Pangu Molecule Optimizer: C26H33FN4O3S

仅限演示使用：下面结果随机从前50个优化分子中选取。

For DEMO Purpose: The following results are randomly selected from the Top 50 optimization results.

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1

Optimized 10

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C(=O)c2ccc(F)cc2)=C(F)S1=O)C1CCCCC1

C26H32F2N4O4S

MolWeight

534.21

TPSA

107.94

logP

3.17

QED

0.5

SAscore

4.28

Similarity

0.73

CN[C@@H](C)C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1

C18H20FN3O2S

MolWeight

361.13

TPSA

62.3

logP

2.62

QED

0.83

SAscore

3.1

Similarity

0.67

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccs2)cs1)C1CC1

C21H26N4O3S2

MolWeight

446.14

TPSA

91.4

logP

2.54

QED

0.61

SAscore

3.66

Similarity

0.65

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cccs2)cs1)C1CCC1

C21H28N4O2S2

MolWeight

432.17

TPSA

74.33

logP

2.98

QED

0.7

SAscore

3.56

Similarity

0.59

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(s1)CC2)C1CCCC1

C20H30N4O2S

MolWeight

390.21

TPSA

74.33

logP

1.8

QED

0.78

SAscore

3.65

Similarity

0.57

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)c1ccccc1F)C1CCCC1

C22H30FN3O3

MolWeight

403.23

TPSA

78.51

logP

1.84

QED

0.68

SAscore

3.33

Similarity

0.57

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC(c2ccc(F)cc2)C1)C1CCCC1

C21H30FN3O2

MolWeight

375.23

TPSA

61.44

logP

2.43

QED

0.8

SAscore

3.24

Similarity

0.56

CN[C@@H](C)C(=O)N[C@H](C(=O)c1nc(-c2ccc(F)cc2)cs1)C1CCCC1

C20H24FN3O2S

MolWeight

389.16

TPSA

71.09

logP

3.03

QED

0.71

SAscore

3.24

Similarity

0.55

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(F)ccc1C)C1CCC1

C20H29FN4O2

MolWeight

376.23

TPSA

74.33

logP

1.81

QED

0.75

SAscore

3.64

Similarity

0.54

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)c1ncc(F)cc1CO)C1CCCC1

C22H31FN4O4

MolWeight

434.23

TPSA

111.63

logP

0.93

QED

0.53

SAscore

3.75

Similarity

0.53

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	500.64	???
Molecular Refractivity (MR)	132.662	???
Volume	451	???
Density	1.11	???
pKa	5.7	???
Check Acid	base	???
nHA	6	???
nHD	2	???
nRot	8	???
nRing	4	???
MaxRing	6	???
nHet	9	???
fChar	0	???
nRig	25	???
Flexibility	0.32	???
Stereo Centers	3	???
TPSA	91.4	???
logS	-4.138	???
logP	3.85	???
Medicinal Chemistry
QED	0.538	???
SAscore	3.558	???
SCscore	4.999	???
Fsp³	0.538	???
NPscore	-0.642	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.94	???
MDCK Permeability	-2.1e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	84.919%	???
VD	0.934	???
BBB Penetration	---	???
Fu	5.741%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	++	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	-	???
Excretion
CL	1.333	???
T_1/2	0.724	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	++	???
Skin Sensitization	---	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.512	???
IGC₅₀	2.152	???
LC₅₀FM	6.316	???
LC₅₀DM	6.972	???
Tox21 Pathway
NR-AR	---	???
NR-AR-LBD	---	???
NR-AhR	---	???
NR-Aromatase	---	???
NR-ER	---	???
NR-ER-LBD	---	???
NR-PPAR-gamma	---	???
SR-ARE	---	???
SR-ATAD5	---	???
SR-HSE	-	???
SR-MMP	--	???
SR-p53	---	???
Toxicophore Rules
Acute Toxicity Rule	0 alert(s)	???
Genotoxic Carcinogenicity Rule	0 alert(s)	???
NonGenotoxic Carcinogenicity Rule	1 alert(s)	???
Skin Sensitization Rule	2 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	3 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???