Molecule Details

JUL-TUD-06b2044f-91 View Submission
N#Cc1ccc(CN2CCN(c3cncnc3)C2=O)c(Cl)c1
Molecular Properties
SMILES:
N#Cc1ccc(CN2CCN(c3cncnc3)C2=O)c(Cl)c1
MW: 313.07
Fraction sp3: 0.2
HBA: 4
HBD: 0
Rotatable Bonds: 3
TPSA: 73.12
cLogP: 2.44
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C1N(Cc2ccc(Cl)cc2Cl)CCN1c1cncc2ccccc12

JUL-TUD-06b2044f-112
0.362

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COc1ncncc1N1CCN(Cc2cc(Cl)cc(Cl)c2OC)C1=O

JUL-TUD-06b2044f-81
0.320

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O=C1N(Cc2ccccc2Cl)CCN1c1cncc2ccc(Cl)cc12

JUL-TUD-06b2044f-111
0.309

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Cn1cnnc1SCc1ccc(C#N)cc1Cl

MAR-TRE-1c920f6f-22
0.298

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N#Cc1ccc(CSc2nc3ccccc3o2)c(Cl)c1

MAR-TRE-14ce9fd6-24
0.275

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O=C1N(Cc2cc(Cl)ccc2Cl)CCN1c1cnnc2c(F)cccc12

JUL-TUD-06b2044f-110
0.270

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N#Cc1ccc(Cl)c(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-84
0.270

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Cn1c(SCc2ccc(C#N)cc2Cl)nc2ccccc21

MAR-TRE-14ce9fd6-58
0.269

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Cn1cnc2c(N3CCN(Cc4cc(Cl)c(Cl)cc4F)C3=O)cncc21

JUL-TUD-06b2044f-92
0.257

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CN1CC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-72
0.257

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COc1ccc(Cl)cc1N1CCN(Cc2cc(=O)[nH]c3ccccc23)C1=O

JAG-UCB-c37fbdcd-1
0.255

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O=C1N(Cc2cccc(Cl)c2)CCN1c1nccc2[nH]ncc12

ALP-POS-91609ae9-3
0.252

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CCCc1ccc(C#N)cc1Cc1ccc2c(c1)C(=O)CC2

MAK-UNK-516d8086-26
0.240

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Cc1ccncc1C1C(=O)N(c2cccc(C#N)c2)CCN1C(=O)CCl

MIC-UNK-df342a3f-2
0.236

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CS(=O)(=O)NCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-1
0.235

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N#Cc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1Cl

MAR-TRE-8190bb11-60
0.233

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N#Cc1cccc(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)c1

MAR-TRE-9d18ae8c-92
0.232

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N#Cc1ccnc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-c317dd82-28
0.231

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O=C(Nc1ccccc1CN1CCNC1=O)c1cncnc1

MAR-TRE-66ac689e-40
0.229

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N#Cc1cccc(N2CCN(C(=O)CCl)C(c3cccnc3)C2=O)c1

MIC-UNK-df342a3f-1
0.229

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Cc1nnc(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)s1

SAD-SAT-f25ee457-9
0.229

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Cc1ccc(C#N)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-69
0.228

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CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)[N+]C2

MAK-UNK-516d8086-13
0.228

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Cc1ccncc1N1CCN(c2cccc(Cl)c2)C1=O

JAG-UCB-cedd89ab-1
0.226

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N#Cc1cnc(NCCl)c(Cc2ccc3c(c2)C(=O)NC3)c1

MAK-UNK-516d8086-10
0.225

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CCCc1ccc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-16
0.222

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Cc1cc(N2CCNC(=O)C2)ccc1CNC(=O)c1cncnc1

MAR-TRE-8190bb11-27
0.221

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CN1CCC(O)CC1

TRY-UNI-9f475305-1
0.220

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N#Cc1cccc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-9
0.220

