Pangu Molecule Optimizer: C23H31N7

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@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1

Optimized 10

N[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c(=O)c3n2)CC1

C24H31N7O

MolWeight

433.26

TPSA

110.75

logP

3.77

QED

0.54

SAscore

2.7

Similarity

0.85

N=c1nc2c(ncn2C2CCCC2)c(NCc2ccccc2)nc1N[C@H]1CC[C@H](N)CC1

C24H32N8

MolWeight

432.27

TPSA

117.53

logP

3.73

QED

0.47

SAscore

2.87

Similarity

0.85

CN1CCC(n2cnc3c(NCc4ccccc4)nc(N[C@H]4CC[C@H](N)CC4)nc32)CC1

C24H34N8

MolWeight

434.29

TPSA

96.92

logP

3.35

QED

0.55

SAscore

2.62

Similarity

0.83

N[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn([C@@H]4CCC4=O)c3n2)CC1

C22H27N7O

MolWeight

405.23

TPSA

110.75

logP

3.05

QED

0.58

SAscore

3.14

Similarity

0.77

C[n+]1c(N[C@H]2CC[C@H](N)CC2)nc(NCc2ccccc2)c2ncn(C3CCCC3)c21

C24H34N7+

MolWeight

420.29

TPSA

84.67

logP

3.66

QED

0.53

SAscore

3.08

Similarity

0.76

N[C@H]1CC[C@H](NC2=NC(NCc3ccccc3)=c3ncn(C4CCCC4)c3=NC=C2)CC1

C25H33N7

MolWeight

431.28

TPSA

92.62

logP

2.52

QED

0.68

SAscore

3.4

Similarity

0.66

CS(=O)(=O)N1Cc2nc(N[C@H]3CC[C@H](N)CC3)nc(NCc3ccccc3)cnc1n2C1CCCC1

C25H36N8O2S

MolWeight

512.27

TPSA

131.06

logP

3.82

QED

0.51

SAscore

4.17

Similarity

0.62

O=c1nc2c(ncn2C2CCCC2)c(NCc2ccccc2)nc1N[C@@H]1CC[CH]N1

C22H26N7O

MolWeight

404.22

TPSA

96.76

logP

2.71

QED

0.58

SAscore

3.59

Similarity

0.62

N[C@@H]1CC[C@H]2Nc3nc(NCc4ccccc4)c4ncn(C5CCCC5)c4c3C2C1

C24H30N6

MolWeight

402.25

TPSA

80.79

logP

4.42

QED

0.6

SAscore

3.89

Similarity

0.6

N[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3cnn(CCF)c3n2)CC1

C20H26FN7

MolWeight

383.22

TPSA

93.68

logP

3.26

QED

0.58

SAscore

2.62

Similarity

0.6

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	405.55	???
Molecular Refractivity (MR)	120.451	???
Volume	386	???
Density	1.051	???
pKa	5.707	???
Check Acid	base	???
nHA	7	???
nHD	3	???
nRot	6	???
nRing	5	???
MaxRing	9	???
nHet	7	???
fChar	0	???
nRig	27	???
Flexibility	0.222	???
Stereo Centers	0	???
TPSA	93.68	???
logS	-5.48	???
logP	4.235	???
Medicinal Chemistry
QED	0.568	???
SAscore	2.517	???
SCscore	4.097	???
Fsp³	0.522	???
NPscore	-0.86	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	0 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.451	???
MDCK Permeability	1.7e-05	???
Pgp-inhibitor	+	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	98.109%	???
VD	6.19	???
BBB Penetration	+++	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	--	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	++	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	--	???
Excretion
CL	1.198	???
T_1/2	0.14	???
Toxicity
hERG Blockers	++	???
H-HT	-	???
DILI	--	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.928	???
IGC₅₀	2.25	???
LC₅₀FM	6.096	???
LC₅₀DM	7.533	???
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	1 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 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	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???