Molecule Details

MAR-TRE-a3327163-28 View Submission
N#CCCn1c(CC(N)=O)nc2ccccc21
Molecular Properties
SMILES:
N#CCCn1c(CC(N)=O)nc2ccccc21
MW: 228.1
Fraction sp3: 0.25
HBA: 4
HBD: 1
Rotatable Bonds: 4
TPSA: 84.7
cLogP: 0.98
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7438419743
MolPort: MolPort-002-161-672

CSc1nc2ccccc2n1CCCC#N

MAR-TRE-a3327163-51
0.400

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N#CCCn1c(=O)n(CCC#N)c2ccccc21

MAR-TRE-a3327163-52
0.373

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CCc1nc2ccccc2n1CC(=O)Nc1c(F)ccnc1F

BAR-COM-0f94fc3d-52
0.310

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Cc1nc2ccccc2n(CCCNC(=O)c2cncnc2)c1=O

MAR-TRE-a9136c7b-23
0.303

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CCn1c(CNc2nnc(-c3nccn3C)o2)nc2ccccc21

WIL-UNI-d4749f31-6
0.297

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N#Cc1nc2ccccc2n1CC(=O)NCc1ccc2c(c1)CCC(=O)N2

MAR-TRE-fd17a9b8-51
0.289

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Cn1c(-c2cn(C(=O)CCl)c3cc(O)ccc23)nc2ccccc21

SEB-HKI-06b43755-2
0.287

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O=C(CSc1nc2ccccc2n1CCc1ccccc1)NC1CC1

AAR-UNI-c25c2f1e-68
0.284

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Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1

AME-NAT-624a42b4-1
0.284

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O=C(CSc1nc2ccccc2n1CCc1ccccc1)N1CCCC1

AAR-UNI-c25c2f1e-32
0.281

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CSCc1nc2ccccc2n1CC(=O)NC1CCOC1c1ccncc1

BAR-COM-4e090d3a-33
0.278

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Cc1nc2ccccc2n(CC(=O)Nc2cccnc2)c1=O

MAR-TRE-4b834d9a-96
0.276

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Cn1c(SCc2ccc(C#N)cc2Cl)nc2ccccc21

MAR-TRE-14ce9fd6-58
0.271

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O=C(Cn1c(-c2cccc(Cl)c2Cl)nc2ccccc21)Nc1ccnnc1

BAR-COM-4e090d3a-13
0.268

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N#CCCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O

MAR-TRE-6c5ef77a-6
0.268

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N#CCCCn1c(=O)oc2ccccc21

MAR-TRE-0fda4e82-49
0.267

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Cn1c(CNC(=O)NCc2ccc(-n3cccn3)cc2)nc2ccccc21

AAR-UNI-c25c2f1e-5
0.258

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N#CCOc1cccc(CC(=O)Nn2cnc3ccccc32)c1

BAR-COM-0f94fc3d-32
0.258

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N#CCn1c(=O)oc2ccccc21

MAR-TRE-1c920f6f-23
0.254

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N#CCCn1cc(CO)c(-c2ccccc2)n1

MAR-TRE-0fda4e82-78
0.253

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Oc1ccccc1CNc1nc2ccccc2n1CN1CCNCC1

MAK-UNK-1ac43cfa-2
0.253

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Cn1nncc1CC(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C

BAR-COM-655b106d-1
0.247

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Cn1c(CNC(=O)CCCn2ccc3ccccc32)nc2ccccc21

AAR-UNI-c25c2f1e-11
0.247

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Cn1nncc1CC(=O)NC(c1ccccc1)c1nc2ccccc2n1C

BAR-COM-4e090d3a-6
0.247

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O=C(Cc1cccc(Cl)c1)Nn1nnc2ccccc21

MAT-POS-bfb445d4-2
0.247

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Cn1c(C(NC(=O)Cc2cc3ccccc3[nH]2)c2cccc(Cl)c2)nc2ccccc21

ALP-POS-ddb41b15-8
0.245

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O=C(Nc1nc2ccccc2n1Cc1cncnc1)NC1CCCCC1

