Molecule Details

WIL-UNI-0732ac76-2 View Submission
COC(=O)C(C)(CN(C(=O)c1ccncc1)C(C(=O)Nc1ccccc1)c1cncc2ccccc12)c1ccccc1F
Molecular Properties
SMILES:
COC(=O)C(C)(CN(C(=O)c1ccncc1)C(C(=O)Nc1ccccc1)c1cncc2ccccc12)c1ccccc1F
MW: 576.22
Fraction sp3: 0.15
HBA: 6
HBD: 1
Rotatable Bonds: 9
TPSA: 101.49
cLogP: 5.72
Covalent Warhead: ✗
Covalent Fragment: ✗

Ester

Long aliphatic chain

COC(=O)C(C)(CN(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1)c1ccccc1F

ALP-POS-b0bc6a46-29
0.360

View
COC(=O)C(C)(CN(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1)c1ccccc1F

ALP-POS-02c6a514-58
0.360

View
C=CC(=O)N(Cc1ccccc1Cl)C(C(=O)NC(C)(C)C)c1cncc2ccccc12

NIR-WEI-f9286bb6-4
0.346

View
C=CC(=O)N(Cc1ccccc1Cl)C(C(=O)NC)c1cncc2ccccc12

NIR-WEI-f9286bb6-1
0.344

View
CC(=O)NCC(C(=O)Nc1cccc(Cl)c1)c1cncc2ccccc12

NAU-LAT-4ce8bf23-1
0.325

View
C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc2ccccc12

LON-WEI-adc59df6-52
0.323

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCc2cccc(F)c2)c2cncc3ccccc23)cc1

PAU-WEI-df8f33bc-1
0.315

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cncc3ccccc23)cc1

ALP-POS-02c6a514-32
0.315

View
CC(=O)NC(C(=O)Nc1cccc(Cl)c1)c1cncc2ccccc12

NAU-LAT-4ce8bf23-3
0.304

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC(C)(C)C)c1cncc2ccccc12

ERI-UCB-fbdd3ea1-27
0.301

View
COC(C(=O)Nc1cncc2ccccc12)c1cc(F)c(F)c(Cl)c1

VLA-UNK-9a7dc93f-5
0.286

View
COC(C(=O)Nc1cncc2ccccc12)c1ccc(F)c(Cl)c1

VLA-UNK-9a7dc93f-6
0.286

View
O=C(Cc1cncc2ccccc12)Nc1ccccc1

DAR-DIA-23aa0b97-20
0.281

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCN2CCOCC2)c2cncc3ccccc23)cc1

ALP-POS-780445ae-2
0.273

View
O=C(Cc1ccccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-37
0.271

View
COC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-6
0.266

View
CC(F)(F)Oc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-8c422e11-4
0.265

View
COC(=O)CNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-10
0.262

View
CC(=O)NCC(OC(=O)c1cncc2ccccc12)c1ccccc1

UNK-UNK-2ede4078-104
0.262

View
CN(C)C(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-1f3f1a6f-2
0.262

View
C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccccc1)c1cccnc1

RAL-MED-9a5eb9cb-9
0.260

View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1(CO)CCC1

EDJ-MED-40433386-4
0.259

View
N#Cc1cc(CC(=O)Nc2cncc3ccccc23)cc(F)c1F

VLA-UNK-9a7dc93f-2
0.256

View
CC(C)(C)c1ccc(N(C(=O)c2ccncc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-26
0.255

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(C(C)=O)Cc2cc(F)c(Cl)cc21

PET-UNK-9b23ef84-1
0.255

View
CC(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)CN1OCC(N)C1=O

EDG-MED-4c68219f-1
0.255

View
O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-32
0.254

View
O=C(Cc1cc(Cl)cc(OCCc2ccccc2)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-6
0.254

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COC1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(F)cc21

EDJ-MED-37aac4bd-4
0.254

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CO[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(F)cc21

MAT-POS-932d1078-2
0.254

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(F)cc21

MAT-POS-932d1078-3
0.254

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CC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-9
0.254

View
O=C(NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1CC1

DAR-DIA-ecdbc7dd-16
0.253

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NC(=O)Cc1ccc(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1

ALP-UNI-0676e700-11
0.253

View
CN(C(=O)Cc1cc(F)cc(F)c1)c1cncc2ccccc12

ALF-EVA-a24cc7ce-7
0.252

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COc1ccccc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-39
0.252

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CNC(=O)Cn1cc(CC(=O)Nc2cncc3ccccc23)ccc1=O

RAL-THA-065e0743-1
0.252

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O=C(Cc1cc(Cl)cc(OCc2ccccc2)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-5
0.252

View
COC1(C(=O)Nc2cncc3ccccc23)CC(=O)Oc2ccc(Cl)cc21

PET-UNK-c0891748-11
0.252

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CC(=O)Oc2ccc(Cl)cc21

PET-UNK-c0891748-5
0.252

View
CCOC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-7
0.252

View
NC(C(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)c1ccccc1F

EDG-MED-90036822-90
0.252

View
O=C(O)C[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-971238d3-10
0.250

