Molecule Details

JAR-IMP-dd656357-9 View Submission
NC(=O)CC[C@@H](CN1N=CC(O)C1=O)NC(=O)C1=CC=CC1
Molecular Properties
SMILES:
NC(=O)CC[C@@H](CN1N=CC(O)C1=O)NC(=O)C1=CC=CC1
MW: 306.13
Fraction sp3: 0.43
HBA: 5
HBD: 3
Rotatable Bonds: 7
TPSA: 125.09
cLogP: -1.19
Covalent Warhead: ✗
Covalent Fragment: ✗

Activated double bonds (2)

Long aliphatic chain

vinyl michael acceptor1

O=C(N[C@@H](CCC(F)F)CN1N=CC(O)C1=O)C1=CC=CSC1

JAR-IMP-dd656357-7
0.538

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O=C(N[C@H](CN1N=CC(O)C1=O)C1=CNOC1)C1=CC=C(Cl)C1

JAR-IMP-dd656357-6
0.385

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

JAR-IMP-dd656357-1
0.380

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CC1=CC=C(C(=O)N[C@H](CN2N=CC(O)C2=O)c2ccoc2)C1

JAR-IMP-dd656357-8
0.378

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O=C(N[C@H](CN1N=CC(O)C1=O)C1=CNOC1)C1=CCC(Cl)=C1

JAR-IMP-dd656357-3
0.348

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O=C(N[C@H](CN1N=CC(O)C1=O)c1cc(O)on1)c1ccccc1

JAR-IMP-dd656357-4
0.323

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Cc1ccc(C(=O)O[C@H](CN2N=CC(O)C2=O)C2=CNOC2)s1

JAR-IMP-dd656357-5
0.316

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NC(=O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-39
0.247

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O=C(NCc1nnc2n1CC(C(=O)O)C2)c1cncnc1

MAR-TRE-e82e6c98-8
0.234

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O=C(O)CCC(CN1CCOCC1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-52
0.234

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CCCC1c2ccc(C)n2CCN1C(=O)NCC1CCC(C(=O)OCC)CC1

MAT-POS-b5746674-10
0.223

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C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O

SHA-THE-408e7524-3
0.211

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O=C(O)CCC(CC(=O)O)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-46
0.209

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O=C(c1ccnc2[nH]cnc12)N1CCC[C@@H](F)C1

RAF-POL-950dada1-23
0.206

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NC(=O)CN1C[C@H](O)CC1=O

MAR-TRE-fffca54f-94
0.203

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O=C1CC(=O)CC([C@@H](NC(=O)c2cccs2)c2ccc(F)cc2)C1

DEM-REL-172c3d60-2
0.200

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CCC(NC(=O)c1cnc(C2CC2)[nH]c1=O)c1ccc(C)cn1

MAR-TRE-c8530538-49
0.200

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CC1CCCN(C(=O)C(NC(=O)c2cncnc2)c2cnn(C)c2)C1

MAR-TRE-66ac689e-60
0.196

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CC1Cc2nnc(CNC(=O)c3cncnc3)n2CC(C)O1

MAR-TRE-c317dd82-83
0.196

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CC(C)CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-5
0.196

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Cn1cncc1CNC(=O)N1CCC[C@@H](F)C1

RAF-POL-950dada1-5
0.196

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COCC(=O)N1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-e82e6c98-65
0.194

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CC(=O)CC(C(=O)CCC1CC(F)C(=O)N1)c1c[nH]c2ncncc12

LEO-EVO-0d2ed6fc-2
0.193

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CC1CCCC(NCS(N)(=O)=O)N1CC/C(F)=C/CO

JON-UIO-f971c856-8
0.191

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NC(NC(=O)Cc1cncnc1)C1CC1

MAK-UNK-748f8b7a-16
0.190

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NC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-73
0.190

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Cc1c(C2C(CNC(=O)c3cncnc3)CC(=O)N2C)cnn1C

MAR-TRE-e82e6c98-82
0.188

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O=C(NO)c1cnc(N2CC3C(C2)C3NCc2ccc3cc(F)ccc3n2)nc1

MAR-TRE-3724962b-30
0.188

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CCCNC(=O)N1CCCCC1c1nnc(C2CC2)[nH]1

