Molecule Details

MAN-SYN-45e45961-2 View Submission
CCOC(=O)c1nc(N(C)C)c2ccc(Br)n2n1
Molecular Properties
SMILES:
CCOC(=O)c1nc(N(C)C)c2ccc(Br)n2n1
MW: 313.155
Fraction sp3: 0.36
HBA: 6
HBD: 0
Rotatable Bonds: 3
TPSA: 59.73
cLogP: 1.7345
Covalent Warhead: ✗
Covalent Fragment: ✗

α-Halogen substituted N-heterocycles

Filter9_metal

aryl bromide

Ester

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

CCOC(=O)c1nc(N(C)C)c2ccc(F)n2n1

MAN-SYN-45e45961-7
0.619

View
CCOC(=O)c1nc(NC(C)=O)c2ccc(Br)n2n1

MAN-SYN-45e45961-3
0.552

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CCOC(=O)c1nc(NC(C)=O)c2ccc(F)n2n1

MAN-SYN-45e45961-8
0.368

View
CCC(C)Oc1nc(C(N)=O)nn2c(F)ccc12

MAN-SYN-45e45961-4
0.284

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CCC(C)Oc1nc(C(N)=O)nn2c(Cl)ccc12

MAN-SYN-45e45961-9
0.284

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CCOC(=O)CC(=O)CSc1nccc(N(C)C)c1C#N

MAR-TRE-6c5ef77a-37
0.227

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CC(=O)N1CCN(Cc2ccc(-c3cc(C)nc(F)n3)c(F)c2)CC1

BEN-VAN-c986b20b-16
0.225

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CCOC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3ccco3)S(C)(=O)=O)cc12

LON-WEI-4d77710c-8
0.224

View
CCOC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3ccco3)S(C)(=O)=O)cc12

LON-WEI-5e7d1b3e-8
0.224

View
CCOC(=O)c1csc(CC#N)n1

MAR-TRE-6c5ef77a-87
0.224

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CN(C)c1ccc2nnc(CNC(=O)c3cncnc3)n2n1

MAR-TRE-c317dd82-74
0.220

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CCOC(=O)c1[nH]c(CN(Cc2ccc(OC)cc2)S(C)(=O)=O)c(C)c1C

MAT-POS-b5746674-63
0.220

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CCOC(=O)C(Sc1cc(C)nc(N)n1)C(C)=O

MAR-TRE-f5c2d31c-77
0.218

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NC(=O)c1nc(O)c2ccc(F)n2n1

MAN-SYN-45e45961-5
0.216

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NC(=O)c1nc(O)c2ccc(Cl)n2n1

MAN-SYN-45e45961-10
0.216

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CCOC(=O)c1cccc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-87
0.213

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CCOC(=O)/C=C/N1CCN(S(=O)(=O)c2ccccc2)CC1

PEI-IMP-3d837503-1
0.212

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CN(C)c1cccc(C(=O)Nc2cccnc2SCCN2CCCCC2)c1

MAR-TRE-b77b7921-73
0.212

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CCOC(=O)CSc1nc2c(cc1C#N)CCCC2

MAR-TRE-1c920f6f-17
0.211

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CCCN1CCc2nc(NC(=O)c3ccc(C(=O)OC)cc3)sc2C1

MAT-POS-b5746674-28
0.211

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CCOC(=O)c1cc2c(=O)[nH]c(=O)n(CC)c2nc1C

MAT-POS-b5746674-135
0.209

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COc1ccc(C(CN(C)C)NC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-94
0.209

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CCOC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-6
0.209

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CCOC(=O)c1c(NC(=O)c2cncnc2)sc(C(=O)N(C)C)c1CN1CCOCC1

MAR-TRE-c317dd82-10
0.208

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CCOC(=O)CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-1c920f6f-15
0.207

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COc1ccc2nnc(CNC(=O)c3cncnc3)n2n1

