Pangu Molecule Optimizer: C40H50N6O8S

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.

COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1

$COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1$

Optimized 10

COc1ccc2c(O[C@@H]3C[CH]C(=O)NC(C(=O)O)CCCCC3)cc(NC(C)C)nc2c1

C24H32N3O5

MolWeight

442.23

TPSA

109.78

logP

2.98

QED

0.62

SAscore

4.12

Similarity

0.4

COc1ccc2c(O[C@@H]3C[C@H]4C(=O)NC(C(=O)O)=CN4C3)cc(NC3CCCCC3)nc2c1

C24H28N4O5

MolWeight

452.21

TPSA

113.02

logP

2.74

QED

0.61

SAscore

3.77

Similarity

0.4

$COc1ccc2c(O[C@@H]3C[C@H]4C(=O)NCCCCC/C=C\[C@H]4N(C)C3=O)cc(C(=O)O)nc2c1$

C25H29N3O6

MolWeight

467.21

TPSA

118.06

logP

2.92

QED

0.66

SAscore

4.45

Similarity

0.39

COc1ccc2c(O[C@@H]3C[C@H]4C(=O)NC(C(=O)O)=CN4C3)cc(NC3CC3)nc2c1

C21H22N4O5

MolWeight

410.16

TPSA

113.02

logP

1.56

QED

0.66

SAscore

3.79

Similarity

0.35

COc1ccc2c(O[C@@H]3C[C@H]4C(=O)NC[C@]4(C(=O)O)C3=O)cc(NC(C)C)nc2c1

C21H23N3O6

MolWeight

413.16

TPSA

126.85

logP

1.69

QED

0.61

SAscore

4.1

Similarity

0.35

COc1ccc2c(Oc3cc(=O)[nH]c(C(=O)NC4CCCCC4)n3)cc(C(=O)O)nc2c1

C22H22N4O6

MolWeight

438.15

TPSA

143.5

logP

2.24

QED

0.53

SAscore

2.72

Similarity

0.35

COc1ccc2c(O[C@@H]3CCCCCN(C(=O)NS(C)(=O)=O)C3=O)cc(C(=O)O)nc2c1

C20H23N3O8S

MolWeight

465.12

TPSA

152.2

logP

1.61

QED

0.67

SAscore

3.2

Similarity

0.33

COc1ccc2c(O[C@@H]3C[C@H]4CCCC[C@H]4NC3=O)cc(C(=O)O)nc2c1

C20H22N2O5

MolWeight

370.15

TPSA

97.75

logP

2.8

QED

0.86

SAscore

3.61

Similarity

0.33

COc1ccc2c(O[C@@H]3C[CH]C(=O)NCCCCCNC(=O)C3)cc(C(=O)O)nc2c1

C22H26N3O6

MolWeight

428.18

TPSA

126.85

logP

1.58

QED

0.68

SAscore

3.9

Similarity

0.32

COc1ccc2c(N[C@@H]3C[C@H]4CCCCCN4C3=O)cc(C(=O)O)nc2c1

C20H23N3O4

MolWeight

369.17

TPSA

91.76

logP

2.57

QED

0.86

SAscore

3.23

Similarity

0.32

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	774.94	???
Molecular Refractivity (MR)	207.198	???
Volume	696	???
Density	1.113	???
pKa	6.154	???
Check Acid	acid	???
nHA	11	???
nHD	4	???
nRot	9	???
nRing	7	???
MaxRing	19	???
nHet	15	???
fChar	0	???
nRig	46	???
Flexibility	0.196	???
Stereo Centers	5	???
TPSA	181.31	???
logS	-3.679	???
logP	6.053	???
Medicinal Chemistry
QED	0.186	???
SAscore	5.12	???
SCscore	4.871	???
Fsp³	0.55	???
NPscore	0.037	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	4 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.483	???
MDCK Permeability	-6.8e-06	???
Pgp-inhibitor	+++	???
Pgp-substrate	+++	???
HIA	++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	92.061%	???
VD	0.828	???
BBB Penetration	---	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	++	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	-	???
CYP3A4 substrate	++	???
Excretion
CL	2.912	???
T_1/2	0.393	???
Toxicity
hERG Blockers	+	???
H-HT	++	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+	???
Skin Sensitization	---	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.02	???
IGC₅₀	1.828	???
LC₅₀FM	5.684	???
LC₅₀DM	4.179	???
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	2 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	3 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	5 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	+++	???
HIV inhibitor	---	???