Molecule Details

RAF-UNK-26121f85-9 View Submission
Fc1cccc(CNC(c2ccco2)C2OCCC23CCN(c2cnccn2)C3)c1
Molecular Properties
SMILES:
Fc1cccc(CNC(c2ccco2)C2OCCC23CCN(c2cnccn2)C3)c1
MW: 408.2
Fraction sp3: 0.39
HBA: 6
HBD: 1
Rotatable Bonds: 6
TPSA: 63.42
cLogP: 3.73
Covalent Warhead: ✗
Covalent Fragment: ✗

c1cnc(N2CCC3(CCOC3)C2)cn1

AAR-POS-0daf6b7e-27

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Fc1cccc(CNCc2ccc(C3COCC34CCN(c3cnccn3)C4)o2)c1

RAF-UNK-26121f85-4
0.479

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Fc1cccc(C(NCc2ccco2)C2N(c3cnccn3)CCC23CCOC3)c1

RAF-UNK-26121f85-2
0.384

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Fc1cccc(C(NCc2ccco2)C2CC3(CCOC3)CN2c2cnccn2)c1

RAF-UNK-26121f85-5
0.349

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Fc1cccc(CNCc2ccco2)c1C1CN(c2cnccn2)CC12CCOC2

RAF-UNK-26121f85-1
0.321

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Fc1cccc(CNCc2ccc(-c3cncc(N4CCC5(CCOC5)C4)n3)o2)c1

RAF-UNK-26121f85-7
0.316

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Fc1cc(CNCc2ccco2)ccc1C1CC2(CCOC2)CN1c1cnccn1

RAF-UNK-26121f85-8
0.313

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Fc1cccc(CNCc2ccco2)c1

AAR-POS-0daf6b7e-36
0.280

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c1cnc(N2CCC3(CCOC3)C2)cn1

AAR-POS-0daf6b7e-27
0.279

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O=C(Cn1cccn1)N1CCO[C@@H](CNCc2cccc(F)c2)C1

SAD-SAT-f25ee457-1
0.270

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCN(c2ccccc2)CC1

ALP-POS-b0bc6a46-28
0.262

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCN(c2ccccc2)CC1

ALP-POS-02c6a514-47
0.262

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)[C@H]1C[C@H](c2cc(F)cc(F)c2)C1

ALP-POS-b0bc6a46-21
0.259

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)[C@H]1C[C@H](c2cc(F)cc(F)c2)C1

ALP-POS-02c6a514-36
0.259

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCCC(c2ccc(F)c(F)c2)C1

ALP-POS-b0bc6a46-26
0.257

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCCC(c2ccc(F)c(F)c2)C1

ALP-POS-02c6a514-42
0.257

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O=C(NCc1cccc(F)c1)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-21
0.252

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Fc1cc(CNCc2ccco2)ccc1-c1cncc(N2CCC3(CCOC3)C2)n1

RAF-UNK-26121f85-6
0.250

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N#Cc1nnc(N2CC(F)=CCC23CC2(CCN(c4cnccn4)C2)CO3)s1

MAK-UNK-987948f6-13
0.250

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CC1CC(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)CCO1

ALP-POS-ced8ea4d-43
0.248

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Fc1cc(CNCc2ccco2)cc(-c2cncc(N3CCC4(CCOC4)C3)n2)c1

RAF-UNK-26121f85-3
0.248

View
CCOC1CC2(C1)CC2N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-02c6a514-4
0.248

View
CCOC1CC2(C1)CC2N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-b0bc6a46-4
0.248

View
CCOC1CC(CO)(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1(C)C

ALP-POS-02c6a514-24
0.246

View
CCOC1CC(CO)(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1(C)C

ALP-POS-b0bc6a46-15
0.246

View
Cc1nnc(N2CC(F)=CCC23CC2(CCN(c4cnccn4)C2)CO3)s1

ABI-SAT-62b2a540-1
0.246

View
CC1CC(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)CCO1

ALP-POS-e980f4ea-43
0.245

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)nc1

ALF-EVA-46063d6e-1
0.245

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(CCc1cccc(Cl)c1)C(=O)c1ccco1