MAR-TRE-e82e6c98-97
0.207

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CCOC(=O)c1cc2c(=O)[nH]c(=O)n(CCc3ccccc3)c2nc1C

MAT-POS-b5746674-130
0.206

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CCOC(=O)c1c(N)c(C#N)cn1C

MAR-TRE-6c5ef77a-76
0.205

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CCOC(=O)c1nc(S(C)(=O)=O)ncc1Cl

LON-WEI-ff7b210a-5
0.205

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CCOC(=O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-18
0.205

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CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-7
0.205

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CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-09b88bf4-6
0.205

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

MAR-TRE-a3327163-37
0.203

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CC(CCCN(C)CCO)Nc1ncnn2c(Br)ccc12

MAN-SYN-45e45961-1
0.202

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

MAR-TRE-799db12b-98
0.200

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CCOC(=O)C(=O)Nc1cc(OC)c(OC)c(OC)c1

ANT-LOU-17aa1493-3
0.197

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CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)sc2c1CCCC2

MAR-TRE-f5c2d31c-32
0.196

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CCN(C(=O)c1ccc2c(c1)nnn2CC)c1cccc2ccccc12

UNK-UNK-2ede4078-55
0.196

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Cc1cc(O)n2nc(CNC(=O)c3cncnc3)nc2n1

MAR-TRE-be9ff7d2-82
0.196

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Cc1ccc(CNC(=O)c2cncnc2)c(-n2cncn2)n1

MAR-TRE-a9136c7b-100
0.196

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

MAR-TRE-ebcc4ad6-33
0.195

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

KEI-TRE-fa9ada3e-12
0.195

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CCOC(=O)CN(C(=O)CCl)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-27
0.195

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

MAR-TRE-a78003aa-28
0.195

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CCOC(=O)CN(C(C)=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-82
0.195

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CCOC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OCC

MAR-TRE-87acfbcc-13
0.195

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Cc1cc(C)n2nc(SCC(=O)Nc3ccc(O)cc3)nc2n1

MAR-TRE-f5c2d31c-17
0.194

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Cc1nc2cc(NC(=O)c3cncnc3)ccc2n1C(CO)CO

MAR-TRE-c317dd82-16
0.194

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CCOC(=O)C(NC(=O)c1cncnc1)c1ccc(OC)c(Br)c1

MAR-TRE-799db12b-78
0.194

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COc1ccc(Cc2nnc(NC(=O)c3cncnc3)s2)cc1

MAR-TRE-4f781e27-60
0.194

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COC(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(C)CC3)cc1

MAT-POS-b5746674-26
0.194

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COc1ccc2nc(C)cc(C(=O)NN)c2c1

MAT-POS-4e253971-3
0.193

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CCOC(=O)c1sc(NC(=O)CSc2ccccn2)c(C#N)c1C

MAR-TRE-0fda4e82-38
0.192

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CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.192

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CCOC(=O)CSc1ncc2c(c1C#N)CCC2

MAR-TRE-0fda4e82-6
0.191

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Cc1ncccc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-66
0.191

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CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CNc1nc(C)c(C)s1

MAT-POS-b5746674-66
0.190

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COc1ccc(C(CO)NC(=O)c2cncnc2)cc1

MAR-TRE-66ac689e-57
0.190

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COC(=O)COc1nc(C)cc(C)c1C#N

MAR-TRE-a3327163-60
0.190

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CCc1nc(SCC(=O)OCc2ccccc2)c(C#N)cc1C

MAR-TRE-1c920f6f-96
0.189

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

MAR-TRE-a3327163-24
0.189

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CCc1ccc2c(c1)c(CN(C)C)cn2C(=O)c1ccccc1

DAR-DIA-eace69ff-20
0.189

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CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2cncnc2)s1

MAR-TRE-a9136c7b-24
0.189

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CC(=O)c1c(C)nc2nc(SCc3ccc(Cl)cc3)nn2c1C

MAT-POS-b5746674-117
0.189

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Cc1cccc(CC(=O)NCc2nnn(C)n2)c1

