Pangu Molecule Optimizer: C36H43N3O7

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.

N[C@@H](O)O[C@@H]1Cc2ccccc2[C@@H]1[C@@H]1CN[C@@](Cc2ccccc2)(CC(O)C(Cc2ccccc2)NC(=O)O[C@H]2CCOC2)C1=O

Optimized 10

N[C@@H](O)O[C@@H]1Cc2ccccc2[C@@H]1CC(O)C(Cc1ccccc1)NC(=O)c1ccccc1

C27H30N2O4

MolWeight

446.22

TPSA

104.81

logP

2.86

QED

0.38

SAscore

3.79

Similarity

0.55

N[C@@H](O)O[C@@H]1Cc2ccccc2[C@@H]1[C@@H]1CNC(Cc2ccccc2)(CC(O)C(=O)Nc2ccccc2Cl)C1

C30H34ClN3O4

MolWeight

535.22

TPSA

116.84

logP

3.46

QED

0.27

SAscore

4.48

Similarity

0.53

N[C@@H](O)O[C@@H]1Cc2ccccc2[C@@H]1CC(O)C(Cc1ccccc1)Nc1ccccc1

C26H30N2O3

MolWeight

418.23

TPSA

87.74

logP

3.07

QED

0.4

SAscore

3.87

Similarity

0.52

N[C@@H](O)O[C@@H]1Cc2ccccc2[C@@H]1N1CC(=O)C(Cc2ccccc2)(Cc2ccccc2)C1

C28H30N2O3

MolWeight

442.23

TPSA

75.79

logP

3.42

QED

0.55

SAscore

3.89

Similarity

0.51

N[C@@H](O)O[C@@H]1Cc2ccccc2[C@@H]1CC(O)[C@@H](Cc1ccccc1)NC(=O)ON1CCOCC1

C25H33N3O6

MolWeight

471.24

TPSA

126.51

logP

1.99

QED

0.4

SAscore

4.25

Similarity

0.5

N[C@@H](O)O[C@@H]1Cc2ccccc2[C@@H]1NC(O)C(CC(=O)Nc1ccccc1)Cc1ccccc1

C27H31N3O4

MolWeight

461.23

TPSA

116.84

logP

2.63

QED

0.3

SAscore

3.98

Similarity

0.49

N[C@@H](O)Oc1ccccc1[C@@H]1CNC(Cc2ccccc2)(Cc2ccccc2)C1=O

C25H26N2O3

MolWeight

402.19

TPSA

84.58

logP

3.0

QED

0.53

SAscore

3.46

Similarity

0.49

N[C@@H](O)O[C@@H]1Cc2ccccc2[C@@H]1CC(O)[C@@]1(Cc2ccccc2)Nc2ccccc21

C26H28N2O3

MolWeight

416.21

TPSA

87.74

logP

2.43

QED

0.44

SAscore

4.33

Similarity

0.47

N[C@@H](O)O[C@@H]1Cc2ccccc2[C@@H]1CC(O)(Cc1ccccc1)NC(=O)c1ccccc1

C26H28N2O4

MolWeight

432.2

TPSA

104.81

logP

2.54

QED

0.41

SAscore

3.91

Similarity

0.46

N[C@@H](O)O[C@@H]1Cc2ccccc2[C@@H]1NC1C[C@@](Cc2ccccc2)(c2ccccc2F)C(=O)O1

C27H27FN2O4

MolWeight

462.2

TPSA

93.81

logP

2.7

QED

0.37

SAscore

4.33

Similarity

0.45

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	629.75	???
Molecular Refractivity (MR)	170.729	???
Volume	575	???
Density	1.095	???
pKa	6.118	???
Check Acid	base	???
nHA	9	???
nHD	5	???
nRot	12	???
nRing	6	???
MaxRing	9	???
nHet	10	???
fChar	0	???
nRig	34	???
Flexibility	0.353	???
Stereo Centers	8	???
TPSA	152.37	???
logS	-2.708	???
logP	2.593	???
Medicinal Chemistry
QED	0.19	???
SAscore	4.89	???
SCscore	4.603	???
Fsp³	0.444	???
NPscore	0.654	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.072	???
MDCK Permeability	-1.9e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	+	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	83.906%	???
VD	0.842	???
BBB Penetration	-	???
Fu	47.486%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	-	???
CYP2C9 substrate	+	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	+++	???
Excretion
CL	1.828	???
T_1/2	0.696	???
Toxicity
hERG Blockers	++	???
H-HT	++	???
DILI	+++	???
AMES Toxicity	+++	???
FDAMDD	-	???
Skin Sensitization	---	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.115	???
IGC₅₀	1.385	???
LC₅₀FM	5.453	???
LC₅₀DM	5.413	???
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	1 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	2 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	2 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	++	???
HIV inhibitor	---	???