MAT-POS-ea426761-48
0.188

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Cc1ccc(S(=O)(=O)NCC(=O)N2CCC(NS(N)(=O)=O)CC2)cc1

JAR-KUA-41bd5a3d-9
0.188

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CCOC(=O)C(CC)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-96
0.187

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CC(=O)NC(CCC(=O)NC(=O)c1cncnc1)C(=O)O

MAR-TRE-e82e6c98-72
0.187

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COC(=O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-56
0.187

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

MAR-TRE-c317dd82-60
0.186

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Cc1n[nH]c(CN2CCC(NC(=O)c3cncnc3)C2=O)n1

MAR-TRE-be9ff7d2-53
0.186

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NC(=O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-76
0.186

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CC(NC(=O)c1conc1CCl)C(N)=O

MAR-TRE-a78003aa-34
0.186

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

MAR-TRE-e86a56b5-26
0.186

View
Cn1ccn2ncc(CNC(=O)c3cncnc3)c2c1=O

MAR-TRE-e82e6c98-60
0.186

View
Cc1nnc(C2CC[C@H](C(N)=O)C3CC=C(F)CN23)s1

SAD-SAT-cefd50cc-3
0.186

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CN1CC(NC(=O)c2cncnc2)C(c2cn(C)cn2)C1

MAR-TRE-e82e6c98-28
0.186

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O=C(CN1CC(O)CC1=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-25
0.185

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NC(=O)CC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-9
0.184

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O=C(NCC1CCn2ncc(C(=O)O)c2C1)c1cncnc1

MAR-TRE-be9ff7d2-14
0.184

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COC(=O)CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-7
0.184

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Cn1cccc1C(CC(N)=O)NC(=O)Cn1nnc2c1CCNC2

ALP-POS-c0ee8219-15
0.183

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COc1ccccc1OCC(CN1CCOCC1)NC(=O)c1cc(=O)[nH]c2ccccc12

DAR-DIA-8e329c92-8
0.183

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O=C(NC(C(=O)O)C1=CCC2CC2C1)c1cncnc1

MAR-TRE-9d18ae8c-88
0.183

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CCOC(=O)C(CCSC)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-21
0.183

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CCn1ccnc1C1NC(=O)CCC1NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-75
0.183

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O=C(NCC1CN(c2ncnc3[nH]cnc23)CCO1)c1cncnc1

MAR-TRE-c317dd82-29
0.182

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CN1CCn2c(CNC(=O)c3cncnc3)nnc2C1=O

MAR-TRE-be9ff7d2-92
0.182

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CN1C(=O)CC(CNC(=O)NC(=O)c2cncnc2)C1C1CCCNC1

MAR-TRE-a9136c7b-72
0.182

View
NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1

TIM-UNK-bcd886f8-1
0.182

View
Cc1cn2cc(NC(=O)CC[C@H]3CCNC3)ccc2n1

MAR-TRE-3e4e6814-88
0.182

View
O=C(O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-24
0.182

View
NS(=O)(=O)CCNC(=O)c1cscc1CN1CCC(O)CC1

MAK-UNK-1cb0e944-12
0.182

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Cc1cnc(C(=O)N[C@@H](CC2CCC2)C(=O)C(N)=O)cc1C(=O)[C@@H](NC(=O)C(C)(C)C)C(C)(C)C

MAL-TAK-9a9c9ad0-1
0.182

View
CCOC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-88
0.182

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

MAR-TRE-8190bb11-46
0.182

View
CCN1CCOC(CNC(=O)c2cncnc2)C1c1cncn1C

MAR-TRE-e82e6c98-3
0.181

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Cc1ccncc1NC(=O)C(CN1CCC(O)CC1)c1ccccc1

SAM-UNK-2684b532-10
0.181

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CC(C)CC(NC(=O)c1cnn2c1CCCC2)c1ncnn1C

