Pangu Molecule Optimizer: C33H31F3N6O2

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(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc([O:1]C[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12

Optimized 10

CCc1c(F)ccc2cc(O)cc(-c3ncc4c(OC56CCC7CC(C5)NC(C7)C6=O)cccc4c3CCN)c12

C33H34FN3O3

MolWeight

539.65

TPSA

97.47

logP

5.58

QED

0.3

SAscore

5.72

Similarity

0.34

C#Cc1c(F)c(-c2nccc(F)c2N2CC2)nc(OC[C@@]2(F)CCCN2C2CCC2)c(Cl)c1=O

C24H22ClF3N4O2

MolWeight

490.91

TPSA

58.33

logP

3.93

QED

0.35

SAscore

4.24

Similarity

0.32

C#Cc1cc(F)c2cc1C([C@]1(F)CCCN1c1cccc(OCC3(O)CC4CN(C5CC5)C(C3)C4=O)n1)=CC=C2

C32H31F2N3O3

MolWeight

543.61

TPSA

65.9

logP

4.51

QED

0.43

SAscore

6.16

Similarity

0.3

Cc1c(F)ccc(CC2CCCCN(c3nc(O)c4c(=N)cccc(OC[C@@]5(C)CCC(C)N5)c4n3)C2)c1C#N

C31H37FN6O2

MolWeight

544.68

TPSA

118.15

logP

4.89

QED

0.4

SAscore

4.55

Similarity

0.29

$C#Cc1c(F)ccc(F)c1-c1nccc(N2CCCC[C@H]2c2cc(F)cc(/N=C3\C[C@@H](C)N(CCC)CCCN3)c2N)n1$

C33H38F3N7

MolWeight

589.71

TPSA

82.67

logP

6.37

QED

0.26

SAscore

4.45

Similarity

0.28

Cc1nc(-c2cc3c(C#N)cc(F)cc3cc2-c2ccc(O)nc2)cc(N2CCC(OCC3CC4CCC3CN4)[C@@H](O)C2)n1

C34H35FN6O3

MolWeight

594.69

TPSA

127.42

logP

4.73

QED

0.29

SAscore

5.46

Similarity

0.28

CCOc1c(F)ccc2cc3c(cc12)CN(c1ccc2c(N4CCCC4C4CCCC4)c(-c4nc[nH]n4)cc-2nn1)C3

C33H34FN7O

MolWeight

563.68

TPSA

83.06

logP

6.74

QED

0.24

SAscore

3.95

Similarity

0.28

C#Cc1c(F)c(Cl)c2cnc(N3CC[C@H](O)[C@H](O)C3)nc(-c3cccc(Br)c3)c1-2

C21H16BrClFN3O2

MolWeight

476.73

TPSA

69.48

logP

3.72

QED

0.55

SAscore

3.82

Similarity

0.27

O=C(OC[C@H]1CC[C@H](F)C1)N1C[C@@H]2CCCN2C(c2ccc3c(Br)ccc(F)c3c2F)=N1

C23H23BrF3N3O2

MolWeight

510.35

TPSA

45.14

logP

5.6

QED

0.54

SAscore

4.28

Similarity

0.27

Cc1cc(O)cc2nc(C)c(CN3CCCC(Cc4ccncc4OCCN4CC5CC6CC(C5)(C6)C4)C3=O)c-2n1

C33H41N5O3

MolWeight

555.72

TPSA

91.68

logP

4.78

QED

0.43

SAscore

5.52

Similarity

0.26

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	600.65	???
Molecular Refractivity (MR)	160.495	???
Volume	508	???
Density	1.182	???
pKa	5.867	???
Check Acid	base	???
nHA	8	???
nHD	2	???
nRot	5	???
nRing	8	???
MaxRing	10	???
nHet	11	???
fChar	0	???
nRig	41	???
Flexibility	0.122	???
Stereo Centers	4	???
TPSA	86.64	???
logS	-4.273	???
logP	4.706	???
Medicinal Chemistry
QED	0.319	???
SAscore	5.794	???
SCscore	4.984	???
Fsp³	0.424	???
NPscore	-0.186	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.837	???
MDCK Permeability	-8.1e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	-	???
F_30%	---	???
Distribution
PPB	96.897%	???
VD	3.297	???
BBB Penetration	---	???
Fu	26.622%	???
Metabolism
CYP1A2 inhibitor	+	???
CYP1A2 substrate	++	???
CYP2C9 inhibitor	-	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	+	???
CYP3A4 substrate	++	???
Excretion
CL	3.352	???
T_1/2	0.72	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	+++	???
FDAMDD	+++	???
Skin Sensitization	---	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.714	???
IGC₅₀	1.72	???
LC₅₀FM	5.794	???
LC₅₀DM	5.902	???
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	5 alert(s)	???
NonGenotoxic Carcinogenicity Rule	2 alert(s)	???
Skin Sensitization Rule	1 alert(s)	???
Aquatic Toxicity Rule	2 alert(s)	???
NonBiodegradable Rule	2 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	+++	???
HIV inhibitor	--	???