Molecule Details

STE-UNK-dfade101-1 View Submission
N#Cc1c[nH]nc1Cc1cccnc1
Molecular Properties
SMILES:
N#Cc1c[nH]nc1Cc1cccnc1
MW: 184.202
Fraction sp3: 0.1
HBA: 3
HBD: 1
Rotatable Bonds: 2
TPSA: 65.36
cLogP: 1.26718
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Enamine BB: BBV-95033539

CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.387

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ClCc1n[nH]cc1NCc1cccnc1

MAR-TRE-423310b6-46
0.375

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ON(Cc1cccnc1)c1c[nH]nc1CCl

MAR-TRE-423310b6-43
0.353

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N#Cc1ccccc1NC(=O)Cc1cccnc1

ANT-DIA-3c79be55-2
0.338

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N#Cc1cncc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-6
0.324

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.320

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N#Cc1cccc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-4
0.306

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Cc1ccc(-c2n[nH]cc2CNCc2cccnc2)cc1

AUS-ARG-7cfdce8f-6
0.289

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N#Cc1ccc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-8
0.288

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ON(Cc1cccnc1)c1cncnc1

MAR-TRE-85681e92-95
0.286

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CS(=O)(=O)NCc1cc2ccc(CS(N)(=O)=O)cc2nc1Cc1cccnc1

MIH-UNI-3396182e-9
0.286

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O=C(Nc1ccccc1Cc1cccnc1)c1cncnc1

MAR-TRE-9d18ae8c-35
0.286

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CC1(C)Cc2nc(NCc3cccnc3)c(C#N)cc2CO1

MAR-TRE-a3327163-55
0.286

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Nc1nc(Cc2cccnc2)c(N2CCN(O)CC2)cc1CCS(N)(=O)=O

MIH-UNI-3396182e-7
0.282

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N#Cc1cc2c(nc1SCc1cccnc1)CCCCC2

MAR-TRE-14ce9fd6-42
0.280

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CSc1nc(N)nc(SCc2cccnc2)c1C#N

MAR-TRE-a3327163-67
0.280

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ClCc1ncc(NCc2cccnc2)[nH]1

MAR-TRE-87acfbcc-76
0.279

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O=C(NCC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-4
0.278

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N#Cc1cnc(O)c(NC(=O)Cc2cccnc2)c1

BEN-DND-61647d40-7
0.276

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N#CCCN(Cc1cccnc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-17
0.273

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CN1CCc2nc(SCc3cccnc3)c(C#N)cc2C1

MAR-TRE-0fda4e82-46
0.271

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CS(=O)(=O)NCCc1cccnc1

ANT-DIA-b7f58f21-1
0.270

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O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.269

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Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-29
0.267

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N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.267

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Cl[Au+]=c1n(Cc2cccnc2)ccn1Cc1cccnc1

MAR-TRE-d3c2bf0e-55
0.266

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N#Cc1cccnc1NCc1ccncc1

MAR-TRE-a3327163-73
0.265

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N#Cc1cccnc1NS(=O)(=O)Cc1ccccc1

NAU-LAT-445f63e5-4
0.260

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N#Cc1cn(CC(=O)Nc2cccnc2)c(=O)[nH]c1=O

MAR-TRE-2fd8122f-68
0.259

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N#Cc1ccc(N(C(=O)c2cc[nH]n2)C(C(=O)NCc2ccccc2)c2cccnc2)cc1

ALP-POS-780445ae-5
0.258

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O=C(NC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-2
0.256

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N#Cc1ccncc1NC(=O)c1ccc(NC(=O)Nc2cccnc2)cc1

MAK-UNK-10dfa458-31
0.256

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CC(OCC1CCCCO1)C(=O)N(CCc1ccccc1)Cc1cccnc1

BAR-COM-4e090d3a-55
0.255

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CS(=O)(=O)NCc1ccc2cc(N3CCN(O)CC3)c(Cc3cccnc3)nc2c1

MIH-UNI-3396182e-8
0.255

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N#Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-29
0.254

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ON(Cc1cccnc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-66
0.254

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CC(CCc1cccnc1)NC(=O)c1cncnc1

MAR-TRE-4f781e27-29
0.253

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N#CCc1cccc(S(=O)(=O)/C=C/c2cccnc2)c1

AGN-NEW-891393a6-9
0.253

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CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)ccc1C#N

MAR-TRE-a3327163-5
0.253

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N#Cc1cncc(CC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-17
0.250

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N#Cc1cccc(CC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-5
0.250

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N#Cc1cncc(NC(=O)Nc2cccnc2)c1

CHR-SOS-363cfb78-1
0.250

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N#C/N=C(/Nc1cccnc1)Nc1cncc(C#N)c1

JAN-UNI-2e92c4b1-2
0.250

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N#Cc1ccncc1NC(=O)c1cccc(NC(=O)Nc2cccnc2)c1

MAK-UNK-10dfa458-24
0.250

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O=c1c2ncccc2n(Cc2ccccc2)c(=O)n1Cc1cccnc1

MAR-TRE-04c86cea-50
0.247

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C=C(C(=O)Nc1cncc(C#N)c1)c1cccnc1

BEN-DND-61647d40-10
0.247

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O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1cncnc1

MAR-TRE-4f781e27-34
0.244

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N#Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

