Molecule Details

CC(C)(C)c1ccc(N(C(=O)c2ccccn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
Ugi Check Availability on Manifold
Molecular Properties
SMILES:
CC(C)(C)c1ccc(N(C(=O)c2ccccn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
MW: 510.24
Fraction sp3: 0.23
HBA: 4
HBD: 1
Rotatable Bonds: 8
TPSA: 75.19
cLogP: 5.66
Covalent Warhead:
Covalent Fragment:

Long aliphatic chain

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

LON-WEI-2e27a2e5-1

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

MAT-POS-f2460aef-1

View

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

ALP-POS-02c6a514-11
0.769

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

ALP-POS-95f71980-23
0.768

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

ALP-POS-95f71980-17
0.763

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

LON-WEI-2e27a2e5-2
0.758

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

ALP-POS-95f71980-7
0.758

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

MAT-POS-f2460aef-3
0.758

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

ALP-POS-02c6a514-50
0.758

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

ALP-POS-95f71980-4
0.755

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

ALP-POS-305f6ec3-46
0.747

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

ALP-POS-305f6ec3-14
0.740

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

ALP-POS-95f71980-24
0.740

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

ALP-POS-95f71980-25
0.740

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

ALP-POS-305f6ec3-48
0.740

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
0.735

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

LON-WEI-2e27a2e5-1
0.734

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

MAT-POS-f2460aef-1
0.734

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

MAT-POS-f2460aef-2
0.734

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

ALP-POS-02c6a514-26
0.734

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

ALP-POS-305f6ec3-50
0.727

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

ALP-POS-305f6ec3-38
0.724

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

PET-UNK-48ab5cd7-1
0.722

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

MAT-POS-f2460aef-5
0.722

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

ALP-POS-02c6a514-49
0.722

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

ALP-POS-305f6ec3-12
0.720

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

ALP-POS-02c6a514-12
0.719

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

ALP-POS-305f6ec3-28
0.717

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

ALP-POS-95f71980-21
0.716

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

LON-POS-586a7c45-1
0.713

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

PAU-WEI-5b8d5051-1
0.713

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

LON-WEI-adc59df6-47
0.713

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

PET-UNK-48ab5cd7-2
0.711

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

ALP-POS-02c6a514-22
0.711

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

ALP-POS-305f6ec3-27
0.711

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

ALP-POS-305f6ec3-54
0.710

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

ALP-POS-95f71980-2
0.708

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

ALP-POS-02c6a514-6
0.704

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

ALP-POS-02c6a514-25
0.704

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

ALP-POS-02c6a514-46
0.704

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

ALP-POS-305f6ec3-55
0.704

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

ALP-POS-305f6ec3-49
0.701

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
0.701

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

ALP-POS-02c6a514-52
0.701

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
0.700

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

ALP-POS-02c6a514-45
0.699

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
0.697

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

ALP-POS-02c6a514-33
0.697

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
0.697

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

PAU-WEI-5b8d5051-2
0.695

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

ALP-POS-305f6ec3-44
0.694

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

ALP-POS-305f6ec3-41
0.694

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
0.692

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
0.690

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

ALP-POS-305f6ec3-3
0.690

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

ALP-POS-305f6ec3-40
0.690

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

ALP-POS-95f71980-22
0.687

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
0.687

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

MAT-POS-f2460aef-4
0.687

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

PET-UNK-7d68125a-4
0.680

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

ALP-POS-95f71980-6
0.680

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

ALP-POS-95f71980-29
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
0.676

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

ALP-POS-02c6a514-40
0.676

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
0.673

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
0.673

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
0.673

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

ALP-POS-305f6ec3-23
0.670

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
0.670

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
0.670

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
0.670

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

JOE-NOR-4e4adc6b-1
0.667

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
0.660

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
0.660

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

PET-UNK-7d68125a-1
0.660

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

ALP-POS-95f71980-19
0.658

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
0.654

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

ALP-POS-95f71980-36
0.654

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

ALP-UNI-c3ef0aba-3
0.653

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
0.649

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

ALP-POS-305f6ec3-17
0.648

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
0.648

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

ALP-POS-305f6ec3-21
0.645

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
0.642

View
CN1CCn2nc(C(=O)N(c3ccc(C(C)(C)C)cc3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)cc2S1(=O)=O

ALP-POS-305f6ec3-9
0.640

View
COCCn1nc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)ccc1=O

ALP-POS-305f6ec3-53
0.640

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

ALP-POS-305f6ec3-5
0.630

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
0.630

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
0.630

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

ALP-POS-02c6a514-17
0.629

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

ALP-POS-02c6a514-51
0.629

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

ALP-POS-305f6ec3-37
0.628

View
Cc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-ced8ea4d-27
0.627

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

ALP-POS-305f6ec3-7
0.624

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
0.624

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
0.624

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1ccccc1

ALP-POS-ced8ea4d-28
0.624

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

ALP-POS-305f6ec3-11
0.623

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

ALP-POS-305f6ec3-47
0.622

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

LON-WEI-babf2c61-9
0.620

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

PET-UNK-48ab5cd7-6
0.619

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

ALP-POS-1245c3fa-1
0.618

View

Discussion: