Molecule Details

DAR-DIA-8b715a25-11 View Submission
Cc1ccccc1C1=N/C(=C/c2ccc(N3CCOCC3)s2)C(=O)O1
Molecular Properties
SMILES:
Cc1ccccc1C1=N/C(=C/c2ccc(N3CCOCC3)s2)C(=O)O1
MW: 354.1
Fraction sp3: 0.26
HBA: 6
HBD: 0
Rotatable Bonds: 3
TPSA: 51.13
cLogP: 3.24
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter44_michael_acceptor2

Ester

vinyl michael acceptor1

ene_five_het_G(10)

O=C1OC(c2cccs2)=N/C1=C\c1ccc(N2CCOCC2)s1

MAT-POS-fa06b69f-6

View

O=C1OC(c2ccccc2Cl)=N/C1=C/c1ccc(N2CCOCC2)s1

DAR-DIA-8b715a25-17
0.714

View
O=C1OC(c2cccc3ccccc23)=N/C1=C/c1ccc(N2CCOCC2)s1

DAR-DIA-8b715a25-10
0.651

View
O=C1OC(c2cccs2)=N/C1=C\c1ccc(N2CCOCC2)s1

MAT-POS-fa06b69f-6
0.613

View
O=C1OC(c2ccccn2)=N/C1=C/c1ccc(N2CCOCC2)s1

DAR-DIA-8b715a25-18
0.610

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O=C1OC(c2cccnc2)=N/C1=C/c1ccc(N2CCOCC2)s1

DAR-DIA-8b715a25-19
0.598

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O=C1OC(n2nnc3cccc(F)c32)=N/C1=C/c1ccc(N2CCOCC2)s1

DAR-DIA-8b715a25-8
0.474

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O=C1OC(n2cnc3ccccc32)=N/C1=C/c1ccc(N2CCOCC2)s1

DAR-DIA-8b715a25-20
0.474

View
COc1cccc2nnn(C3=N/C(=C/c4ccc(N5CCOCC5)s4)C(=O)O3)c12

DAR-DIA-8b715a25-7
0.465

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O=C1OC(n2nnc3ccc(Cl)cc32)=N/C1=C/c1ccc(N2CCOCC2)s1

DAR-DIA-8b715a25-9
0.444

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O=C1OC(c2cccs2)=N/C1=C/c1nc(N2CCOCC2)co1

DAR-DIA-8b715a25-12
0.310

View
O=C1OC(c2cccs2)=N/C1=C/n1cc(N2CCOCC2)c2ccc(Cl)cc21

DAR-DIA-8b715a25-16
0.246

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COc1cccc(C2=N/C(=C/c3sccc3C)C(=O)O2)c1

MAT-POS-fa06b69f-1
0.235

View
COc1cccc(C2=N/C(=C/c3sccc3C)C(=O)O2)c1

MAT-POS-ea426761-9
0.235

View
N#CC(C(=O)CN1CCOCC1)c1ccccc1

MAR-TRE-0fda4e82-37
0.228

View
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1C

MAR-TRE-f5c2d31c-99
0.225

View
Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-18
0.221

View
CC1=N/C(=C\c2sccc2C)C(=O)O1

MAT-POS-ea426761-8
0.221

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1

MAR-TRE-f5c2d31c-96
0.220

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Cc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=O)O2)cc1

MAR-LAB-ff9967db-39
0.217

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Cc1nc(NCCNC(=O)Nc2ccccc2C)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-57
0.216

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c(C)c1

MAR-TRE-f5c2d31c-52
0.212

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Cc1ccnc(C)c1NC(=O)NCc1cccc(N2CCOCC2)c1

BAR-COM-0f94fc3d-33
0.211

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Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.211

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1Cl

MAR-TRE-f5c2d31c-42
0.211

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C=C1C(=O)N(c2cccc(CN3CCOCC3)c2)c2cnccc21

MAK-UNK-987948f6-10
0.209

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1F

MAR-TRE-fd17a9b8-49
0.209

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Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)cc1F

MAR-TRE-f5c2d31c-70
0.209

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COc1ccc(NC(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)cn1

MAR-TRE-d0525fbf-99
0.207

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O=C1Nc2ccc(Cl)cc2/C1=C/c1cc2ccccc2nc1N1CCOCC1

