Molecule Details

ALP-POS-95f71980-6 View Submission
CC(C)(C)c1ccc(N(C(=O)c2ccc(O)c(=O)o2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
Molecular Properties
SMILES:
CC(C)(C)c1ccc(N(C(=O)c2ccc(O)c(=O)o2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
MW: 543.22
Fraction sp3: 0.23
HBA: 6
HBD: 2
Rotatable Bonds: 8
TPSA: 112.74
cLogP: 4.92
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 76.4583333075356
Order Status
Shipped: synthesis in progress

Filter14_thio_oxopyrylium_salt

Long aliphatic chain

CC(C)(C)c1ccc(N(C(=O)c2ccc(Cl)o2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

MAT-POS-f2460aef-4
0.798

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

ALP-POS-95f71980-21
0.755

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

MAT-POS-f2460aef-1
0.755

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

LON-WEI-2e27a2e5-1
0.755

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

MAT-POS-f2460aef-2
0.755

View
CC(C)(C)c1ccc(N(C(=O)c2cc(O)cc(=O)o2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-18
0.747

View
CC(C)(C)c1ccc(N(C(=O)c2cnco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-49
0.740

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

LON-WEI-2e27a2e5-2
0.723

View
CC(C)(C)c1ccc(N(C(=O)c2cc(=O)c3c(O)cccc3o2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-18
0.721

View
CC(C)(C)c1ccc(N(C(=O)c2ccccc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-11
0.716

View
CC(C)(C)c1ccc(N(C(=O)c2ccsn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-17
0.711

View
CC(C)(C)c1ccc(N(C(=O)c2cnc(C(C)(C)CF)o2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-4
0.706

View
CC(C)(C)c1ccc(N(C(=O)c2ccon2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-4
0.704

View
CC(C)(C)c1ccc(N(C(=O)c2ncco2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-12
0.704

View
CC(C)(C)c1ccc(N(C(=O)c2cc(=O)[nH][nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-59
0.704

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

ALP-POS-02c6a514-26
0.701

View
Cc1cnoc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-305f6ec3-44
0.697

View
CC(C)(C)c1ccc(N(C(=O)c2cncs2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-41
0.697

View
CC(C)(C)c1ccc(N(C(=O)c2ccns2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-2
0.694

View
CC(C)(C)c1ccc(N(C(=O)c2nnc(O)cc2O)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-40
0.693

View
CC(C)(C)c1ccc(N(C(=O)c2csnn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-7
0.690

View
CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-50
0.690

View
CC(C)(C)c1ccc(N(C(=O)c2cnon2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-25
0.690

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

ALP-POS-02c6a514-6
0.690

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

ALP-POS-02c6a514-25
0.690

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
0.690

View
CC(C)(C)c1ccc(N(C(=O)c2ccn[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-52
0.687

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
0.683

View
Cn1cc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n(C)c1=O

ALP-POS-305f6ec3-56
0.683

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

LON-POS-586a7c45-1
0.680

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

LON-WEI-adc59df6-47
0.680

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

PAU-WEI-5b8d5051-1
0.680

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

PAU-WEI-5b8d5051-2
0.680

View
Cn1ncc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n1

ALP-POS-305f6ec3-46
0.680

View
CC(C)(C)c1ccc(N(C(=O)c2ccccn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

PET-UNK-48ab5cd7-3
0.680

View
Cn1nncc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-305f6ec3-27
0.680

View
Cn1cncc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-02c6a514-22
0.680

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

PET-UNK-48ab5cd7-2
0.680

View
CC(C)(C)c1ccc(N(C(=O)c2ocnc2C(F)(F)F)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-19
0.680

View
COc1ccccc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-02c6a514-40
0.680

View
CC(C)(C)c1ccc(N(C(=O)c2cc(=O)[nH]c(=O)[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-39
0.676

View
CC(C)(C)c1ccc(N(C(=O)c2c[nH]c(=O)[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-52
0.676

View
Cn1cnc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)n1

ALP-POS-305f6ec3-55
0.673

View
CC(C)(C)c1ccc(N(C(=O)c2cnsn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-24
0.673

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

ALP-POS-305f6ec3-14
0.673

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

ALP-POS-02c6a514-46
0.673

View
Cn1cc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)nn1

ALP-POS-305f6ec3-48
0.673

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

ALP-POS-95f71980-22
0.673

View
CC(C)(C)c1ccc(N(C(=O)c2nccs2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-49
0.673

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

PET-UNK-48ab5cd7-1
0.673

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

MAT-POS-f2460aef-3
0.673

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

MAT-POS-f2460aef-5
0.673

View
CC(C)(C)c1ccc(N(C(=O)c2ccc(=O)[nH]n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-28
0.670