RAF-POL-b61b4b25-9
0.188

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CCC(C)N(C)C(=O)Cn1nnc2ccccc21

MAR-LAB-ca4662a6-7
0.188

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CN(c1ccc(CNC(=O)c2cncnc2)cc1)S(C)(=O)=O

MAR-TRE-799db12b-35
0.188

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CCOC(=O)CSc1nc(CC)c(C#N)c(=O)[nH]1

MAR-TRE-6c5ef77a-10
0.188

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CCOC(=O)c1sc(NC(=O)CSc2ncccn2)c(C#N)c1C

MAR-TRE-a3327163-34
0.188

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CCOC(=O)CC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-6
0.188

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CCOC(=O)C(Br)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-62
0.188

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CCCn1c(=O)[nH]c2cc(S(=O)(=O)NC(=O)c3cncnc3)ccc21

MAR-TRE-a9136c7b-79
0.188

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CCN(C)C(=O)CC1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-62
0.187

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CCOC(=O)C(CCSC)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-97
0.186

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CCc1cc(N2CCCCCC2)c2ccn(CN(C)C)c2c1

DAR-DIA-eace69ff-26
0.186

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CCN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-7
0.186

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CCOC(=O)c1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-0fda4e82-72
0.186

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Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)Nc2ccc(N)nc2)cc1

MAR-TRE-74c6519b-29
0.186

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CCOCC(=O)NCc1ccc(CNC(=O)Cn2nnc3ccccc32)cc1

AAR-POS-8a4e0f60-4
0.186

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Cn1c(O)c(CNC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-10
0.185

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CCOC(=O)CN(C)c1c[nH]nc1CCl

MAR-TRE-423310b6-80
0.185

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Cc1cc(C)c(C#N)c(SCC(=O)OCc2ccccc2)n1

MAR-TRE-1c920f6f-81
0.185

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CCOC(=O)CN(Cc1ccccc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-31
0.185

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Cc1ccc(-n2ncc3c(=O)n(CC(N)=O)cnc32)cc1C

JAG-UCB-ef2c0e8e-4
0.185

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CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cc1csc(-c2ccccc2)n1

LON-WEI-5e7d1b3e-24
0.184

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CCc1ccc(CNC(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)cc1

MAR-TRE-b77b7921-4
0.184

View
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cc1csc(-c2ccccc2)n1

LON-WEI-4d77710c-24
0.184

View
Cc1ccc(-n2c(C)c(C)n3c4c(=O)n(CCCO)c(=O)n(C)c4nc23)cc1Cl

RED-RED-10c9212c-22
0.184

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Cc1cc(N2CCC(C(=O)N3CCCC3)CC2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1

MAT-POS-ea426761-91
0.184

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CCOC(=O)CN(C(C)=O)c1cncnc1

MAR-TRE-85681e92-55
0.184

View
CC(=O)N1CCN(CC(=O)N(C)c2cnccc2C)CC1

BEN-DND-6de5dfa0-17
0.184

View
COc1ccc(CNC(=O)CNC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-84
0.184

View
CCOC(=O)C(Br)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-13
0.184

View
CCOC(=O)CC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-52
0.184

View
COC(=O)CC(NC(=O)c1cncnc1)c1ccc(C)cc1

MAR-TRE-92684b97-71
0.184

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

KIM-UNI-60f168f5-6
0.184

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COC(=O)C(NC(=O)c1cncnc1)c1ccccc1Br

MAR-TRE-4f781e27-86
0.184

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CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(C)=O

MAT-POS-b5746674-65
0.184

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

MAR-TRE-92684b97-76
0.184

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COc1ccc(CNc2nc(C)c(C(=O)NCc3ccco3)s2)cc1

MAR-TRE-fd17a9b8-81
0.184

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Discussion:

Contributor: Mangala Phadte, Syngenta Biosciences Pvt Limited - Mon, 20 Apr 2020 09:56:47 +0000