Molecule Details

UNK-CYC-68f84b31-57 View Submission
CC(C)COc1cn(-c2ccccc2)nc1C(=O)N1CC(F)CC1C#N
Molecular Properties
SMILES:
CC(C)COc1cn(-c2ccccc2)nc1C(=O)N1CC(F)CC1C#N
MW: 356.16
Fraction sp3: 0.42
HBA: 5
HBD: 0
Rotatable Bonds: 5
TPSA: 71.15
cLogP: 2.98
Covalent Warhead: ✗
Covalent Fragment: ✗
Order Status
Shipped: 2021-05-12

N-C-Hal or cyano methyl

Cc1cn(-c2c(F)cccc2F)nc1C(=O)N1CC(F)CC1C#N

UNK-CYC-68f84b31-5
0.457

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N#CC1CC(F)CN1C(=O)[C@@H]1CCO[C@H]1c1ccccc1

UNK-CYC-68f84b31-2
0.337

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N#CC1CC(F)CN1C(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-19
0.333

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N#CC1CC(F)CN1C(=O)[C@@H]1CCO[C@H]1c1cnn(Cc2ccccc2)c1

UNK-CYC-68f84b31-21
0.321

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CC(C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1coc(C#N)c1)n1cccn1

UNK-CYC-68f84b31-88
0.267

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CCC(O)C(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1coc(C#N)c1

UNK-CYC-68f84b31-87
0.265

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O=C(Nc1ccn(-c2ccccc2)n1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-22
0.264

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CC(C)CCNC(=O)c1nc(Cc2ccccc2)n(-c2ccccc2)n1

AAR-UNI-c25c2f1e-23
0.255

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N#Cc1cnn(-c2cccc(C(=O)N3C[C@@H](F)C[C@@H]3C(F)(F)F)c2)c1N

UNK-CYC-68f84b31-11
0.250

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CC(C)(C)OC(=O)N[C@@H]1CCCCC[C@@H]1C(=O)N1CC(F)CC1C#N

UNK-CYC-68f84b31-82
0.250

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CCC(C)C(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1ccc(C#N)[nH]1

UNK-CYC-68f84b31-20
0.250

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CC(C)(C)OC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-28
0.248

View
O=C(CCl)NCc1cnn(-c2ccccc2)c1

MAR-TRE-6a44bbf2-70
0.237

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O=C(c1cc(=O)[nH]c2ccccc12)N1CC2CC1CN2c1ccccc1

MAK-UNK-df1a028e-3
0.236

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CCOC(=O)[C@@H]1C[C@H](F)CN1C(=O)c1ccc(=O)n(-c2cnn(C)c2)c1

UNK-CYC-68f84b31-63
0.235

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CC(C)Cn1cc(NC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-107
0.233

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CC(C)Cn1cc(NC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-54
0.233

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CC(C)Cn1cc(NC(=O)NC2=NN(c3ccccc3)CC2)c2ccccc2c1=O

MAT-POS-af71705c-2
0.233

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CC(C)Cn1cc(NC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2c1=O

LON-WEI-4d77710c-54
0.233

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CC(N)c1cn(-c2ccccc2)nn1

MAT-POS-162a9720-1
0.230

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O=C(NCCc1c(F)cccc1F)NCc1cnn(-c2ccccc2)c1

AAR-UNI-c25c2f1e-49
0.227

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CN(Cc1ccccc1)C1CCCN(C(=O)Cn2nc3ccccc3n2)C1

MAT-POS-ea426761-98
0.227

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C=CC(=O)N(CC)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1C#N

ABI-SAT-ddc50085-1
0.225

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O=C(Nc1ccn(-c2ccccc2)n1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-12
0.224

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CCOC(=O)c1ccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)cc1

LON-WEI-4d77710c-74
0.223

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CCOC(=O)c1ccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)cc1

LON-WEI-5e7d1b3e-74
0.223

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CC(C)Cn1cc(NC(=O)N2CCC(c3ccccc3)C2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-34
0.222

View
CC(C)Cn1cc(NC(=O)N2CCC(c3ccccc3)C2)c2ccccc2c1=O

MAT-POS-b5746674-101
0.222

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CC(C)Cn1cc(NC(=O)N2CCC(c3ccccc3)C2)c2ccccc2c1=O

LON-WEI-4d77710c-34
0.222

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N#Cc1ccc(C(=O)N2C[C@@H](F)C[C@H]2CNC(=O)C2CCCC2O)[nH]1

UNK-CYC-68f84b31-86
0.221

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CCC(NC(=O)c1cccc(-n2ncc(C#N)c2N)c1)C1CN(Cc2ccccc2)CCO1

