Pangu Molecule Optimizer: C34H32N4O5Zn

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.

C=Cc1c(C)c2n3c1C=c1c(C)c(CCC(=O)O)c4n1[Zn]31n3c(c(CCC(=O)O)c(C)c3C(O)=c3c(C)c(C=C)c(n31)=C2)C=4

Optimized 10

C=Cc1c(C)c2n3c1C=c1c(C)c(CCC(=O)O)c4n1[C]3n1c(C)c(CCC(=O)O)c(C)c1C=4C2

C28H28N3O4

MolWeight

470.21

TPSA

89.39

logP

2.87

QED

0.43

SAscore

5.87

Similarity

0.5

C=Cc1c(C)cn2c1C=c1c(C=C)c(C)c3n1[C]2n1cc(C)c(CCC(=O)O)c1C=3O

C25H24N3O3

MolWeight

414.18

TPSA

72.32

logP

2.64

QED

0.53

SAscore

4.16

Similarity

0.44

C=CC1=C(O)[C@]23N4CC(CCC(=O)O)=C(C)C4=Cc4c(C=C)c(C)c(n42)Cc2c(CCC(=O)O)c(C)c1n23

C30H31N3O5

MolWeight

513.23

TPSA

107.93

logP

5.64

QED

0.46

SAscore

5.25

Similarity

0.43

C=Cc1c2n3c4c1cc(C)n4[C@@]31C(C)=C(CCC(=O)O)C=c3c(CCC(=O)O)c(C)c(n31)=C2

C26H25N3O4

MolWeight

443.18

TPSA

89.39

logP

3.25

QED

0.59

SAscore

5.06

Similarity

0.43

C=CC1=C(O)c2c(C)c(C=C)c3n2[C@@]12C=c1c(CCC(=O)O)c(C)c(n12)=C3

C22H20N2O3

MolWeight

360.15

TPSA

67.39

logP

2.52

QED

0.86

SAscore

5.1

Similarity

0.4

C=Cc1c(C)cn2c1cc1c(C)c(CCC(=O)O)c3cn4c(O)c(CCC(=O)O)c-4c2n13

C24H23N3O5

MolWeight

433.16

TPSA

108.58

logP

3.6

QED

0.36

SAscore

3.72

Similarity

0.38

C=Cc1c(C)c2n3c1C=c1c(C)c(CCC(=O)O)c4n1[C@@]3(C2)NC(CCC(=O)O)=C=4

C23H23N3O4

MolWeight

405.17

TPSA

96.49

logP

1.69

QED

0.64

SAscore

5.24

Similarity

0.38

C=Cc1c(C)c2n3c1C=c1c(C=C)c(C)c4n1[C@]3(N2)C(O)=C(CCC(=O)O)C=4

C22H21N3O3

MolWeight

375.16

TPSA

79.42

logP

2.85

QED

0.75

SAscore

5.29

Similarity

0.38

C=Cc1c(C)cn2c1C=C1C(C)=C(CCC(=O)O)CN1[C]2n1cc(CCC(=O)O)c(C)c1C

C26H30N3O4

MolWeight

448.22

TPSA

87.7

logP

3.95

QED

0.62

SAscore

3.93

Similarity

0.37

C=Cc1c(C)c2n3c1C=c1c(C=C)c(C)c4n1[C]3N(C(CCC(=O)O)=CC=4)C2O

C23H22N3O3

MolWeight

388.17

TPSA

70.63

logP

1.77

QED

0.82

SAscore

4.87

Similarity

0.37

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	642.04	???
Molecular Refractivity (MR)	164.703	???
Volume	None	???
Density	None	???
pKa	5.563	???
Check Acid	acid	???
nHA	7	???
nHD	3	???
nRot	8	???
nRing	8	???
MaxRing	20	???
nHet	10	???
fChar	0	???
nRig	36	???
Flexibility	0.222	???
Stereo Centers	1	???
TPSA	114.55	???
logS	-3.273	???
logP	2.208	???
Medicinal Chemistry
QED	0.22	???
SAscore	5.712	???
SCscore	4.164	???
Fsp³	0.235	???
NPscore	0.273	???
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	0.365	???
MDCK Permeability	-1.8e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	+	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	82.953%	???
VD	0.215	???
BBB Penetration	---	???
Fu	23.918%	???
Metabolism
CYP1A2 inhibitor	+	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	++	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	---	???
Excretion
CL	1.959	???
T_1/2	0.01	???
Toxicity
hERG Blockers	--	???
H-HT	-	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.318	???
IGC₅₀	1.562	???
LC₅₀FM	6.097	???
LC₅₀DM	4.95	???
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	3 alert(s)	???
NonGenotoxic Carcinogenicity Rule	1 alert(s)	???
Skin Sensitization Rule	2 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	---	???