MAT-POS-ea426761-30
0.181

View
Cc1ccncc1N1C(=O)CCN(CCC(N)=O)C1=O

KIM-UNI-60f168f5-6
0.181

View
Cc1cnc2cc(C(=O)N[C@@H](C)C(N)=O)ccn12

RAF-POL-b61b4b25-6
0.181

View
O=C(NCCN1CC(C(=O)O)CC1=O)c1cncnc1

MAR-TRE-e82e6c98-22
0.181

View
CCN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

MAR-TRE-7f7bb9f0-86
0.181

View
CC(NC(=O)c1ccccc1OCC(N)=O)c1cnn(C)c1

BAR-COM-4e090d3a-62
0.180

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NC(=O)NCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-16
0.180

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CCS(=O)(=O)NC1=C(S(=O)(=O)C(=O)C(=O)CC(N)=O)CC=C1

WIL-LEE-364b6ea8-34
0.180

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

MAR-TRE-e86a56b5-21
0.180

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Cc1nnc2n1CC(CNC(=O)Cc1cc(Cl)c(Cl)cc1F)CC2

JUL-TUD-06b2044f-124
0.179

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Cn1cncc1C1C(CNC(=O)c2cncnc2)CCCN1C1CC1

MAR-TRE-a9136c7b-83
0.179

View
CCNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-2
0.179

View
CN(C)C(=O)CC1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-39
0.179

View
CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1

KEI-TRE-fa9ada3e-12
0.179

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CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1

MAR-TRE-ebcc4ad6-33
0.179

View
COCCN1C[C@H](C(=O)Nc2ccc(N)nc2)CC1=O

MAR-TRE-7f7bb9f0-67
0.178

View
CCC(NC(=O)c1conc1CCl)C(=O)OC

MAR-TRE-a78003aa-67
0.178

View
CCc1cc(OC2CCCCC2)c2c(c1)c(CN(C)C)cn2C(=O)C1=CC=CC1

DAR-DIA-eace69ff-15
0.177

View
O=C(Nc1ccccc1)c1cc(Cl)ccc1CNC1=CC=CC1

CAS-DEP-e179b1f5-3
0.176

View
COc1ncc(NC(=O)CCC2CCNCC2)cc1C(N)=O

MAR-TRE-74c6519b-85
0.176

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

MAR-TRE-be9ff7d2-77
0.176

View
CC(NC(=O)c1cncnc1)c1ccc(N2CCCNC2=O)cc1

MAR-TRE-799db12b-99
0.176

View
Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-2
0.176

View
CC(C)Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-14ce9fd6-4
0.176

View
O=C(NC1COCC1c1nnc[nH]1)c1cncnc1

MAR-TRE-c317dd82-77
0.175

View
O=C(NC1COCC1n1cc(Br)cn1)c1cncnc1

MAR-TRE-e82e6c98-44
0.175

View
O=C1C2CC=CCC2C(=O)N1c1cncnc1

MAR-TRE-85681e92-62
0.175

View
O=C(NC1COCC1n1cc(C2CC2)nn1)c1cncnc1

MAR-TRE-799db12b-57
0.175

View
O=C(CCc1cncnc1)NC(CNC(=O)C1CC1)c1ccccc1

BAR-COM-4e090d3a-67
0.175

View
COC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-57
0.174

View
CC(C)C(NC(=O)c1cncnc1)C(=O)N(C)Cc1nnc2n1CCC2

MAR-TRE-be9ff7d2-26
0.174

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

JON-UNI-93996c9d-4
0.174

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Cc1cccn2c(CNC(=O)c3cnc(C4CC4)[nH]c3=O)cnc12

MAR-TRE-c8530538-41
0.174

View
CNC(=O)c1cc(S(N)(=O)=O)cc(C(=O)N[C@H]2C[C@H]2F)c1Br

MED-UNK-7e7dab56-4
0.174

View
CCC(=O)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-11
0.174

View
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O

MAR-TRE-ebcc4ad6-41
0.174

View
CC(NC(=O)Cc1cncnc1)NC1COCC1O

MAK-UNK-748f8b7a-10
0.174

View
CS(=O)(=O)C(=O)CNC(=O)[C@H](CO)C(=O)C1=CC=CCC1

WIL-LEE-364b6ea8-4
0.174

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Discussion:

Contributor: Jarvist Moore Frost, Imperial College London - Fri, 10 Jul 2020 19:47:55 +0000