/C1CCN(C(C)=O)CC1

JON-UNI-bb9dc649-3
0.182

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CC1(C)CC(=O)c2cc(C#N)c(SCC(N)=O)nc2C1

MAR-TRE-14ce9fd6-15
0.182

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COc1ccccc1CNC(=O)Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21

MAR-TRE-b77b7921-19
0.182

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CNC(=O)C1(N2C[C@]3(NCCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

PET-UNK-14142a25-7
0.182

View
CNC(=O)C1(N2CC3(NCCN(c4cncc5ccccc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

PET-UNK-14142a25-16
0.182

View
COC(=O)c1c(CNC(=O)c2cncnc2)nn2c1CCCC2

MAR-TRE-799db12b-98
0.181

View
COc1ccc(F)c2[nH]c(C(=O)N3CCNC(=O)CC3)cc12

MEL-NAT-8c3652c8-3
0.181

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O=C1CN(S(=O)(=O)c2cccc(CNC(=O)c3cncnc3)c2)CCN1

MAR-TRE-799db12b-9
0.180

View
COC(=O)N1CC(N2CCC(c3ccc(Cl)c(Cl)c3)C2=O)C1

JUL-TUD-06b2044f-48
0.180

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CC(=O)Sc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-11
0.179

View
COc1cccc(CNC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1

MAR-TRE-b77b7921-10
0.179

View
CC(C)[C@@H](N)C(=O)Nc1ccc(N2CCNC(=O)C2)nc1

MAR-TRE-67513f76-64
0.179

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CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1ccccc1

MAR-TRE-8190bb11-46
0.179

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O=C(NCc1ccc(CN2CCOCC2)o1)c1cncnc1

MAR-TRE-c317dd82-81
0.179

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COC(=O)C1c2ccccc2CC1NC(=O)c1cncnc1

MAR-TRE-92684b97-28
0.179

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O=C(Nc1ccc(N2CCNC2=O)cc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-4
0.179

View
O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)Nc1cccc(F)c1

MAR-TRE-74c6519b-64
0.178

View
O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-b77b7921-7
0.178

View
CC(=O)Nc1cccc(N2CCNC2=O)c1

MAK-UNK-c8c8f7e2-14
0.178

View
CC(=O)Nc1cccc(N2CCNC2=O)c1

MAK-UNK-7a704a63-2
0.178

View
CSc1cccc(/C(Cl)=C/C2CCN(C(C)=O)CC2)c1SC

JON-UNI-bb9dc649-19
0.178

View
CSc1cccc(/C(F)=C/C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-14
0.178

View
CSc1cccc(/C(F)=C(/C)C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-15
0.178

View
CCOC(=O)C1(NC(=O)c2cncnc2)Cc2ccccc2C1

MAR-TRE-92684b97-76
0.178

View
CNC(=O)C1(N2CC3(CCN(c4cncc5ccc(F)cc45)C3=O)c3cc(Cl)ccc3C2=O)CC1

EDJ-MED-b6c6ee2b-7
0.177

View
CSc1ccc(CCNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)cc1

MAR-TRE-f6f5f473-24
0.176

View
CN1C(=O)CC(NC(=O)c2cncnc2)C1c1ccc(Cl)c(F)c1

MAR-TRE-a9136c7b-63
0.176

View
CNC(=O)CN1Cc2c(F)cc(F)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1

VLA-UNK-5d8210f0-3
0.176

View
O=C(Nc1ccc(N2CCNC2=O)cc1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-17
0.176

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

MAR-TRE-e86a56b5-17
0.176

View
CSc1cccc(/C(F)=C/C2CCN(C(C)=O)CC2)c1SC

JON-UNI-bb9dc649-2
0.176

View
CCc1cccc(NC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1

MAR-TRE-f6f5f473-44
0.176

View
CCNCC1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-93
0.175

View
COCC1(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)CCNCC1

MAR-TRE-67513f76-12
0.175

View
O=C(C1CN(c2ccccc2)C(=O)N(c2cccnc2)C1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

KEN-MCD-4729dc98-1
0.175

View
COC(=O)c1ccc(CNC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)o1

MAR-TRE-fd17a9b8-88
0.175

View
CC(C)(C)OC(=O)N[C@@H]1C[C@H]1NC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-71
0.175

View
CC(=O)CC1CCN(c2cccnc2)C(=O)N1c1cccnc1

EMI-TUK-b780fc43-1
0.174

View
CC(=O)CC1CCN(c2cccnc2)C(=O)N1c1cccnc1

EMI-TUK-6c6b371f-1
0.174

View
O=C(NCc1ccc(CN2CCNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-26
0.174

