Molecule Details

MAT-POS-bfefc3ea-1 View Submission
C[C@@H]1CS/C(=N\NC(=O)C(=O)[C@@H](NC(=O)C2CCCCCC2)C2CCOCC2)N1C
Molecular Properties
SMILES:
C[C@@H]1CS/C(=N\NC(=O)C(=O)[C@@H](NC(=O)C2CCCCCC2)C2CCOCC2)N1C
MW: 438.594000000001
Fraction sp3: 0.81
HBA: 6
HBD: 2
Rotatable Bonds: 6
TPSA: 100.1
cLogP: 1.8916
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Mcule: MCULE-8056778295
MolPort: MolPort-047-543-935

alpha_dicarbonyl

diketo group

imine

Oxygen-nitrogen single bond

Singel acyclic N-N bonds

α-Diketones

Ketones

Filter41_12_dicarbonyl

1,2-dicarbonyl not in ring

acyl hydrazine

Ketone

Long aliphatic chain

Oxalyl

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

C[C@@H]1CS/C(=N\NC(=O)C(=O)[C@@H](NC(=O)C2CCCCCC2)C2CCOCC2)N1C

MAT-POS-bfefc3ea-1
1.000

View
C=CC(=O)N[C@H](c1nccn1C)C1CCOCC1

DAV-IMP-59dd6621-13
0.242

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C[C@@H](NC(=O)N1CCCCCO1)[C@@H]1CCOC1

RAF-POL-950dada1-10
0.235

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Cc1nnc(C(NC(=O)c2cncnc2)C2CCOCC2)o1

MAR-TRE-be9ff7d2-35
0.221

View
CC(C)c1nnc(C(NC(=O)c2cncnc2)C2CCOCC2)o1

MAR-TRE-be9ff7d2-12
0.210

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CN1CCC(C(=O)NC2CCCCC2NC(=O)C2CCCCC2)CC1

GIA-UNK-d2defdc3-3
0.207

View
O=C(N/N=C/c1c[nH]cn1)C1CCCCC1

ROD-LAS-d5538ff9-3
0.206

View
CC(C)NC(=O)C1CCN(C(=O)CF)CC1

VIK-SYN-9a3d118a-3
0.202

View
Cc1cc(CN(CNC(=O)C2CCCCC2)C(=O)N/C=C/CC(C)C)no1

ALI-DIA-59c2fdb0-7
0.200

View
Cc1noc(C(NC(=O)c2cncnc2)C2CCOCC2)n1

MAR-TRE-be9ff7d2-29
0.196

View
O=C(NCCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-9
0.194

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CC(C)NC(=O)C1CCN(C(=O)CS(C)(=O)=O)CC1

VIK-SYN-9a3d118a-5
0.191

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CCC/C=C/NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-8
0.190

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)C5CCCCC5)CC4)cc3o2)c(Br)c1

DRA-CSI-7ec17797-17
0.189

View
C[C@H](OCC1CCCCC1)c1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-2
0.189

View
C=CC(=O)N1CCC(C(=O)NC(C)c2cccc(S(N)(=O)=O)c2)CC1

SAD-SAT-1f400d17-4
0.188

View
Nc1ccc(NC(=O)C2CCOCC2)cn1

MAR-TRE-67513f76-75
0.186

View
COc1ncc(NC(=O)[C@@H](N)C2CCOCC2)cc1C(N)=O

MAR-TRE-67513f76-80
0.185

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Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)C1CCCC1

AGN-NEW-9315dc74-4
0.185

View
Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)C1CCCC1

AGN-NEW-95323f67-5
0.185

View
Cn1c(CNC(=O)C2CCN(C(=O)CCl)CC2)nc2c1C(n1os1)CCC2

YOI-UNK-a533afbc-1
0.185

View
Cn1c(CNC(=O)C2CCN(C(=O)CCl)CC2)nc2c1C(n1os1)CCC2

YOI-UNK-12211982-1
0.185

View
CN(C)C(NC(=O)Cc1cncnc1)C1CCC1

MAK-UNK-748f8b7a-3
0.184

View
CN(C)c1ccc(C(CNC(=O)C2CCN(C(=O)CCl)CC2)N(C)C)cc1

SAD-SAT-29425be4-19
0.183

View
CC(C)OCCCc1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-3
0.183

View
Cn1c(=O)c2cc(NC(=O)[C@H](N)C3CCOCC3)cnc2n(C)c1=O

MAR-TRE-9c797165-43
0.183

View
COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1NC(=O)C1CCCCC1

ALP-POS-02c6a514-23
0.182

View
COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1NC(=O)C1CCCCC1

ALP-POS-b0bc6a46-14
0.182

View
Cc1noc2ncc(NC(=O)[C@H](N)C3CCOCC3)cc12

MAR-TRE-67513f76-89
0.182

View
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOCC1)S(=O)(=O)c1ccc2c(c1)CCCC2

