Molecule Details

CHE-UNK-35529387-2 View Submission
C=CC(=O)c1cc(NCC(=O)NCCc2cccc(F)c2)cc2cc[nH]c12
Molecular Properties
SMILES:
C=CC(=O)c1cc(NCC(=O)NCCc2cccc(F)c2)cc2cc[nH]c12
MW: 365.15
Fraction sp3: 0.14
HBA: 3
HBD: 3
Rotatable Bonds: 8
TPSA: 73.99
cLogP: 3.45
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter44_michael_acceptor2

Ketone

anthranil_one_A(38)

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

MAT-POS-f2460aef-1

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ccc12

ALP-POS-c59291d4-5

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C=CC(=O)c1c(NCC(=O)NCCc2cccc(F)c2)ccc2cc[nH]c12

CHE-UNK-35529387-1
0.560

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cncc(Cl)c1

LON-WEI-babf2c61-11
0.325

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

LON-WEI-babf2c61-10
0.322

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C)c1

LON-WEI-babf2c61-13
0.322

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cncc(O)c1

LON-WEI-babf2c61-12
0.319

View
C=CC(=O)c1ccncc1[C@@H](C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

CHE-UNK-ae827f53-1
0.315

View
O=C(CCl)Nc1nc2c(C(=O)NCCc3cccc(F)c3)cccc2s1

WAL-WAB-df110a02-1
0.314

View
C=CC(=O)N(Cc1cccc(Cl)c1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C

MAT-POS-c0143b99-1
0.310

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(Cl)c1

LON-WEI-babf2c61-1
0.310

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

LON-WEI-adc59df6-47
0.307

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@@H](C(=O)NCCc1cccc(F)c1)c1cccnc1

LON-POS-586a7c45-1
0.307

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)NCCc1cccc(F)c1)c1cccnc1

PAU-WEI-5b8d5051-1
0.307

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C)c1

LON-WEI-babf2c61-2
0.307

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(O)c1

LON-WEI-babf2c61-4
0.304

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C#N)c1

LON-WEI-babf2c61-14
0.303

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

KHR-WEI-75c61062-1
0.303

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(Cl)c1

LON-WEI-babf2c61-5
0.297

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

CHE-UNK-ae827f53-2
0.296

View
CC(C)(C)c1ccc(N(C(=O)c2c[nH]c(=O)cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-33
0.295

View
COc1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-e980f4ea-19
0.294

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

LON-WEI-babf2c61-9
0.293

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C)c1

LON-WEI-babf2c61-6
0.293

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cccnc1)C(=O)c1cnc[nH]1

ALP-POS-e980f4ea-7
0.289

View
COc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-19
0.289

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C#N)c1

LON-WEI-babf2c61-3
0.289

View
COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-37
0.288

View
COc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-b0bc6a46-22
0.288

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(O)c1

LON-WEI-babf2c61-8
0.288

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cccnc1)C(=O)c1c[nH]cn1

BRU-THA-92256091-11
0.287

View
CC(C)Oc1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-e980f4ea-12
0.287

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1cc[nH]n1)c1csc(C(C)(C)C)n1

ALP-POS-780445ae-3
0.283

View
CS(=O)(=O)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-e980f4ea-9
0.283

View
CC(C)Oc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-17
0.282

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

DAR-DIA-48c639f7-16
0.282

View
Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ncc[nH]1)c1ccc(C(C)(C)C)cc1

ALF-EVA-719172df-5
0.282

View
CC(C)(C)c1ccc(N(C(=O)C2CCCN2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-51
0.282

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

KHR-WEI-75c61062-2
0.282

View
C=CC(=O)NC(=O)CNc1cc(F)cc(Cc2nc(NCC)ccc2F)c1

BEN-VAN-ed886787-4
0.282

View
CC(C)(C)c1ccc(N(C(=O)c2ncc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-46
0.281

View
CC(C)(C)c1ccc(N(C(=O)c2cn[nH]c2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

MAT-POS-f2460aef-5
0.281

View
CC(C)(C)c1ccc(N(C(=O)c2nc(=O)[nH][nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-6
0.281

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2ccccc2)cc1

MAT-POS-02ae579f-1
0.281

View
CNC(=O)Nc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

WIL-UNI-354943b6-5
0.280

View
Cc1cnncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1

ALF-EVA-46063d6e-2
0.280

View
CS(=O)(=O)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-15
0.279

View
CCOc1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-e980f4ea-67
0.279

View
COCc1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-e980f4ea-52
0.279

