Pangu Molecule Optimizer: C28H36Cl2N4O2

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.

CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(OC)c(Cl)c1.Cl

Optimized 10

CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2)c1ccc(OC)cc1Cl

C26H31ClN4O2

MolWeight

466.21

TPSA

68.18

logP

5.99

QED

0.46

SAscore

3.58

Similarity

0.62

CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)C2=O)c1ccc(OC)c(C)c1Cl

C26H29ClN4O3

MolWeight

480.19

TPSA

85.25

logP

5.57

QED

0.47

SAscore

3.6

Similarity

0.57

CCC(CC)(NC(=O)c1c(C)nn2c1NC(C)=CC=C2OC)c1ccc(Cl)cc1

C22H27ClN4O2

MolWeight

414.18

TPSA

68.18

logP

4.96

QED

0.69

SAscore

3.38

Similarity

0.48

CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](C)CC2=O)c1ccc(OC)cc1

C21H28N4O3

MolWeight

384.22

TPSA

85.25

logP

3.56

QED

0.8

SAscore

3.48

Similarity

0.47

CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CS2)C(=O)NCC(C)CCl

C23H32ClN5O2S

MolWeight

477.2

TPSA

88.05

logP

4.27

QED

0.47

SAscore

4.29

Similarity

0.42

CCC(CC)(NC(=O)c1c(C)nn2c1C[C@@H](C)C2)c1ccccc1Cl

C20H26ClN3O

MolWeight

359.18

TPSA

46.92

logP

4.54

QED

0.85

SAscore

3.56

Similarity

0.42

CCC(CC)(NC(=O)c1cnn2c1N(c1ccccc1)CC2)c1ccc(OC)cc1Cl

C24H27ClN4O2

MolWeight

438.18

TPSA

59.39

logP

4.79

QED

0.55

SAscore

2.88

Similarity

0.41

CCC(CC)(NC(=O)c1c(C)nn2c1NCC[C@H]2CO)c1ccc(C)cc1

C21H30N4O2

MolWeight

370.24

TPSA

79.18

logP

2.87

QED

0.73

SAscore

3.56

Similarity

0.41

CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](C)C2)c1ccc(Cl)o1

C17H23ClN4O2

MolWeight

350.15

TPSA

72.09

logP

3.63

QED

0.86

SAscore

4.15

Similarity

0.39

CCC(CC)(NC(=O)c1c(C)nn2c1[C@H]2C)c1ccc(Cl)cc1Cl

C18H21Cl2N3O

MolWeight

365.11

TPSA

46.92

logP

4.6

QED

0.82

SAscore

3.77

Similarity

0.38

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	531.53	???
Molecular Refractivity (MR)	148.687	???
Volume	461	???
Density	1.153	???
pKa	4.819	???
Check Acid	acid	???
nHA	5	???
nHD	2	???
nRot	7	???
nRing	4	???
MaxRing	9	???
nHet	8	???
fChar	0	???
nRig	23	???
Flexibility	0.304	???
Stereo Centers	1	???
TPSA	68.18	???
logS	-6.927	???
logP	7.013	???
Medicinal Chemistry
QED	0.344	???
SAscore	3.725	???
SCscore	4.454	???
Fsp³	0.429	???
NPscore	-0.675	???
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	0.527	???
MDCK Permeability	1.1e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	100.000%	???
VD	0.763	???
BBB Penetration	--	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	-	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	-	???
CYP3A4 substrate	+++	???
Excretion
CL	1.969	???
T_1/2	0.994	???
Toxicity
hERG Blockers	+	???
H-HT	++	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	---	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.995	???
IGC₅₀	2.357	???
LC₅₀FM	6.728	???
LC₅₀DM	6.815	???
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	3 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	+++	???
HIV inhibitor	---	???