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

MAR-TRE-e82e6c98-19
0.220

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O=C1N(c2ccccc2)CCN1c1cccnc1

DAR-DIA-fc970077-1
0.220

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Cc1ccncc1N1C(=O)CCN(c2cccc(Cl)c2)C1=O

PET-UNK-5eca9d1d-3
0.219

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-4
0.219

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

BRU-LEF-ae0885ba-1
0.219

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

PAU-UNI-52c0427f-1
0.219

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O=C1C2CC=CCC2C(=O)N1c1cncnc1

MAR-TRE-85681e92-62
0.218

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CCNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)CC2

MAK-UNK-516d8086-5
0.218

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Nc1cc2c(cn1)N(Cc1cc(O)ccc1O)CCN2C(=O)CCl

NEH-REV-107bcf72-1
0.218

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CCCc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)CC2

MAK-UNK-516d8086-32
0.218

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C[C@H](O)N1CCN(Cc2cc(C#N)cnc2[NH])CC1

JOH-UNK-14e6adc5-6
0.217

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CCNc1ncc(C#N)cc1CN1CC2(C1)CN(C(C)=O)C2

JAN-GHE-fd8d85a5-4
0.216

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O=C(NCc1ccccc1CN1CCCC1=O)c1cncnc1

MAR-TRE-66ac689e-29
0.216

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CC(=O)Nc2cccnc2)c1

SAD-SAT-f25ee457-3
0.216

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CNC(=O)N1CCOCC1

PET-SGC-276eba5a-1
0.216

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CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCCCC1

PET-SGC-0ecb2cfe-1
0.216

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O=C1CCN(c2cccc(Cl)c2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-2
0.215

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CCNc1ncc(C#N)cc1CN1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-1
0.215

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

TAM-UNI-d1c3dd9f-1
0.215

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-16
0.215

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CC(=O)NCc1cc(C#N)ccc1CNC(=O)N1CCOCC1

WIL-LEE-1f71e281-1
0.214

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O=c1c(Cl)cn(C2CC(O)C(CO)O2)c(=O)n1-c1cncnc1

MAR-TRE-85681e92-5
0.214

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O=C1c2ccccc2S(=O)(=O)N1c1cncnc1

MAR-TRE-85681e92-63
0.214

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O=c1cc(-c2ccncc2)nc(-c2ccc(CN3CCN(CCO)CC3)cc2)[nH]1

MAR-TRE-c8530538-62
0.214

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O=C(NCc1cc(O)ccc1Cl)c1cncnc1

MAR-TRE-be9ff7d2-90
0.213

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O=C(c1cncc2ccc(F)cc12)N1CCN(Cc2ccc(Cl)cc2Cl)CC1

JUL-TUD-06b2044f-72
0.213

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O=C(NCc1ccc(CN2CCNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-26
0.213

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CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCOCC1

SCO-VAN-260d9628-4
0.212

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CC(=O)N1CCN(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)CC1

JAN-GHE-fd8d85a5-12
0.212

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N#Cc1cnc(N)c(CN2CCC(O)CC2)c1

MAR-UNI-9d4da90d-6
0.211

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N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccc(F)cc34)CC2)cc1

MAT-POS-590ac91e-59
0.211

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O=C(CN1CCN(Cc2ccc(Cl)c(Cl)c2)C1=O)Nc1cncc2c1CCN2

JUL-TUD-06b2044f-67
0.211

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Cc1noc(C)c1CN1C(=O)C(=O)c2cc(C#N)ccc21

MAD-UNK-521a29d8-1
0.211

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N#Cc1cnc(N)c(Cc2ccc3c(c2)C(=O)NC3)c1

MAK-UNK-516d8086-2
0.210

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CCNc1ncc(C#N)cc1CC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-6
0.210

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O=C(CN1CCN(c2ccc3c(c2)OCO3)C1=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-28
0.209

View
O=C1N(CCC2CCc3cc(Cl)c(Cl)cc3C2)CCN1c1cncc2ccccc12

JUL-TUD-06b2044f-89
0.209

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O=C1NC(=S)NC(=O)C1CCCCCC1C(=O)NC(=S)N(c2cncnc2)C1=O