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

DAR-DIA-48c639f7-15
0.279

View
COCc1csc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n1

ALP-POS-e980f4ea-34
0.278

View
COc1cc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1S(=O)(=O)N(C)C

ALP-POS-e980f4ea-50
0.277

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc(OC(F)F)cc1

ALP-POS-e980f4ea-51
0.276

View
CCOc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-18
0.276

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C#N)c1

LON-WEI-babf2c61-7
0.276

View
COCc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-23
0.274

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccccc1

ALP-POS-e980f4ea-28
0.274

View
COCc1csc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n1

BRU-THA-92256091-12
0.273

View
COc1cc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1S(=O)(=O)N(C)C

BRU-THA-92256091-44
0.273

View
CC(C)(C)c1ccc(N(C(=O)c2nc[nH]n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

PET-UNK-48ab5cd7-2
0.273

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(OC(F)F)cc1

BRU-THA-92256091-16
0.272

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2n[nH]c3ccccc23)cc1

ALP-POS-02c6a514-48
0.272

View
COc1cc(C)ccc1CN(C(=O)c1cnc[nH]1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-e980f4ea-48
0.271

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1cnc[nH]1

ALP-POS-e980f4ea-64
0.271

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

ALP-POS-b0bc6a46-12
0.270

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1cc[nH]n1

ALP-POS-95f71980-9
0.270

View
CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

MAT-POS-f2460aef-3
0.270

View
CC(C)(C)c1ccc(N(C(=O)c2nnn[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-22
0.270

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

PAU-WEI-df8f33bc-2
0.270

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

ALP-POS-02c6a514-20
0.270

View
CC(=O)c1ccccc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-02c6a514-6
0.270

View
COc1cccc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)c1

ALP-POS-02c6a514-25
0.270

View
CC(C)(C)c1ccc(N(C(=O)c2c[nH]nn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-14
0.270

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

ALP-UNI-c3ef0aba-3
0.270

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

ALP-POS-02c6a514-44
0.270

View
CC(C)(C)c1ccc(N(C(=O)c2cc[nH]c2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

PET-UNK-48ab5cd7-1
0.270

View
Cc1ccncc1NC(=O)CCc1cccc(F)c1

BEN-DND-93268d01-6
0.270

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2ccc[nH]c2=O)cc1

ALP-POS-d0876c20-7
0.270

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C

DAR-DIA-2b784ede-54
0.269

View
Cc1nc2cc(N(C(=O)c3cnc[nH]3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)ccc2s1

ALP-POS-e980f4ea-65
0.269

View
CC(C)(C)c1ccc(N(C(=O)c2ccno2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-21
0.269

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1c[nH]cn1

BRU-THA-92256091-7
0.269

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccccc1

BRU-THA-92256091-8
0.269

View
Cc1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-e980f4ea-27
0.269

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

LON-WEI-2e27a2e5-1
0.269

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

MAT-POS-f2460aef-1
0.269

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

MAT-POS-f2460aef-2
0.269

View
C=C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cnccc1C

DAR-DIA-48c639f7-11
0.268

View
CC(C)(C)c1ccc(N(C(=O)c2c[nH]c(=O)s2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-2
0.268

View
O=C(Cc1ccc(F)cc1)Nc1cccc2cc[nH]c12

NAU-LAT-64f4b287-7
0.268

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2c[nH]c(=O)[nH]c2=O)cc1

ALP-POS-d0876c20-9
0.268

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CC[C@H](OC(F)F)CC1

BRU-THA-92256091-25
0.268

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

MIC-UNK-8849923c-1
0.268

View
Cc1cc(O)c(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)c(=O)[nH]1

ALP-POS-d0876c20-2
0.268

View
COCOc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

WIL-UNI-354943b6-14
0.268

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc2ccc(Cl)cc2c1

MIC-UNK-8686cf1d-2
0.268

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

ALP-POS-02c6a514-10
0.267

View
COc1cc(C)ccc1CN(C(=O)c1c[nH]cn1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

BRU-THA-92256091-43
0.267

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCc2cc(F)ccc21

BRU-THA-92256091-53
0.267

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1cccc(Oc2cccnn2)c1

ALP-POS-e980f4ea-15
0.267

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCc2ccccc21

BRU-THA-92256091-45
0.267

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

MIC-UNK-8686cf1d-9
0.267

View

Discussion:

Contributor: Cheuk Hei Justin Tam - Sun, 28 Mar 2021 21:06:54 +0000