View
O=C(Cc1cc(Cl)cc(OCc2ccc(F)cc2Cl)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-8
0.250

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COCCOC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-de59a476-4
0.250

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COc1ccccc1OCCNC(=O)c1cncc2ccccc12

MAT-POS-91829f0d-1
0.250

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2cc(F)c(Cl)cc21

ALP-POS-fe871b40-11
0.250

View
O=C(Cc1cc(F)ccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-26
0.250

View
COc1ccccc1OCCNC(=O)c1cncc2ccccc12

MAR-UCB-f313ec4d-2
0.250

View
O=C1Cc2c(C(=O)NCC[C@@]3(C(=O)Nc4cncc5ccccc45)CCOc4ccc(Cl)cc43)ccnc2N1

KAD-UNI-8a629cb0-19
0.250

View
CNC(=O)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-e6dd326d-12
0.250

View
O=C(Cc1cc(Cl)cc(OCc2ccccc2Cl)c1)Nc1cncc2ccccc12

DAR-DIA-0587064e-7
0.250

View
O=C(Cc1cc(Cl)cc(OC(F)(F)F)c1)Nc1cncc2ccccc12

PET-UNK-bb7ffe78-2
0.250

View
O=C(Cc1cccc(F)c1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-23
0.250

View
O=C(O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-58fba2bc-1
0.250

View
O=C(O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

MAT-POS-45b13633-4
0.250

View
CO[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2cc(F)c(Cl)cc21

MAT-POS-993cdc78-1
0.250

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2cc(F)c(Cl)cc21

MAT-POS-993cdc78-2
0.250

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NC(=O)COc1ccc(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)cc1

ALP-UNI-0676e700-21
0.248

View
CS(=O)(=O)c1ccc(S(C)(=O)=O)c(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c1

KAD-UNI-b13decd3-9
0.248

View
O=C(CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)NCC(F)(F)F

JAG-UCB-706446eb-1
0.248

View
CO[C@]1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

EDJ-MED-841e0cf0-2
0.248

View
COC1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

MIC-UNK-ea4eb352-10
0.248

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

EDJ-MED-670ad2ee-2
0.248

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C#CC(C)(C)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-5ff57136-14
0.248

View
CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)Nc2ccccc2)c2cccnc2)cc1

ALP-POS-02c6a514-56
0.248

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-bbbbc21a-1
0.248

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

RAL-THA-2d450e86-29
0.248

View
COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12

MAT-POS-3b92565d-1
0.248

View
O=C(Cc1cc(F)cc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-16
0.248

View
O=C(Cc1ccccc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-1
0.248

View
NC(=O)COc1ccccc1CNC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

KAD-UNI-b13decd3-12
0.247

View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@]1(O)CCSC1

EDJ-MED-40433386-3
0.247

View
O=C(NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)C1(O)CCSC1

MAT-POS-3b97339c-1
0.247

View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@@]1(O)CCSC1

EDJ-MED-40433386-7
0.247

View
COC(C)(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@](OC)(C(=O)Nc2cncc3ccccc23)C1

PET-UNK-757f8bc8-2
0.247

View
O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@]1(O)CCSC1

EDJ-MED-4c7486ba-9
0.247

View
O=C(Nc1cncc2ccccc12)[C@@]1(CNC(=O)[C@]2(O)CCSC2)CCOc2ccc(Cl)cc21

EDJ-MED-4c7486ba-12
0.247

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COCCC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-28ec730d-1
0.247

View
CN(C)C(=O)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-acd70dee-1
0.247

View
C#CCN1C[C@@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-3
0.247

View
C#CCN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-7
0.247

View
CS(=O)(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-1
0.246

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Cc2cc(F)c(Cl)cc21

PET-UNK-1b92fa34-7
0.246

View
COCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

RAL-THA-e002e396-11
0.246

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-29afea89-2
0.246

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-d08626de-2
0.246

View
CO[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-d08626de-1
0.246

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-0e5afe9d-3
0.246

View
COc1ccc(Cl)cc1OCCNC(=O)c1cncc2ccccc12

MAT-POS-54c4bf04-2
0.246

View
COCCOc1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

DAR-DIA-0587064e-4
0.246

View
COc1cc(C(=O)Nc2cncc3ccccc23)cc(OC)c1C

UNK-UNK-2ede4078-34
0.246

View
CNS(=O)(=O)c1cc(CNCC2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)ccc1F

MAT-POS-24589f88-13
0.245

View
CN1CCC(OCC(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

ALP-UNI-0676e700-30
0.245

View
CNS(=O)(=O)c1cc(CNC[C@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)ccc1F

MAT-POS-7174c657-1
0.245

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CNS(=O)(=O)c1cc(CNC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)ccc1F

KAD-UNI-cb0f2bbc-23
0.245

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O=C(NC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)[C@H](O)C1CCC1

EDJ-MED-40433386-5
0.245

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NCC1(C(=O)NC[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)CC1

EDJ-MED-40433386-10
0.245

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COCCNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-15e90dfc-3
0.245

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COCCNCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-424a8a89-1
0.245

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Discussion:

Contributor: William McCorkindale, University of Cambridge - Mon, 02 Nov 2020 23:22:04 +0000