UNK-CYC-68f84b31-55
0.218

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N#Cc1cc(C(=O)N2C[C@@H](F)C[C@H]2CNC(=O)C2CCCC2O)co1

UNK-CYC-68f84b31-85
0.217

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CC(C)Cn1cc(NC(=O)Nc2ccc(N3CCC(C)CC3)cc2)c2ccccc2c1=O

MAT-POS-2492181e-8
0.217

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O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2/C=N/c2ccccc2O)cc1

TER-UNK-b9d4d16f-5
0.216

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CN(C(=O)C1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-3e0761f8-8
0.216

View
CC(C)Cn1cc(NC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-110
0.216

View
N#Cc1cnn(-c2cccc(C(=O)NC(CCc3ccccc3)C(F)(F)F)c2)c1N

UNK-CYC-68f84b31-3
0.215

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CC(NC(=O)Cn1nnnc1CN1CCCCCC1)c1cnn(-c2ccccc2)c1

MAT-POS-ea426761-78
0.215

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N#Cc1ccc(C(=O)N2C[C@@H](F)C[C@H]2CNC(=O)c2cnco2)[nH]1

UNK-CYC-68f84b31-23
0.214

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CS(=O)(=O)N1C2CC(C1c1ccccc1)N(C(=O)CCl)C2

MAK-UNK-df1a028e-7
0.214

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N#Cc1c(NC(=O)CSc2ncn(-c3ccccc3)n2)sc2c1CCCC2

MAR-TRE-14ce9fd6-67
0.213

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Cc1ccccc1NC(=O)CC1SC(=O)N(c2ccccc2)C1=O

LON-WEI-4d77710c-75
0.213

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Cc1ccccc1NC(=O)CC1SC(=O)N(c2ccccc2)C1=O

LON-WEI-5e7d1b3e-75
0.213

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C=CC(=O)N1CCN(C(C)CCc2ccccc2)CC1

MAK-UNK-10dfa458-9
0.212

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CC(CC(=O)OCc1ccccc1)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-6
0.211

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COc1ccnc(CC2CCN(C(C)=O)CC2)c1OC

JON-UNI-bb9dc649-9
0.210

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CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H](O)C2

MAR-TRE-fffca54f-90
0.210

View
O=C(CC1CN(c2ccccc2)C(=O)N1c1cccnc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

ZAC-MCD-b48cf8fd-1
0.209

View
Cc1cc(C)c(C)c(S(=O)(=O)N2CC3CC2CN3C(=O)c2cc(=O)[nH]c3ccccc23)c1C

MAK-UNK-df1a028e-2
0.208

View
CC(OC(=O)c1nn(-c2ccccc2C(F)(F)F)cc1O)C(=O)Nc1cc(Cl)ccc1C#N

UNK-CYC-68f84b31-35
0.208

View
CC(C)Cn1cc(NC(=O)NC2CCCCCC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-27
0.207

View
CC(C)Cn1cc(NC(=O)NC2CCCCCC2)c2ccccc2c1=O

LON-WEI-4d77710c-27
0.207

View
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1C

KRI-MAR-d2e3ef86-4
0.207

View
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1C

MAT-POS-916a2c5a-3
0.207

View
C=CC(=O)N(CC)CC(=O)N1CCN(S(=O)(=O)C2C=CC=C2C(F)(F)F)CC1C#N

ABI-SAT-ddc50085-2
0.207

View
CC(C)NC(=O)OCC1CCCCN1C(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-47
0.206

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NC(=O)c1cccc(CNC(=O)NCc2cnn(-c3ccccc3)c2)c1

AAR-UNI-c25c2f1e-25
0.205

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N#CC(C(=O)Nc1ccccc1)C(=O)c1nn(-c2cccc(F)c2)ccc1=O

JAN-GHE-4287bd1a-3
0.205

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CC(C)Cn1cc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-105
0.205

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CC(C)Cn1cc(NC(=O)NC2CCCc3ccccc32)c2ccccc2c1=O

LON-WEI-4d77710c-42
0.205

View
CC(C)Cn1cc(NC(=O)NC2CCCc3ccccc32)c2ccccc2c1=O

LON-WEI-5e7d1b3e-42
0.205

View
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccncc1

ARI-TAT-5792557e-19
0.204

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O=C(NCc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-2
0.204

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N#CC1CN(C(=O)c2ccco2)CCN1C(=O)CCl

MAK-UNK-987948f6-9
0.204

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CS(=O)(=O)N(CCc1ccccc1)CC1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-48
0.204

