Pangu Molecule Optimizer: C60H74N12O10

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[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCNC(=O)CCCN(CC(N)=O)C(=O)[C@H](Cc2ccccc2)NC1=O

Optimized 10

C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CCCN(Cc2c[nH]c3ccccc23)C(=O)C1=O

C24H33N5O5

MolWeight

471.25

TPSA

157.62

logP

1.2

QED

0.29

SAscore

4.2

Similarity

0.36

C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CCCN(Cc2c[nH]c3ccccc23)C(=O)[C@H]1C1C=CC=C1

C29H39N5O4

MolWeight

521.3

TPSA

140.55

logP

2.34

QED

0.34

SAscore

4.67

Similarity

0.34

C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CCCN(Cc2ccccc2)c2ccccc21

C26H36N4O3

MolWeight

452.28

TPSA

107.69

logP

2.69

QED

0.48

SAscore

3.91

Similarity

0.34

CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CCCN(Cc2c[nH]c3ccccc23)C(=O)N1

C24H36N6O3

MolWeight

456.28

TPSA

132.35

logP

2.37

QED

0.41

SAscore

4.15

Similarity

0.32

C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)CCCN(Cc2c[nH]c3ccccc23)[C@@H]1C1CC1

C26H39N5O3

MolWeight

469.31

TPSA

123.48

logP

2.48

QED

0.38

SAscore

4.41

Similarity

0.32

CS(=O)(=O)N1CCCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(Cc2ccccc2)CC1

C25H30N4O4S

MolWeight

482.2

TPSA

102.58

logP

2.12

QED

0.58

SAscore

3.33

Similarity

0.31

C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)CCCN(Cc2ccccc2)C1=O

C21H32N4O4

MolWeight

404.24

TPSA

124.76

logP

0.49

QED

0.49

SAscore

3.82

Similarity

0.31

C[C@@H](O)[C@H]1CN(Cc2c[nH]c3ccccc23)CCCC(=O)N[C@@H](CCCCN)C(=O)N1

C23H35N5O3

MolWeight

429.27

TPSA

123.48

logP

1.03

QED

0.42

SAscore

4.06

Similarity

0.31

C[C@@H](O)[C@@H]1NC(=O)CCCN(Cc2c[nH]c3ccccc23)C(=O)N1Cc1ccccc1

C24H28N4O3

MolWeight

420.22

TPSA

88.67

logP

2.7

QED

0.59

SAscore

3.78

Similarity

0.29

C[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NCCCc2ccccc21

C23H27N3O2

MolWeight

377.21

TPSA

77.15

logP

2.82

QED

0.57

SAscore

3.84

Similarity

0.28

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	1123.33	???
Molecular Refractivity (MR)	307.72	???
Volume	1033	???
Density	1.087	???
pKa	7.206	???
Check Acid	base	???
nHA	11	???
nHD	12	???
nRot	15	???
nRing	7	???
MaxRing	28	???
nHet	22	???
fChar	0	???
nRig	69	???
Flexibility	0.217	???
Stereo Centers	7	???
TPSA	344.93	???
logS	-2.926	???
logP	1.343	???
Medicinal Chemistry
QED	0.065	???
SAscore	6.065	???
SCscore	4.993	???
Fsp³	0.383	???
NPscore	0.406	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.308	???
MDCK Permeability	-1.4e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	---	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	84.447%	???
VD	1.74	???
BBB Penetration	---	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	++	???
Excretion
CL	3.834	???
T_1/2	0.0	???
Toxicity
hERG Blockers	+++	???
H-HT	++	???
DILI	+	???
AMES Toxicity	---	???
FDAMDD	+	???
Skin Sensitization	---	???
Carcinogencity	++	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.711	???
IGC₅₀	1.835	???
LC₅₀FM	5.052	???
LC₅₀DM	2.45	???
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	3 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	+++	???
HIV inhibitor	---	???