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
0.670

View
Cn1c(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)c[nH]c1=O

ALP-POS-305f6ec3-57
0.670

View
CC(C)(C)c1ccc(N(C(=O)c2cccc(C#N)c2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-33
0.667

View
CC(C)(C)c1ccc(N(C(=O)c2nncs2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-29
0.667

View
CC(C)(C)c1ccc(N(C(=O)c2cscn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-23
0.667

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

PET-UNK-7d68125a-4
0.667

View
CC(C)(C)c1ccc(N(C(=O)c2[nH]c(=O)[nH]c(=O)c2F)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-20
0.663

View
Cn1cc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ncc1=O

ALP-POS-305f6ec3-50
0.663

View
CC(C)(C)c1ccc(N(C(=O)c2nnc(S)[nH]c2=O)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-42
0.660

View
CC(C)(C)c1ccc(N(C(=O)c2cc(CO)[nH]n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-38
0.660

View
CC(C)(C)c1ccc(N(C(=O)c2scnc2Cl)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-3
0.660

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

PET-UNK-7d68125a-3
0.660

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

PET-UNK-7d68125a-2
0.660

View
Cc1nc(C2CC2)oc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-305f6ec3-7
0.657

View
CC(C)(C)c1ccc(N(C(=O)c2n[nH]c(=O)[nH]c2=O)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-35
0.657

View
Cn1cnc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1=O

ALP-POS-305f6ec3-12
0.657

View
Cn1cc(-c2cc(C(=O)N(c3ccc(C(C)(C)C)cc3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)on2)cn1

ALP-POS-305f6ec3-30
0.655

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

JOE-NOR-4e4adc6b-1
0.653

View
CC(C)(C)c1ccc(N(C(=O)c2[nH]nc(O)c2CCO)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-51
0.651

View
COc1c(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)[nH]c(=O)[nH]c1=O

ALP-POS-305f6ec3-45
0.648

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

ALP-POS-02c6a514-17
0.648

View
CC(C)(C)c1ccc(N(C(=O)c2ccn(CO)n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-54
0.648

View
CC(C)(C)c1ccc(N(C(=O)C2(C#N)CC2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

PET-UNK-7d68125a-1
0.647

View
CC(C)(C)c1ccc(N(C(=O)c2coc(CS(C)(=O)=O)n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-95f71980-11
0.642

View
CC(C)(C)c1ccc(N(C(=O)c2cc(C3(O)COC3)on2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-1
0.642

View
COc1cc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)sn1

ALP-POS-305f6ec3-23
0.642

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

ALP-UNI-c3ef0aba-3
0.641

View
CC(C)(C)c1ccc(N(C(=O)c2cn3ccccc3n2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-02c6a514-45
0.639

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

PET-UNK-48ab5cd7-6
0.638

View
CC(C)(C)c1ccc(N(C(=O)c2nc3cnccc3s2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-17
0.636

View
CC(O)Cc1c(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)[nH][nH]c1=O

ALP-POS-305f6ec3-16
0.633

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

ALP-POS-305f6ec3-10
0.633

View
CC(C)(C)c1ccc(N(C(=O)c2onc3c2CCCC3)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-47
0.625

View
Cn1c(=O)c2cc(C(=O)N(c3ccc(C(C)(C)C)cc3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)n(C)c2n(C)c1=O

ALP-POS-305f6ec3-24
0.619

View
CC(C)(C)c1ccc(N(C(=O)c2cc(=O)n3ncnc3[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-31
0.619

View
CC(C)(C)c1ccc(N(C(=O)c2nc3c(s2)CCC3)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-5
0.618

View
CC(C)(C)c1ccc(N(C(=O)c2cn(C3COCC3=O)nn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-37
0.617

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

ALP-POS-02c6a514-51
0.617

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

ALF-EVA-719172df-6
0.614

View
CC(C)(O)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-UNI-fe744232-18
0.613

View
COCc1nc(C)c(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)s1

ALP-POS-305f6ec3-36
0.613

View
CC(C)(c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1)S(C)(=O)=O

ALP-POS-95f71980-36
0.611

View
Cn1c(=O)[nH]c(=O)c2ccc(C(=O)N(c3ccc(C(C)(C)C)cc3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)nc21

ALP-POS-305f6ec3-13
0.609

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

ALP-POS-b0bc6a46-23
0.608

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

ALP-POS-02c6a514-38
0.608

View
Cc1cn2nnc(C(=O)N(c3ccc(C(C)(C)C)cc3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)c2c(=O)[nH]1

ALP-POS-305f6ec3-32
0.605

View
Cc1nc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)nn1-c1nnc[nH]1

ALP-POS-305f6ec3-8
0.605

View

Discussion:

Contributor: Alpha Lee, PostEra - Sun, 07 Mar 2021 18:22:54 +0000