Pangu Molecule Optimizer: C25H43N13O10

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=C1N[C@@H](O)C[C@H]([C@@H]2NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)CCCN)CNC2=O)N1

Optimized 10

N=C1CCC[C@@H]([C@@H]2NC(=O)/C(=C/NC(N)=O)NC(=O)C2CO)C[C@H](O)N1

C15H24N6O5

MolWeight

368.18

TPSA

189.66

logP

-1.39

QED

0.26

SAscore

4.97

Similarity

0.33

CCCC[C@@H](N)CC(=O)N[C@@H]1CC(F)=C[C@H](C#N)NC(=O)[C@@H](CO)NC1=O

C17H26FN5O4

MolWeight

383.2

TPSA

157.34

logP

-0.16

QED

0.38

SAscore

4.89

Similarity

0.33

$CC1=C(NC(=O)Cc2ccccc2)C(=O)N/C(=C\NC(N)=O)C(=O)N[C@H]1[C@@H]1CCC(=N)N[C@@H](O)C1$

C23H29N7O5

MolWeight

483.22

TPSA

198.53

logP

-0.33

QED

0.26

SAscore

4.52

Similarity

0.31

N=C1C[C@@H]([C@@H]2NC(=O)/C(=C/NC(N)=O)NC(=O)C2Cc2ccccc2Cl)C[C@H](O)N1

C19H23ClN6O4

MolWeight

434.15

TPSA

169.43

logP

0.21

QED

0.33

SAscore

4.76

Similarity

0.3

$C#CC(Cl)=CC=CC[C@H]1C(=O)N/C(=C\NC(N)=O)C(=O)N[C@H]1[C@@H]1CC(=N)N[C@@H](O)C1$

C19H23ClN6O4

MolWeight

434.15

TPSA

169.43

logP

-0.4

QED

0.18

SAscore

5.56

Similarity

0.29

N#Cc1nc(N)cc([C@@H]2NC(=O)/C(=C/NC(N)=O)NC(=O)[C@@H](CO)C[C@@H]2CC2CC2)c1Cl

C20H24ClN7O4

MolWeight

461.16

TPSA

196.25

logP

0.64

QED

0.34

SAscore

5.12

Similarity

0.29

N=C1C[C@@H]([C@@H]2NC(=O)[C@@H](CO)NC(=O)/C(=C/NC3CC3)CC=C2CCN)C[C@H](O)N1

C20H32N6O4

MolWeight

420.25

TPSA

172.59

logP

-1.09

QED

0.19

SAscore

5.59

Similarity

0.29

N=C1N[C@@H](O)C[C@H]([C@@H]2NC(=O)/C(=C/NC(N)=O)NC(=O)C[C@@H]2C2CCC2)S1

C16H24N6O4S

MolWeight

396.16

TPSA

169.43

logP

-0.83

QED

0.31

SAscore

4.96

Similarity

0.28

N#CC1N=C(O)[C@H](N)C[C@@H]([C@@H]2NC(=O)/C(=C/NC(N)=O)NC(=O)[C@@H](CO)CC=C2c2ccccc2)S1

C23H27N7O5S

MolWeight

513.18

TPSA

215.95

logP

0.72

QED

0.27

SAscore

5.56

Similarity

0.27

N=C1C=C[C@@H]([C@@H]2NC(=O)/C(=C/NC(N)=O)NC=C2C2CC2)C[C@H](O)N1

C16H22N6O3

MolWeight

346.18

TPSA

152.36

logP

-1.5

QED

0.34

SAscore

5.12

Similarity

0.27

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	685.7	???
Molecular Refractivity (MR)	163.14	???
Volume	603	???
Density	1.137	???
pKa	6.607	???
Check Acid	base	???
nHA	13	???
nHD	16	???
nRot	10	???
nRing	2	???
MaxRing	16	???
nHet	23	???
fChar	0	???
nRig	31	???
Flexibility	0.323	???
Stereo Centers	7	???
TPSA	390.36	???
logS	-1.266	???
logP	-8.673	???
Medicinal Chemistry
QED	0.095	???
SAscore	5.943	???
SCscore	4.714	???
Fsp³	0.6	???
NPscore	1.081	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
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	-0.383	???
MDCK Permeability	-4.2e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	---	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	0.000%	???
VD	0.897	???
BBB Penetration	--	???
Fu	28.237%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	-	???
Excretion
CL	1.528	???
T_1/2	0.029	???
Toxicity
hERG Blockers	--	???
H-HT	-	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	---	???
Carcinogencity	++	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.586	???
IGC₅₀	0.98	???
LC₅₀FM	4.41	???
LC₅₀DM	3.907	???
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	3 alert(s)	???
Aquatic Toxicity Rule	2 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	6 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	+++	???
HIV inhibitor	---	???