MIC-UNK-8686cf1d-9
0.244

View
CCN(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

KHR-WEI-75c61062-1
0.244

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1COc2c(Cl)cccc2C1

MIC-UNK-8686cf1d-5
0.243

View
CC1CC(CCN(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)CC(C)(C)C1

ALP-POS-02c6a514-1
0.241

View
CC1CC(CCN(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)CC(C)(C)C1

ALP-POS-b0bc6a46-1
0.241

View
CC1CC(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)CCO1

BRU-THA-92256091-29
0.241

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1COc2ccc(Cl)cc2C1

MIC-UNK-8686cf1d-1
0.240

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCOC1

ALP-POS-ced8ea4d-66
0.239

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cnccn2)cc1

ALP-POS-d0876c20-21
0.239

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)nc1

PET-UNK-48ab5cd7-4
0.239

View
CC(=O)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-38
0.239

View
CC(=O)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-b0bc6a46-23
0.239

View
CC1(c2ccc(N(C(=O)c3ccco3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2)CC1

PET-UNK-48ab5cd7-5
0.237

View
CC(C)(C)c1ccc(N(C(=O)c2ccnc(N3CCOCC3)n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-19
0.237

View
CN(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

KHR-WEI-75c61062-2
0.236

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cnccc2C2CC2)cc1

MIC-UNK-9ffaa625-1
0.236

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCCOC1

ALP-POS-ced8ea4d-14
0.236

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCc2c(Cl)cccc2C1

MIC-UNK-8686cf1d-8
0.235

View
O=C(CC1CS(=O)(=O)C=N1)NCc1cccc(F)c1

MAK-UNK-942dcb71-4
0.235

View
CC(=O)c1ccc(N(C(=O)C2CCCO2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-780445ae-10
0.234

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1cccc(CSC2CCOCC2)c1

ALP-POS-02c6a514-21
0.233

View
O=S(=O)(NCCc1ccccc1)C(Cc1cccc(F)c1)Cc1ccco1

SUG-SAT-4be79373-2
0.233

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1cccc(CSC2CCOCC2)c1

ALP-POS-b0bc6a46-13
0.233

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCC2(CCO2)CC1

ALP-POS-ced8ea4d-56
0.233

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C2CCCC2)cc1

ALP-POS-b0bc6a46-5
0.232

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C2CCCC2)cc1

ALP-POS-02c6a514-5
0.232

View
Cn1c(=O)c(=O)n(CC(=O)NCc2cccc(F)c2)c2cccnc21

MAR-TRE-4b834d9a-2
0.232

View
Fc1cccc(CNCc2ccco2)c1-c1cnc(N2CCC3(CCOC3)C2)cn1

RAF-UNK-26121f85-10
0.232

View
Cc1nnc(N2CC(F)=CC(C(=O)NC(CC(N)=O)C(=O)NCC#CBr)C23CC2(CCN(c4cnccn4)C2)CO3)s1

ABI-SAT-62b2a540-2
0.232

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@]2(C(=O)NCCc3cccc(F)c3)CCCc3ccncc32)cc1

MIC-UNK-8849923c-2
0.231

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCOC1

BRU-THA-92256091-1
0.231

View
CC(C)(C)c1cnc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)s1

ALP-POS-b0bc6a46-12
0.230

View
CC(C)(C)c1cnc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)s1

ALP-POS-02c6a514-20
0.230

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ALP-POS-02c6a514-44
0.230

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(Cl)c(Cl)c1

DAR-DIA-48c639f7-17
0.230

View
Cc1ccncc1[C@@H](C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

PAU-WEI-df8f33bc-2
0.230

View
CCn1c(=O)c(=O)n(CC(=O)NCc2cccc(F)c2)c2cccnc21

MAR-TRE-4b834d9a-25
0.230

View
Nc1ccc2[nH]c(C(=O)N(C(=O)c3ccco3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2c1