ARI-TAT-5792557e-22
0.181

View
CC(C)NC(=O)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-84
0.181

View
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-3
0.181

View
O=C(NC(c1ccccc1)C1CCOCC1)c1cncnc1

MAR-TRE-8190bb11-56
0.181

View
Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C

KEI-TRE-fa9ada3e-10
0.180

View
N[C@@H](C(=O)Nc1ccc(N2CCNC(=O)C2)nc1)C1CCOCC1

MAR-TRE-9c797165-28
0.179

View
O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-6
0.179

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CC(=O)N1CCN(C(=O)CC[C@@H]2CCC[C@H]2C[C@@H]2CCC[C@H]2[C@H](C)C2CCOCC2)CC1

JON-UNI-2a110085-1
0.179

View
N[C@@H](C(=O)Nc1ccc(N2CCOCC2)nc1)C1CCOCC1

MAR-TRE-9c797165-58
0.178

View
N#Cc1ccc(C(N)=O)c(CNC(=O)C2CCOCC2)c1

PHI-UNK-c3ab17cb-1
0.178

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCCCC1)c1cccnc1

NIM-NMI-8bb27a2b-1
0.177

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCCCC1)c1cccnc1

ERI-UCB-fbdd3ea1-5
0.177

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Cn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-1
0.177

View
N[C@@H](C(=O)NCCC(=O)Nc1cccnc1)C1CCOCC1

MAR-TRE-7f7bb9f0-82
0.177

View
Cc1ccncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-16
0.176

View
C[C@H]1c2ccc([S@@](C)(=N)=O)cc2N(C2CCOCC2)CC1(F)F

DAV-AUT-fa25ac7f-4
0.176

View
C[C@H](c1cccc(CN2CCOCC2)c1)N(C)C1CCOCC1

JOH-ILL-da934517-4
0.176

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1cccc(CSC2CCOCC2)c1

ALP-POS-02c6a514-21
0.175

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1cccc(CSC2CCOCC2)c1

ALP-POS-b0bc6a46-13
0.175

View
Cc1c(N)cncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-13
0.175

View
CC(C)NC(=O)Cn1ccc2ccc(N3CCOCC3)nc21

MAR-TRE-3159af1a-17
0.174

View
O=CNc1ccc(C(=O)NC(c2ccccc2)C2CCOCC2)cc1

RED-RED-10c9212c-47
0.174

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)c(CC2CCCCC2)c1

MIC-UNK-96659df2-5
0.174

View
Cc1nnc(CNC(=O)C2CCOc3ccc(Cl)cc32)n1C1CC1

LON-WEI-0a73fcb8-4
0.174

View
N#CNC(=O)N(c1ccccc1)C(C(=O)NCC(c1cccnc1)C1CCOCC1)c1cccnc1

PRA-FNM-00b4ace8-1
0.173

View
CC(C)(C)NC(=O)C1CCCCN1CC(O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1

ARI-TAT-5792557e-26
0.173

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCCCCC1

BRU-THA-92256091-13
0.173

View
CC(C)COc1ccc(C(C)NC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-28
0.173

View
O=C(NCc1cccc(NC(=O)C2CCCCC2)c1)NC1CCCCC1

AAR-UNI-c25c2f1e-3
0.173

View
COCc1nc2c(NC(=O)C3CCCCC3)cccn2n1

MAR-TRE-04c86cea-82
0.173

View
CCc1cnc2[nH]cc(CCNC(=O)C3CCOCC3)c2c1

ROM-UNK-ef52a3c9-3
0.172

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCOCC1)c1cccnc1

LON-WEI-adc59df6-39
0.172

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCCCCC1

ALP-POS-ced8ea4d-22
0.172

View
CC(C)(C)c1ccc(N(C(=O)c2ccnc(N3CCOCC3)n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-19
0.171