MAK-UNK-6ca90168-23
0.244

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N#Cc1cncc(Nc2c(Nc3cccnc3)c(=O)c2=O)c1

JAN-UNI-2e92c4b1-1
0.243

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.243

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[O-][S+](Cc1cccnc1)Cc1cccc(Cl)c1

MIC-UNK-5ce21166-1
0.243

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N#C/N=C(\Nc1ccccc1)Nc1cccnc1

SWA-SYN-59528602-3
0.243

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O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NCC1CC1

MIC-SGC-657978c3-3
0.241

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N#Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

SAD-SAT-24589cd1-5
0.241

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Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

ALP-POS-95b75b4d-9
0.241

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N#Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-6
0.240

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Brc1cccnc1

MAK-UNK-2c1752f0-3
0.240

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C=CC(=O)N1CCN(Cc2cccnc2)CC1

SAD-SAT-b55127ae-4
0.239

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C=CC(=O)Nc1cnccc1C#N

MAK-UNK-6ca90168-28
0.239

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Cc1nc2c(c(=O)[nH]1)CCN(C(=O)CCc1cccnc1)CC2

MAR-TRE-c8530538-100
0.239

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Cc1cc(=O)[nH]c(CCNC(=O)CCc2cccnc2)n1

MAR-TRE-c8530538-17
0.238

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Cc1nc(C)c(CC(=O)NC(C)Cc2cccnc2)c(=O)[nH]1

MAR-TRE-c8530538-66
0.238

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N#Cc1ccc(C(=O)CCl)c2c1[nH]c(=O)n2-c1cccnc1

NIM-UNI-0ea3b7bf-3
0.238

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O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NC1CC1

MIC-SGC-657978c3-1
0.237

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CC(=O)c1ccc(C#N)c2[nH]c(=O)n(-c3cccnc3)c12

NIM-UNI-36e12f95-5
0.237

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O=C(Cc1cccnc1)Nc1cc(Cl)cnc1O

BEN-DND-61647d40-17
0.237

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NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(I)c1

DAR-DIA-43a5904b-3
0.235

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NC(=O)[C@H]1[C@@H](c2cccc(Cl)c2)C=C(Cc2cccnc2)[C@@H]1O

DAR-DIA-43a5904b-6
0.235

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.235

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O=c1c2ncccc2n(Cc2ccc(F)cc2)c(=O)n1Cc1cccnc1

MAR-TRE-b77b7921-49
0.235

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NC(=O)[C@H]1C(O)C(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-5
0.235

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Cc1nc(C#N)n(C)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-26
0.234

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O=C(Cc1cccnc1)N(c1cccc2cc[nH]c12)C1CCC(O)CC1

DUN-NEW-f8ce3686-15
0.233

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O=C1C(=O)N(Cc2cccnc2)c2ccccc21

DAR-DIA-53551c05-5
0.233

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NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-1
0.233

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N#Cc1cncc(NC(=O)Nc2cccnc2)c1Oc1ccccc1

CHR-SOS-363cfb78-3
0.233

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CC(=O)Nc1cnc(N(C(=O)Cc2ccccc2)c2cccnc2)[nH]1

IAN-BAS-5ff43d1c-1
0.233

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NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Br)c1

DAR-DIA-43a5904b-2
0.233

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.232

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N#Cc1ccc(CC(C#N)C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-69
0.231

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-5
0.230

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-1
0.230

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-2
0.230

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-4
0.230

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O=C(O)CN(Cc1ccccc1)c1c[nH]nc1CCl

MAR-TRE-423310b6-70
0.230

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.230

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O=C(Cc1cccnc1)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-1
0.229

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CCNc1ccc(C#N)c(Cc2cc(OCC(=O)Nc3cccnc3)ccc2Cl)n1

BEN-VAN-ed886787-11
0.228

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CC(=O)NCc1ccc(C(=O)N(c2ccccc2)c2cccnc2)[nH]1

JAC-SHE-fc18d444-1
0.226

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NC(=O)Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21

MAR-TRE-d0525fbf-73
0.226

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Cn1ccc(CN(C(=O)Cc2cccnc2)c2ccc(-c3ccccn3)cc2)n1

ALP-POS-c0c213c9-14
0.226

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N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

JOH-UNK-14e6adc5-2
0.225

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N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

ANN-UNI-26382800-3
0.225

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N[C@@H]1C[C@H](c2ccsc2)C[C@@H](Cc2cccnc2)O1

MIH-UNI-6b9ca91a-7
0.225

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NC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(C(F)(F)F)c1

DAR-DIA-43a5904b-4
0.225

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Cc1cc(=O)[nH]c(CCNC(=O)CN(C)Cc2cccnc2)n1

MAR-TRE-c8530538-54
0.225

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Cc1nc2c(c(=O)[nH]1)CCN(C(=O)CCc1cccnc1)C2

MAR-TRE-c8530538-64
0.225

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COc1cc(Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)cc(OC)c1

MAR-TRE-d0525fbf-16
0.225

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N#Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-14
0.224

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O=C(Cc1cccnc1)Nc1cc(Cl)ccc1O

BEN-DND-61647d40-18
0.224

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Discussion:

Contributor: Steffen Glöckner - Sun, 29 Mar 2020 12:07:42 +0000