UNK-UNK-2ede4078-82
0.203

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O=c1c2ccccc2c(-c2ccc(Br)cc2)nn1CC(O)CN1CCOCC1

RED-RED-10c9212c-53
0.202

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccccc1Cl

MAR-TRE-f5c2d31c-74
0.202

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Cc1ccc(S(=O)(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(C)c1

MAR-TRE-f5c2d31c-12
0.200

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Cc1nc(NCCNS(=O)(=O)c2ccccc2F)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-43
0.198

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N#Cc1ncc(N2CCOCC2)cc1C(=O)Nc1ccccc1

JOH-UNI-522b0723-10
0.198

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Nc1ccccc1C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-4b834d9a-64
0.198

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Cc1ccc(C(=O)NCCN2CCOCC2)cc1C

MAR-LAB-ca4662a6-5
0.198

View
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c(Cl)c1

MAR-TRE-f5c2d31c-35
0.197

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(Cl)cc1

MAR-TRE-f5c2d31c-81
0.196

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

MAR-TRE-9c797165-58
0.196

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NC1(C(=O)Nc2ccc(N3CCOCC3)nc2)CC1

MAR-TRE-9c797165-69
0.196

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CCc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-63
0.195

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CSc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)ncn2)c1

MAR-TRE-f5c2d31c-83
0.195

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O=C(Cc1c[nH]c2ccccc12)N(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-8ed8d9ec-6
0.195

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Cc1nc2ncnn2c2ccn(CCN3CCOCC3)c(=O)c12

MAR-TRE-f5c2d31c-68
0.194

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

MAR-TRE-67513f76-86
0.194

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Cc1c(F)cccc1NC(=O)NCCNc1cc(N2CCOCC2)ncn1

MAR-TRE-f5c2d31c-85
0.193

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Cc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-9
0.193

View
Cc1ccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c(C)c1

MAR-TRE-f5c2d31c-29
0.193

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Cc1cc(C)c(C#N)c(SCCN2CCOCC2)n1

MAR-TRE-a3327163-41
0.192

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O=C1C(=O)N(c2cccc(CN3CCOCC3)c2)c2cnccc21

MAK-UNK-987948f6-12
0.191

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O=c1cc(C2CCCCC2)oc2ccc(N3CCOCC3)cc12

LYN-UNI-0d9431a4-3
0.190

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Fc1ccccc1C1c2[nH]c3ccccc3c2CCN1Cc1cnc(N2CCOCC2)s1

MAT-POS-ea426761-80
0.190

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

MAR-TRE-9c797165-83
0.190

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Cc1cccc(C)c1NC(=O)CN1C(=O)C(=O)c2ccccc21

LOR-NOR-30067bb9-17
0.190

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O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1cccc(F)c1

MAR-TRE-f5c2d31c-20
0.190

View
O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1cccc(Cl)c1

MAR-TRE-f5c2d31c-36
0.190

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c1cc(CNCCCN2CCCCCC2)n(-c2nnc(N3CCOCC3)s2)c1

MAT-POS-b5746674-9
0.190

View
Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-13
0.188

View
Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-83
0.188

View
Cc1cccc(C2CN(C(=O)CS)CCN2c2ccccc2N2CCOCC2)c1

KAT-FAI-9b65c29e-2
0.188

View
O=C(Cn1nnc2ccccc21)N(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-6d04362c-5
0.188

View
O=C(NCCNc1cc(N2CCOCC2)ncn1)c1ccc(Br)o1

MAR-TRE-fd17a9b8-85
0.188

View
Cc1ccncc1C(C(=O)NCCN1CCOCC1)N(C(=O)c1cocn1)c1ccc(C(C)(C)C)cc1

ALP-POS-780445ae-1
0.188

View
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cncnc1

MAR-TRE-8190bb11-100
0.187

View
O=C1OC(c2cccs2)=N/C1=C/n1nnc2c(-c3ccccc3)cc(Cl)cc21

DAR-DIA-8b715a25-15
0.186

View
Cc1nc(NCCNC(=O)Nc2ccc(C)c(Cl)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-19
0.186