MAK-UNK-f2409524-7
0.245

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Cn1c([C@@H](NC(=O)Cc2ccncc2)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-2
0.244

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N#CCCCn1cnc2ccccc2c1=O

MAR-TRE-0fda4e82-58
0.244

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CN(Cc1nc2ccccc2n1C)C(=O)c1cnc(-c2cccnc2)nc1

MAT-POS-ea426761-100
0.242

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Cn1c(=O)c2ccccc2n(CC#N)c1=O

MAR-TRE-0fda4e82-64
0.240

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

SAN-PRS-3c4a6997-9
0.240

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

SAN-PRS-3c4a6997-12
0.240

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N#Cc1cncc(NC(=O)Cn2nnc3ccccc32)c1

BEN-DND-61647d40-2
0.239

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Cn1nncc1CC(=O)N[C@@H](c1ccc(Cl)cc1)c1nc2ccccc2n1C

BAR-COM-655b106d-3
0.235

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N#CCCSCc1ccc2oc(C(=O)O)cc2c1

MAR-TRE-14ce9fd6-72
0.235

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Cn1c([C@@H](NC(=O)Cc2ccncc2)c2ccc(Cl)cc2)nc2ccccc21

BAR-COM-655b106d-4
0.234

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Cn1c([C@@H](NC(=O)Cc2cnnn2CN)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-5
0.232

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N#CCCn1cc(CO)c(-c2ccc(F)cc2)n1

MAR-TRE-a3327163-85
0.231

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N#CCCSCc1nc2ccccc2[nH]1

MAR-TRE-14ce9fd6-30
0.231

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O=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cccnc1

PAU-UNI-b33c5197-1
0.229

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N#Cc1cncc(NC(=O)Cn2cnc3ccccc32)c1

BEN-DND-61647d40-3
0.228

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N#CCCn1nnc(-c2ccccc2F)n1

MAR-TRE-0fda4e82-45
0.228

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NC(=O)CSc1nc(SCC(N)=O)c2ccccc2n1

MAR-TRE-f5c2d31c-30
0.228

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Cc1cc(N2CCn3c(nc4ccccc43)C2)ccc1N

MAT-POS-ea426761-102
0.227

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N#CCCn1nc(-c2ccccc2)cc1O

MAR-TRE-1c920f6f-73
0.227

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.226

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Nc1ccc(CCC(=O)N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

RUT-UNI-630c5802-23
0.225

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

MAR-TRE-14ce9fd6-4
0.225

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

MAR-TRE-a3327163-37
0.222

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COc1ccc(-c2nn(CCC#N)cc2CO)cc1

MAR-TRE-a3327163-78
0.222

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CC(NC(=O)c1cnc2sccn2c1=O)c1nc2ccccc2n1C

WIL-UNI-d4749f31-31
0.222

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Cc1cncc(N(Cc2ncc[nH]2)C(=O)Cn2c(-c3scnc3C)nc3ccccc32)c1

BAR-COM-4e090d3a-32
0.221

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O=C(Cn1nnc2ccccc21)c1ccc(OC(F)(F)F)cc1

ANT-OPE-45835252-1
0.221

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O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc21

JAN-GHE-5a013bed-2
0.221

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CC(=O)N1CCN(CC(=O)Cn2nnc3ccccc32)CC1

NAU-LAT-3f5f3993-4
0.221

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Cc1ccc(-c2nn(CCC#N)cc2CO)cc1

MAR-TRE-1c920f6f-79
0.221

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

MAR-LAB-ca4662a6-7
0.220

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C=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cnccc1C

PAU-UNI-b6a619a1-1
0.219

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CN(Cc1nc2ccccc2s1)C(=O)c1ccc2c(c1)nnn2C

WIL-UNI-d4749f31-34
0.219

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

SAN-PRS-3c4a6997-10
0.218

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CNCn1nncc1CC(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C

BAR-COM-655b106d-7
0.218

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N#Cc1cncc(NC(=O)Cn2ncc3ccccc32)c1

