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

C26H28N2O6S

MolWeight

496.17

TPSA

105.17

logP

3.43

QED

0.47

SAscore

3.59

Similarity

0.68

CNC(=O)c1cccc(CN2N[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@H]2COc2ccccc2)c1

C27H31N3O5

MolWeight

477.23

TPSA

103.29

logP

2.54

QED

0.37

SAscore

3.72

Similarity

0.64

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](O)N2Cc2ccccc2)c1

C26H29N3O4

MolWeight

447.22

TPSA

85.27

logP

2.74

QED

0.49

SAscore

3.55

Similarity

0.61

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(CN2[C@@H](COc3ccccc3)[C@@H](O)[C@H](Cc3ccccc3)N2C)c1

C27H31N3O3

MolWeight

445.24

TPSA

65.04

logP

3.2

QED

0.56

SAscore

3.49

Similarity

0.58

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

C26H28N2O4

MolWeight

432.2

TPSA

71.03

logP

3.62

QED

0.57

SAscore

3.37

Similarity

0.56

C26H28N2O4

MolWeight

432.2

TPSA

71.03

logP

3.31

QED

0.57

SAscore

3.37

Similarity

0.56

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	631.75	???
Molecular Refractivity (MR)	169.744	???
Volume	555	???
Density	1.138	???
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	---	???