Pangu Molecule Optimizer: C24H24N4O5

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(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3[C@@H]3C[C@@H](O)CN32)cc1

Optimized 10

N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3[C@H]3C[C@@H](O)CN23)cc1

C24H24N4O5

MolWeight

448.17

TPSA

129.18

logP

1.32

QED

0.36

SAscore

4.0

Similarity

1.0

N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3N3C[C@@H](O)C[C@H]23)cc1

C24H24N4O5

MolWeight

448.17

TPSA

129.18

logP

0.87

QED

0.36

SAscore

4.09

Similarity

0.92

N=C(N)c1ccc([C@@H]2[CH]CN3C[C@H](O)C[C@H]3[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]23)cc1

C26H27N4O5

MolWeight

475.2

TPSA

129.18

logP

1.15

QED

0.34

SAscore

4.26

Similarity

0.8

N=C(N)c1ccc([C@@H]2NC[C@H](O)C[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]32)cc1

C23H24N4O5

MolWeight

436.17

TPSA

137.97

logP

0.8

QED

0.32

SAscore

3.8

Similarity

0.71

N=C(N)c1ccc([C@@H]2[C@H](O)C[CH][C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]32)cc1

C23H22N3O5

MolWeight

420.16

TPSA

125.94

logP

1.32

QED

0.39

SAscore

3.95

Similarity

0.7

N=C(N)c1ccc([C@@H]2C3C=C[C@@H](O)C[C@@H]3[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]32)cc1

C26H25N3O5

MolWeight

459.18

TPSA

125.94

logP

1.82

QED

0.28

SAscore

4.19

Similarity

0.69

C[C@@H]1C[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H](c2ccc(C(=N)N)cc2)C1

C24H25N3O4

MolWeight

419.18

TPSA

105.71

logP

3.12

QED

0.45

SAscore

3.58

Similarity

0.69

N=C(N)c1ccc([CH][C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]2[C@H]2C[C@H](O)C2)cc1

C24H24N3O5

MolWeight

434.17

TPSA

125.94

logP

1.95

QED

0.36

SAscore

3.7

Similarity

0.67

N=C(N)c1ccc([C@@H]2NC[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]32)cc1

C21H20N4O4

MolWeight

392.15

TPSA

117.74

logP

0.98

QED

0.41

SAscore

3.58

Similarity

0.67

N=C(N)c1ccc([C@@H]2[CH]C[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]32)cc1

C22H20N3O4

MolWeight

390.15

TPSA

105.71

logP

2.07

QED

0.47

SAscore

3.64

Similarity

0.67

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	448.48	???
Molecular Refractivity (MR)	116.419	???
Volume	387	???
Density	1.159	???
pKa	5.881	???
Check Acid	base	???
nHA	7	???
nHD	3	???
nRot	4	???
nRing	6	???
MaxRing	11	???
nHet	9	???
fChar	0	???
nRig	32	???
Flexibility	0.125	???
Stereo Centers	5	???
TPSA	129.18	???
logS	-3.92	???
logP	0.991	???
Medicinal Chemistry
QED	0.361	???
SAscore	3.995	???
SCscore	4.385	???
Fsp³	0.375	???
NPscore	0.125	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.029	???
MDCK Permeability	-2.0e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	-	???
HIA	++	???
F_20%	+++	???
F_30%	---	???
Distribution
PPB	68.334%	???
VD	1.624	???
BBB Penetration	--	???
Fu	24.315%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	---	???
Excretion
CL	0.935	???
T_1/2	0.347	???
Toxicity
hERG Blockers	+	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	-	???
Skin Sensitization	--	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.632	???
IGC₅₀	1.931	???
LC₅₀FM	5.188	???
LC₅₀DM	7.184	???
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	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???