BEN-DND-61647d40-1
0.217

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N#CCCn1cc(C(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-19
0.217

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-12
0.216

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-3b92565d-14
0.216

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-12
0.216

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-bfb445d4-1
0.216

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COC(=O)Cn1cc(C#N)c2ccccc21

MAR-TRE-0fda4e82-88
0.215

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N#CCCn1cc(CO)c(-c2ccc(Cl)cc2)n1

MAR-TRE-a3327163-62
0.215

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O=C(O)Cn1c(=O)c(=O)[nH]c2ncccc21

MAR-TRE-67513f76-26
0.215

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O=C(On1nnc2ccccc21)c1ccc(OC(F)(F)F)cc1

ANT-OPE-45835252-2
0.214

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CC1CCN(C(=O)Cn2nnc3ccccc32)CC1

ANT-DIA-62e4526e-1
0.214

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Cc1ncsc1-c1nc2ccccc2n1CC(=O)Nc1c(-c2cccnc2)nc2ccccn12

BAR-COM-4e090d3a-1
0.214

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Cc1cc(N(CCC#N)C(=O)Cn2nnc3ccccc3c2=O)ccc1Cl

UNK-UNK-2ede4078-19
0.214

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Cc1nn(-c2nc3ccccc3s2)c(O)c1CCC#N

MAR-TRE-14ce9fd6-66
0.213

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Cn1c(NCc2cn3ccnc3s2)nc2ccccc21

WIL-UNI-2a57d06c-47
0.213

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Cn1ccn2c(CNc3nc4ccccc4s3)nnc2c1=O

WIL-UNI-2a57d06c-43
0.213

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C=CC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1

SAD-SAT-f0a2747f-6
0.212

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N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(N)=O

MAR-TRE-0fda4e82-84
0.211

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

MAR-TRE-0fda4e82-30
0.211

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N#Cc1ccc(C(Cc2ccccc2)C(N)=O)cn1

MAK-UNK-9955b1f3-12
0.210

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NC(=O)Cc1cncnc1

JOH-IMS-4b4cc7e6-3
0.210

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Cn1c([C@@H](NC(=O)Cc2cnnn2CN2CCC2)c2ccccc2)nc2ccccc21

BAR-COM-655b106d-6
0.210

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O=C(Cc1cc(Cl)cc(Cl)c1)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-12
0.209

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O=C(Cn1nnc2ccccc21)NCc1cccc(Cl)c1

MAT-POS-3b92565d-13
0.209

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CCCn1c(=O)n(CCC(=O)Nc2ccc(N)nc2)c2ccccc21

MAR-TRE-d0525fbf-82
0.209

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OCCn1c(CSc2nc3ccccc3o2)nc2ccc(Cl)cc21

MAT-POS-e10a589d-1
0.208

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Cn1c(NNC(=O)c2cc(=O)[nH]c3ccccc23)nc2ccccc21

ALP-UNI-ed5cdfd2-5
0.208

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COCc1cc(C)nc(SCC(=O)NCc2ccccc2)c1C#N

MAR-TRE-a3327163-30
0.208

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Cn1c(O)c(/C=C/C(N)=O)c2ccccc21

SAN-PRS-3c4a6997-11
0.208

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Nc1nn(C(=O)Cc2cccc(Cl)c2)c2ccccc12

MAT-POS-0c8fa4a7-3
0.207

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

NAU-LAT-8502cac5-1
0.206

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COCc1cc(C)nc(SCC(=O)Nc2ccccc2O)c1C#N

MAR-TRE-a3327163-18
0.206

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N#CCCc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-1e7f2e90-1
0.206

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O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-11
0.205

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O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

JIN-POS-6dc588a4-1
0.205

View
O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-13
0.205

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Cc1ccc(CCC(=O)C(C#N)c2nc3ccccc3s2)o1

MAR-TRE-a3327163-16
0.204

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COc1ccc(N(C)C(=O)Cn2nnc3ccccc32)cc1OC

UNK-UNK-2ede4078-94
0.204

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 23 Jul 2020 20:50:32 +0000