View
Nc1ccc(F)cc1CC(=O)N[C@@H]1CCCNC1

JOH-IMS-0780e8d1-4
0.174

View
O=C1CC(C(=O)NCCCn2cnc3ccccc32)c2ccc(F)cc2N1

TAT-ENA-80bfd3e5-12
0.174

View
COc1cccc(NC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1

MAR-TRE-74c6519b-88
0.174

View
Cn1cc(C2C(CNC(=O)c3cncnc3)CC(=O)N2C(C)(C)C)cn1

MAR-TRE-be9ff7d2-77
0.174

View
C=C(C)C(=O)OCCN1CCN(c2c[nH]nc2CCl)C1=O

MAR-TRE-423310b6-90
0.174

View
COC(=O)c1ccc(Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)o1

KOV-VNK-5e1a909f-17
0.174

View
CCN1C(=O)COC(CNC(=O)c2cncnc2)C1c1ccnn1C

MAR-TRE-be9ff7d2-24
0.174

View
CS(=O)(=O)NCC1CCC(C(N)=O)C1c1ccccc1

SCO-VAN-260d9628-2
0.173

View
C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1ccc(N)nc1)CS2

MAR-TRE-67513f76-31
0.172

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

MAR-TRE-be9ff7d2-95
0.172

View
O=C(NCc1coc2ccc(F)cc12)c1cncnc1

MAR-TRE-e82e6c98-91
0.171

View
CC(C)(C)NC(=O)CN1CCC(CNC(=O)c2cncnc2)CC1

MAR-TRE-c317dd82-6
0.171

View
Cn1nccc1C(NC(=O)c1cncnc1)C(=O)OC(C)(C)C

MAR-TRE-be9ff7d2-97
0.171

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CC(NC(=O)c1cncnc1)c1cccc(N2CCNC2=O)c1

MAR-TRE-799db12b-36
0.171

View
CN1C(=O)CC(NC(=O)c2cncnc2)C1c1ccc(F)c(F)c1

MAR-TRE-a9136c7b-2
0.171

View
COc1ccc([C@H]2[C@@H](C(N)=O)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1OC

MAR-TRE-e86a56b5-7
0.171

View
C=CC(=O)NC1CN(c2cc(C)cc(F)c2)C(=O)N(c2cnccc2C)C1

AGN-NEW-63f62ae9-2
0.171

View
CC1(C)C[C@H](NC(=O)c2ccc(=O)n(-c3ccccc3)n2)c2ccc(F)cc2O1

MEL-NAT-8c3652c8-4
0.171

View
Cc1noc(C)c1Cc1ccc(C(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)o1

MAT-POS-b5746674-11
0.170

View
O=C(CC1CN(c2ccccc2)C(=O)N1c1cccnc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

ZAC-MCD-b48cf8fd-1
0.170

View
COC(=O)c1c(N)c(C#N)cn1C

MAR-TRE-6c5ef77a-73
0.170

View
COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.170

View
O=C(c1ccc(-c2cncnc2)o1)N1CCOCC1

MAR-TRE-dab8f6ea-29
0.170

View
O=C1CC(c2ccc(NC(=O)c3cncnc3)cc2)CC(=O)N1

MAR-TRE-9d18ae8c-15
0.170

View
COc1ccc(C(N)=O)cc1S(=O)(=O)NC(=O)c1cccc(F)c1

WIL-UNI-1faa9b10-44
0.170

View
CCn1ccnc1C1NC(=O)CCC1NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-75
0.169

View
COCCN(C)CCN1CC(NC(=O)c2cncnc2)CC1=O

MAR-TRE-e82e6c98-96
0.169

View
COC1COCC1n1cc(CNC(=O)c2cncnc2)nn1

MAR-TRE-c317dd82-11
0.169

View
O=C1CN(C(=O)NCc2ccc(Cl)cc2CN2CCN(C(=O)CCl)CC2)CCN1

STU-CHA-5350f95a-1
0.169

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

MAR-TRE-6c5ef77a-82
0.169

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2C(NC(=O)C2CC(=O)c3ccccc32)C1

NAU-LAT-28398581-5
0.169

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

MAR-TRE-e86a56b5-33
0.169

View
CNC(=O)CN1CC2(CCN(c3cncc4ccccc34)C2=O)c2cc(F)cc(F)c2C1=O

VLA-UNK-8e615992-3
0.169

View
COC(=O)c1ccc(Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)o1

KOV-VNK-5e1a909f-16
0.169

View
COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)C[C@H]1c1cccc(F)c1

DAR-DIA-1a77c53a-15
0.169

View
CNC(=O)CN1C[C@]2(NCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-14142a25-6
0.169

View
CNC(=O)CN1CC2(NCCN(c3cncc4ccccc34)C2=O)c2cc(Cl)ccc2C1=O

PET-UNK-14142a25-15
0.169

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Discussion:

Contributor: Matt Robinson, PostEra - Wed, 22 Jul 2020 02:28:58 +0000