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O=C(CSc1ncn(-c2ccccc2)n1)Nc1cccc2ccccc12

AAR-UNI-c25c2f1e-55
0.204

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O=C(NCC(O)Cn1ccnn1)c1ccccc1OC1CCC1

BAR-COM-4e090d3a-34
0.204

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CN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-27
0.202

View
CCS(=O)(=O)CC(C)NC(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-26
0.202

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Nc1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cn1

MAR-TRE-74c6519b-24
0.202

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COC(=O)C1CC(Cc2cccc(C#N)c2)CCN1C(=O)CCl

MAK-UNK-10dfa458-42
0.202

View
O=C(Nc1ccccc1)C1CC2CC1CN2C(=O)C(Cl)Cc1cccnc1

MAK-UNK-10799360-24
0.202

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

MIC-UNK-df342a3f-2
0.202

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Cc1cc(/C=C(/C#N)C(=O)OCC(=O)NC(C)C)c(C)n1-c1cccc(C(F)(F)F)c1

UNK-CYC-68f84b31-49
0.202

View
CC(C(=O)NS(=O)(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1)n1cnc(C#N)n1

MAT-POS-a3f7f96a-4
0.202

View
CC(C)CC(COC[C@H]1CC[C@@H](CNC(=O)c2ccn(C)n2)O1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)[C@@H](C)O

PAU-UNI-6d15a9f5-7
0.201

View
CC(C)Cn1cc(NC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-99
0.200

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COCCCN(C(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12)C(C)c1ccncc1

MAT-POS-b5746674-106
0.200

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

MAK-UNK-9955b1f3-12
0.200

View
N#CC(Cc1ccccc1)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-41
0.200

View
COC(=O)C(Cc1ccccc1)C(C)NC(=O)C(C)n1ccnc1

BAR-COM-4e090d3a-36
0.200

View
O=C(CCl)NCCc1cnn(-c2ccccc2)c1

MAR-TRE-6a44bbf2-44
0.200

View
COc1ccc(NC(=O)CSc2ncc3c(c2C#N)CCC3)cc1

MAR-TRE-a3327163-71
0.198

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C[C@H](N[C@@H](CCc1ccccc1)C(=O)OCS)C(=O)N1CCC[C@H]1C(=O)O

DAV-UNI-bdcebb58-4
0.198

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COC(=O)c1sccc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

LON-WEI-4d77710c-56
0.198

View
COC(=O)c1sccc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

LON-WEI-5e7d1b3e-56
0.198

View
N#Cc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

ERI-UCB-a0b0dbcb-3
0.198

View
Cc1cn(C2CC(F)C(CO)O2)c(=O)n(-c2cncnc2)c1=O

MAR-TRE-85681e92-11
0.198

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CC(CCc1ccccc1)N1CC2CC1CN2C(=O)CCl

MAK-UNK-df1a028e-4
0.198

View
CCNc1ncc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-1
0.198

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C=CC(=O)N1CCN(S(C)(=O)=O)CC1c1ccccc1

NAU-LAT-f723e322-4
0.198

View
CC(C)(C)C(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-12
0.198

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C=CC(=O)N1C[C@H]2CN(S(=O)(=O)c3c(F)cccc3OCCCNc3ccc(C#N)cn3)C[C@H]2C1

JAN-GHE-bf40f168-3
0.197

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C=CC(=O)N1C[C@H]2CN(S(=O)(=O)c3ccccc3-c3ccc(Nc4ccc(C#N)cn4)cc3)C[C@H]2C1

JAN-GHE-bf40f168-4
0.197

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COc1ccccc1OCC(NC(=O)c1cc(=O)[nH]c2ccccc12)N1CCC1

DAR-DIA-8e329c92-5
0.197

View
O=C(CCl)N1CC2CC1CC2c1nc(-c2cccnc2)nc2ccccc12

MAK-UNK-5d2caa6f-11
0.197

View
CN1CCN(C(=O)C(COC(=O)c2ccccc2)c2c[nH]c3ncccc23)CC1

NIC-BIO-2722da07-2
0.197

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CC1CN(c2cnc(C#N)c(C(=O)Nc3ccccc3)c2)CCO1

JOH-UNI-522b0723-11
0.197

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CCC(C)N(CC(=O)OC)C(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-61
0.197

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COc1ccc(NS(=O)(=O)c2cn(CC(C)C)c3ncccc23)cc1F

MAR-TRE-3159af1a-57
0.197

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Discussion:

Contributor: UNK, Cyclica - Sun, 16 May 2021 03:20:21 +0000