View
O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(F)cc1

MAR-TRE-f5c2d31c-38
0.186

View
O=C(CCl)NCc1ccc(N2CCOCC2)nc1

MAR-TRE-6a44bbf2-67
0.186

View
Cc1ccc(S(=O)(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)cc1

MAR-TRE-f5c2d31c-34
0.185

View
O=C(NCc1cncs1)Nc1cccc(N2CCOCC2)c1

BAR-COM-4e090d3a-58
0.185

View
Cc1ccc(-n2c(=O)n(CC(=O)NCCN3CCOCC3)c3cccnc32)cc1

MAR-TRE-3e4e6814-25
0.185

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

JOH-ILL-da934517-4
0.183

View
COCCCNc1oc(-c2ccccc2C)nc1C#N

MAR-TRE-0fda4e82-87
0.183

View
Cc1ccncc1NC(=O)Cc1ccc(N2CCCOCC2)cn1

PET-SGC-6016d8e6-1
0.183

View
Cc1ccncc1NC(=O)Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-1
0.182

View
Cc1nc(NCCNS(=O)(=O)c2ccc(F)cc2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-25
0.182

View
CC(C)CC(C(=O)NCc1ccc(CN2CCOCC2)o1)N1Cc2ccccc2C1=O

MAT-POS-ea426761-62
0.182

View
Cc1nc(NCCNC(=O)Nc2cccc(Cl)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-11
0.181

View
Cc1nc(NCCNC(=O)Nc2ccc(C)c(F)c2)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-28
0.181

View
CCc1ccccc1NC(=O)NCCNc1cc(N2CCOCC2)nc(C)n1

MAR-TRE-f5c2d31c-66
0.181

View
O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(N2CCOCC2)cc1

ALP-POS-6d04362c-4
0.180

View
Cc1nnc2c(=O)n(CC(=O)N3CCOCC3)c3cccnc3n12

MAR-TRE-7f7bb9f0-29
0.180

View
Cc1sc(C(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-3e4e6814-92
0.180

View
N#Cc1nc(-c2ccccc2F)oc1NCCN1CCOCC1

MAR-TRE-a3327163-98
0.180

View
O=C(CCn1ccnn1)NC(CN1CCOCC1)c1ccccc1

BAR-COM-4e090d3a-45
0.180

View
c1ccc(SCCN2CCOCC2)cc1

AAR-POS-0daf6b7e-28
0.180

View
Cc1ccccc1-c1nc2scc(CCNS(=O)(=O)CCc3ccccc3)n2n1

MAT-POS-ea426761-3
0.179

View
CN(Cc1ccccc1N1CCOCC1)C(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1

TAT-ENA-80bfd3e5-34
0.179

View
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-13
0.179

View
C=CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCOCC1

SAD-SAT-f0a2747f-5
0.178

View
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCl

AHN-SAT-de2502ba-9
0.178

View
Cc1ccc([C@@H](CNC(=O)Cc2c[nH]c3ccccc23)N2CCOCC2)cc1

AAR-UNI-c25c2f1e-34
0.178

View
Cc1nc(NCCNS(=O)(=O)c2ccc(F)cc2F)cc(N2CCOCC2)n1

MAR-TRE-f5c2d31c-8
0.177

View
O=C(/C=C\C1C=CC(N2CCCOCC2)CN1)c1ccncc1

AUS-WAB-916db9c0-2
0.177

View
Cc1nc(NCCNC(=O)c2ccc(Br)o2)cc(N2CCOCC2)n1

MAR-TRE-fd17a9b8-72
0.177

View
O=C(NCCNc1cc(N2CCOCC2)ncn1)Nc1ccc(F)c(Cl)c1

MAR-TRE-f5c2d31c-13
0.176

View
Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1

LON-WEI-1908424e-3
0.176

View
CCc1cccc(NC(=O)NCCNc2cc(N3CCOCC3)nc(C)n2)c1

MAR-TRE-f5c2d31c-39
0.176

View
Cc1cc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)c(C)c1

KOV-VNK-5e1a909f-20
0.176

View
Cc1ccccc1-c1cn(-c2cccc(Cl)c2)c(=O)c(-c2cncc3ccccc23)c1C

DAR-DIA-5d6f1b43-31
0.175

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Discussion:

Contributor: Daren Fearon, Diamond - Fri, 23 Oct 2020 23:48:25 +0000