MAR-TRE-85681e92-26
0.208

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O=C1NC(=O)C(c2ccccc2)(c2cccc(O)c2)N1c1cncnc1

MAR-TRE-85681e92-80
0.208

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N#Cc1cc(NC(=O)Cc2cncnc2)cc(OC2CC(=O)N2)c1

TRY-UNI-bbd40bb4-1
0.208

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Cc1ccncc1-c1cc(C#N)cn(-c2cccc(Cl)c2)c1=O

ADA-UCB-6c2cb422-6
0.208

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CNc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-1
0.208

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COc1cc(Cl)c(Cl)cc1CN1CCC(Cc2cccnc2)C1=O

JUL-TUD-06b2044f-78
0.208

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCC(O)CC2)c1

SAD-SAT-f25ee457-4
0.208

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-25
0.207

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

BEN-DND-61647d40-8
0.207

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N#Cc1cc(Cl)cc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-2
0.207

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N#Cc1ccc(CN2C(=O)C(=O)c3cccc(Br)c32)c(F)c1

LOR-NOR-30067bb9-10
0.206

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Cc1nc(N)sc1CN1CCN(Cc2cccc(Cl)c2)C1=O

ALP-POS-91609ae9-2
0.206

View
O=C(NCc1ccc(CN2CCCC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-21
0.206

View
O=c1c2cc(F)c(Cl)cc2n(-c2ccccc2)c(=O)n1-c1cncnc1

MAK-UNK-9e4a73aa-15
0.206

View
CCNc1ncc(C#N)cc1Cc1cnc2c(c1)C(=O)NC2

MAK-UNK-516d8086-21
0.206

View
CCNc1ncc(C#N)cc1CCN[C@H]1CN(C(C)=O)CCN1S(=O)(=O)c1cccc(Cl)c1

BEN-DND-362d364a-3
0.205

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CC1NCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-5
0.205

View
CCNc1ccc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-2
0.204

View
O=C(CN1CCNCC1=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-44
0.204

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CCNc1ncc(C#N)cc1CN1CCC(O)CC1

JAN-UNI-2e92c4b1-3
0.204

View
CCNc1ncc(C#N)cc1CN1CCC(O)CC1

PET-SGC-39d74636-2
0.204

View
CC(=O)Nc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-18
0.204

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CNC(=O)c1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-17
0.204

View
CCCc1ncc(C#N)cc1Cc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-8
0.204

View
CCNc1ncc(C#N)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-22
0.204

View
C=CC(=O)N(C(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1)c1cncnc1

TRY-UNI-69298daf-4
0.204

View
N#Cc1c(F)ccc(CC(=O)NCc2ccc(Cl)c(F)c2-n2cncn2)c1Cl

JUL-TUD-06b2044f-149
0.204

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CS(=O)(=O)NCCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-3
0.204

View
CN(c1ccc(C#N)cn1)C1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-8
0.202

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O=C(Cc1cncnc1)Nc1cccc(N2CCC2)c1

SAD-SAT-24589cd1-2
0.202

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O=C(NS(=O)(=O)c1cc(Cl)c(F)c(C(=O)O)c1)c1cncnc1

MAR-TRE-a9136c7b-15
0.202

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O=C1N(c2cccc(Cl)c2)CCN1c1cncc2ccccc12

PET-UNK-7be94445-2
0.202

View
Cc1ccncc1N(CC#N)C(=O)Cc1cccc(Cl)c1

PET-UNK-bbe8d7ff-2
0.202

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N#Cc1ccc(Nc2cncc(NC(=O)Nc3ccccc3)c2)nc1

MAK-UNK-30aad1f1-16
0.202

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Discussion:

Contributor: Julien Hazemann, TU-Dortmund & Idorsia Pharmaceuticals Ltd - Wed, 14 Jul 2021 12:04:53 +0000