View
O=C(CCl)N1CC2CC1CN2C(c1ccccc1)C1CCOCC1

MAK-UNK-5d2caa6f-5
0.171

View
C[C@H]1CO[C@H](CO)CN1Cc1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-1
0.171

View
O=C(NCCCNC(=O)C1CCCCC1)c1ccc2c(c1)CCCC2

AAR-UNI-c25c2f1e-95
0.171

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CC(C)CC(=O)Nc1ccc(N2CCC(C(=O)NC3CCCCC3)CC2)nc1

MAR-TRE-f6f5f473-76
0.171

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CC(C)n1c(NC(=O)C2CCOc3ccccc32)nc2ccccc21

NAU-LAT-8502cac5-1
0.171

View
N#C[C@@H](N)C1CCOCC1

MAK-UNK-be3f299e-3
0.171

View
O=C(CC(=O)N1CCOCC1)NC1CCCCC1

GIA-UNK-3f36037a-1
0.170

View
O=C(c1ccccc1)N1CCN(C(=O)C2CCOCC2)CC1

GIA-UNK-eaadd1d4-1
0.170

View
C[C@H](C(=O)Nc1cccnc1)C1CCCCC1

MED-UNK-e6e8ef8a-1
0.170

View
O=C(CCl)N1CCN(C(c2ccccc2)C2CCOCC2)CC1

GIA-UNK-20b63697-2
0.170

View
Cc1nnc(C(NC(=O)c2cncnc2)C2CCCOC2)o1

MAR-TRE-799db12b-62
0.170

View
NC(=O)c1ccc(CC2C=NC=N2)cc1CNC(=O)C1CCOCC1

PHI-UNK-c3ab17cb-2
0.169

View
CC(C)n1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-2
0.169

View
CC(C)NC(=O)OCC1CCCCN1C(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-73
0.169

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCCOC1

ALP-POS-e980f4ea-14
0.169

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCOC1

BRU-THA-92256091-1
0.169

View
C1CCCN(C2CCOCC2)CC1

JOH-IMS-0f19a540-4
0.169

View
C1CCCN(C2CCOCC2)CC1

JOH-IMS-7e73aedd-10
0.169

View
CN(C)[C@H](C(=O)c1ccc2c(c1)OCO2)C1CCC1

JOH-IMS-0f19a540-7
0.168

View
O=C(Nc1ccc(NC(=O)[C@@H]2COCCN2)cn1)C1CC1

MAR-TRE-4b834d9a-100
0.168

View
CC(C)(C)c1ccc(CNC(=O)C2CCN(C(=O)CCl)CC2)s1

SAD-SAT-29425be4-14
0.168

View
CCC(C#N)C(=O)N1C[C@@H](F)C[C@H]1CNC(=O)CC(C)C1CCCO1

UNK-CYC-68f84b31-89
0.168

View
CCO/C=C/NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-6
0.168

View
C=CCN[C@H]1C[C@@H]1NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-5
0.168

View
NC(=O)NCCC1=CNC2C(CCN3CCCOCC3)=CC(F)=CC12

ORN-MSD-f9d8c68a-1
0.168

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCCCCC1

ALP-POS-e980f4ea-22
0.168

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCCOC1

BRU-THA-92256091-10
0.168

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCCOC1

ALP-POS-ced8ea4d-14
0.167

View
CC1C(O)CCCN1C(c1ccccc1)c1cc(CN(C)C(=O)NC2CC2)no1

IFT-SAT-023cfffe-4
0.167

View
CN1CC(CNC(=O)C2CCOc3cc(F)c(Cl)cc32)C1

JUL-TUD-06b2044f-66
0.167

View
O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCCC1

DRA-CSI-3ab97369-15
0.167

View
O=C(Nc1nnc(-c2ccc(Br)s2)s1)C1CCCC1

DRA-CSI-13f611db-3
0.167

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cnc(N3CCOCC3)nc2)cc1

ALP-POS-d0876c20-12
0.165

View
CCCN/C=C/NC(=O)N(CNC(=O)C1CCCCC1)Cc1cc(C)on1

ALI-DIA-59c2fdb0-9
0.165

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

MAR-TRE-fd17a9b8-36
0.165

View
O=C(Nc1nncn1C1COC1)[C@@H]1CCOc2ccccc21

ANT-OPE-66a89c65-2
0.165

View
O=C(CCNCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-10
0.165

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Discussion:

Contributor: Matthew Robinson, PostEra Inc. - Wed, 22 Apr 2020 06:18:24 +0000