Molecule Details

O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCCC(c2ccc(F)c(F)c2)C1
Assayed Check Availability on Manifold
Molecular Properties
SMILES:
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCCC(c2ccc(F)c(F)c2)C1
MW: 561.22
Fraction sp3: 0.28
HBA: 4
HBD: 1
Rotatable Bonds: 9
TPSA: 75.44
cLogP: 6.36
Covalent Warhead:
Covalent Fragment:
Activity Data
IC50 (µM) - Fluorescence: 99.5
Order Status
Shipped: 2020-10-22

Long aliphatic chain

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

ALP-POS-02c6a514-42
1.000

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
0.655

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
0.655

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

ALP-POS-b0bc6a46-28
0.652

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

ALP-POS-02c6a514-47
0.652

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

MIC-UNK-8686cf1d-3
0.610

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

MIC-UNK-8686cf1d-4
0.598

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

MIC-UNK-8686cf1d-1
0.595

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

MIC-UNK-8686cf1d-7
0.574

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

MIC-UNK-8686cf1d-8
0.568

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCCC(C2CC2)C1

BRU-THA-92256091-71
0.566

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

ALP-POS-02c6a514-15
0.563

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

ALP-POS-b0bc6a46-9
0.563

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

ALP-POS-b0bc6a46-5
0.558

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

ALP-POS-02c6a514-5
0.558

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

ALP-POS-b0bc6a46-10
0.557

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

ALP-POS-02c6a514-16
0.557

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

MIC-UNK-8686cf1d-5
0.556

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CC2CCCC2C1

BRU-THA-92256091-38
0.541

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

ALP-POS-b0bc6a46-4
0.541

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

ALP-POS-02c6a514-4
0.541

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CC2CCCC2C1

ALP-POS-e980f4ea-2
0.537

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CC2CCCC2C1

ALP-POS-ced8ea4d-2
0.537

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

KHR-WEI-75c61062-2
0.536

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

KHR-WEI-75c61062-1
0.532

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCCCC1

ALP-POS-e980f4ea-13
0.529

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCCCCC1

ALP-POS-e980f4ea-22
0.529

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCCCCC1

BRU-THA-92256091-13
0.529

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCCCC1

BRU-THA-92256091-9
0.529

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCCCC1

ALP-POS-ced8ea4d-13
0.525

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCCCCC1

ALP-POS-ced8ea4d-22
0.525

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

BRU-THA-92256091-10
0.524

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCC(C2CC2)C1

BRU-THA-92256091-69
0.524

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCCOC1

ALP-POS-e980f4ea-14
0.516

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

MIC-UNK-8686cf1d-9
0.513

View
CO[C@H]1CC[C@H](N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1

BRU-THA-92256091-5
0.512

View
COC1CCC(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1

BRU-THA-92256091-3
0.512

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

BRU-THA-92256091-29
0.512

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

ALP-POS-ced8ea4d-14
0.508

View
CN1CCC[C@H](N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1

BRU-THA-92256091-33
0.508

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

ALP-POS-e980f4ea-43
0.508

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

ALP-POS-02c6a514-2
0.504

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

ALP-POS-b0bc6a46-2
0.504

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CC2CC2C1

BRU-THA-92256091-2
0.504

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

BRU-THA-92256091-1
0.504

View
CN1CCCC(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1

ALP-POS-ced8ea4d-45
0.504

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

ALP-POS-02c6a514-58
0.504

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

ALP-POS-b0bc6a46-29
0.504

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1COC(C2CC2)C1

ALP-POS-e980f4ea-42
0.504

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCC2OCCC2C1

ALP-POS-e980f4ea-60
0.504

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCC2OCCC2C1

BRU-THA-92256091-47
0.504

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

ALP-POS-e980f4ea-66
0.500

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1COC(C2CC2)C1

BRU-THA-92256091-70
0.500

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CC2COCC2C1

BRU-THA-92256091-39
0.500

View
CN1CCCC(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1

ALP-POS-e980f4ea-45
0.500

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

ALF-EVA-719172df-6
0.500

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

MIC-UNK-8686cf1d-2
0.500

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

ALP-POS-ced8ea4d-43
0.496

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

PET-UNK-48ab5cd7-5
0.496

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

ALP-POS-b0bc6a46-23
0.496

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

ALP-POS-02c6a514-38
0.496

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

ALP-POS-ced8ea4d-60
0.492

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCCC2(CCC2)C1

BRU-THA-92256091-46
0.492

View
COCC1CCC(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1

BRU-THA-92256091-4
0.492

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCCC2(CCC2)C1

ALP-POS-e980f4ea-61
0.492

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

ALP-POS-ced8ea4d-66
0.492

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

MAT-POS-f2460aef-1
0.492

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

LON-WEI-2e27a2e5-1
0.492

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

MAT-POS-f2460aef-2
0.492

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCCC2(CCC2)C1

ALP-POS-ced8ea4d-61
0.489

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1COC(C2CC2)C1

ALP-POS-ced8ea4d-42
0.489

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)C1CCC2(CC1)COC2

BRU-THA-92256091-50
0.488

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCC2(CCC2)C1

BRU-THA-92256091-36
0.488

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

BRU-THA-92256091-49
0.488

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

ALP-POS-02c6a514-24
0.488

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
0.488

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

ALP-POS-b0bc6a46-15
0.488

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cc(C(F)(F)F)cs1)C(=O)c1ccco1

ALP-POS-02c6a514-8
0.488

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cc(C(F)(F)F)cs1)C(=O)c1ccco1

ALP-POS-b0bc6a46-7
0.488

View
CC(C)c1cc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1C(F)(F)F

ALP-POS-02c6a514-18
0.488

View
CC(C)c1cc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1C(F)(F)F

ALP-POS-b0bc6a46-11
0.488

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

ALP-POS-02c6a514-20
0.488

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

ALP-POS-b0bc6a46-12
0.488

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

ALP-POS-02c6a514-37
0.488

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

ALP-POS-b0bc6a46-22
0.488

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@@H]1COC2(CCC2)C1

BRU-THA-92256091-40
0.485

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCC2(CC2)C1

BRU-THA-92256091-34
0.484

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

ALP-POS-e980f4ea-56
0.484

View
C#Cc1cccc(N(C(=O)c2ccco2)[C@H](C(=O)NCCc2cccc(F)c2)c2cccnc2)c1

PAU-WEI-ca14c437-1
0.484

View
N#Cc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-39
0.484

View
N#Cc1ccc(N(C(=O)c2ccco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-b0bc6a46-24
0.484

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1CCN(c2ccccc2)C1

BRU-THA-92256091-89
0.481

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)C1CCN(c2ccccc2)C1

ALP-POS-ced8ea4d-31
0.481

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCN(c2ccccc2)C1

ALP-POS-e980f4ea-31
0.477

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1C[C@@H](n2cccn2)C1

BRU-THA-92256091-72
0.477

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

ALP-POS-ced8ea4d-56
0.477

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)[C@H]1C[C@H](n2cccn2)C1

BRU-THA-92256091-74
0.477

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

ALP-POS-02c6a514-1
0.477

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

ALP-POS-b0bc6a46-1
0.477

View
COc1cc(C)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-02c6a514-41
0.476

View

Discussion: