Pangu Molecule Optimizer: C34H37N3O7S

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.

CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccccc3)S2(=O)=O)c1

Optimized 10

CNC(=O)c1cccc(CN2S[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@H]2COc2ccccc2)c1

C27H30N2O5S

MolWeight

494.19

TPSA

91.26

logP

3.75

QED

0.39

SAscore

3.79

Similarity

0.64

CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](Cc3ccccc3)S2(=O)=O)c1

C26H28N2O5S

MolWeight

480.17

TPSA

95.94

logP

3.49

QED

0.52

SAscore

3.55

Similarity

0.64

CNC(=O)c1cccc(CN2C(Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2COc2ccccc2)c1

C27H30N2O4

MolWeight

446.22

TPSA

82.03

logP

3.43

QED

0.5

SAscore

3.45

Similarity

0.64

CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1

C27H30N2O4

MolWeight

446.22

TPSA

82.03

logP

3.63

QED

0.5

SAscore

3.45

Similarity

0.64

CNC(=O)c1cccc(CN2CN(Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2COc2ccccc2)c1

C27H31N3O4

MolWeight

461.23

TPSA

85.27

logP

3.02

QED

0.48

SAscore

3.47

Similarity

0.6

CNC(=O)c1cccc(CN2[C@@H](Cc3ccccc3)[C@@H](O)[C@H]2COc2ccccc2)c1

C26H28N2O3

MolWeight

416.21

TPSA

61.8

logP

3.99

QED

0.59

SAscore

3.23

Similarity

0.59

CNC(=O)c1cccc(CN2C(=O)[C@H](Cc3ccccc3)[C@@H](O)[C@H]2COc2ccccc2)c1

C27H28N2O4

MolWeight

444.2

TPSA

78.87

logP

3.76

QED

0.56

SAscore

3.31

Similarity

0.58

CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](Cc3ccccc3)S2=O)c1

C26H28N2O4S

MolWeight

464.18

TPSA

78.87

logP

3.36

QED

0.54

SAscore

3.82

Similarity

0.57

CNC(=O)c1cccc(CN2O[C@H](Cc3ccccc3)[C@@H](O)[C@H]2COc2ccccc2)c1

C26H28N2O4

MolWeight

432.2

TPSA

71.03

logP

3.31

QED

0.57

SAscore

3.37

Similarity

0.56

CNC(=O)c1cccc(CN2S[C@H](Cc3ccccc3)[C@@H](O)[C@H]2COc2ccccc2)c1

C26H28N2O3S

MolWeight

448.18

TPSA

61.8

logP

3.93

QED

0.51

SAscore

3.55

Similarity

0.56

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	631.75	???
Molecular Refractivity (MR)	169.744	???
Volume	556	???
Density	1.136	???
pKa	5.248	???
Check Acid	base	???
nHA	7	???
nHD	3	???
nRot	11	???
nRing	5	???
MaxRing	7	???
nHet	11	???
fChar	0	???
nRig	34	???
Flexibility	0.324	???
Stereo Centers	4	???
TPSA	128.64	???
logS	-4.352	???
logP	3.226	???
Medicinal Chemistry
QED	0.232	???
SAscore	3.878	???
SCscore	3.941	???
Fsp³	0.265	???
NPscore	-0.454	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.319	???
MDCK Permeability	-2.3e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	95.145%	???
VD	0.456	???
BBB Penetration	---	???
Fu	10.651%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	++	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	+	???
CYP3A4 substrate	--	???
Excretion
CL	1.826	???
T_1/2	0.966	???
Toxicity
hERG Blockers	+++	???
H-HT	-	???
DILI	++	???
AMES Toxicity	---	???
FDAMDD	+	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.916	???
IGC₅₀	2.078	???
LC₅₀FM	5.884	???
LC₅₀DM	5.25	???
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	0 alert(s)	???
Skin Sensitization Rule	0 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???