ALP-POS-02c6a514-10
0.230

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@]2(C(=O)NCCc3cccc(F)c3)CCc3ccncc32)cc1

MIC-UNK-8849923c-1
0.229

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCCOC1

BRU-THA-92256091-10
0.229

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCc2ccc(Cl)cc2C1

MIC-UNK-8686cf1d-4
0.228

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

LON-WEI-2e27a2e5-1
0.228

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

MAT-POS-f2460aef-1
0.228

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

MAT-POS-f2460aef-2
0.228

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCC2(CCO2)CC1

ALP-POS-e980f4ea-56
0.228

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1Cc2ccc(Cl)cc2C1

MIC-UNK-8686cf1d-3
0.228

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1C1CCC1)C(=O)c1ccco1

ALP-POS-b0bc6a46-10
0.228

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1C1CCC1)C(=O)c1ccco1

ALP-POS-02c6a514-16
0.228

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(-c2cnc(Cl)s2)cc1

DAR-DIA-48c639f7-7
0.228

View
O=C(Cn1c(=O)n(C2CCCC2)c2ncccc21)NCc1cccc(F)c1

MAR-TRE-04c86cea-72
0.227

View
CC(C)(C)c1ccc(N(C(=O)c2cn(CCN3CCOCC3)nn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-11
0.227

View
O=S(=O)(NCCc1ccccc1)C(NCc1ccco1)c1cccc(F)c1

SUG-SAT-4be79373-4
0.226

View
O=S(=O)(NCCc1ccccc1)c1ccc(CNCc2cccc(F)c2)o1

SUG-SAT-4be79373-3
0.226

View
O=c1c2ncccc2n(Cc2cccc(F)c2)c(=O)n1Cc1ccc2c(c1)OCO2

MAR-TRE-b77b7921-12
0.226

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc2nonc2c1

ALP-POS-02c6a514-7
0.225

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc2nonc2c1

ALP-POS-b0bc6a46-6
0.225

View
CCC1(CC)C(OC)C(C)C1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-b0bc6a46-9
0.225

View
CCC1(CC)C(OC)C(C)C1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-02c6a514-15
0.225

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCOC1

ALP-POS-e980f4ea-66
0.225

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCC2OCCC2C1

ALP-POS-ced8ea4d-60
0.225

View
CNC(=O)NCc1cc(C(C)(C)C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C

MIC-UNK-96659df2-4
0.225

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1Cc2cccc(Cl)c2C1

MIC-UNK-8686cf1d-7
0.224

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(-c2ccc(Cl)s2)cc1

DAR-DIA-48c639f7-4
0.224

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(-c2ncc(Cl)o2)cc1

DAR-DIA-48c639f7-6
0.224

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCC2(CCO2)CC1

BRU-THA-92256091-49
0.224

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1cccc(C2COC2)c1

ALP-POS-ced8ea4d-59
0.224

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1ccco1

ALP-POS-b0bc6a46-2
0.224

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1ccco1

ALP-POS-02c6a514-2
0.224

View
O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)NCc3cccc(F)c3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-17
0.224

View
O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1cccc(F)c1

MAR-TRE-f6f5f473-45
0.224

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2)cc1

DAR-DIA-48c639f7-1
0.224

View
CCC(=O)NCc1cc(C(C)(C)C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C

MIC-UNK-96659df2-2
0.224

View
CC(=O)Nc1ccc(OCC(=O)NCc2cccc(F)c2)nc1

MAR-TRE-4b834d9a-75
0.223

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Discussion:

Contributor: Rafat Kabir - Thu, 21 May 2020 15:13:51 +0000