Pangu Molecule Optimizer: C24H30ClN7O3S

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.

Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@H](N)C1

Optimized 10

Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3C(N)=O)cc2nc1N1CC1

C22H23ClN6O2

MolWeight

438.16

TPSA

96.6

logP

2.41

QED

0.63

SAscore

3.2

Similarity

0.66

Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3N)cc2nn1

C18H19ClN6O

MolWeight

370.13

TPSA

89.41

logP

3.05

QED

0.7

SAscore

3.14

Similarity

0.52

Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3N)cc2n1C1CC1

C21H24ClN5O

MolWeight

397.17

TPSA

68.56

logP

4.47

QED

0.67

SAscore

3.43

Similarity

0.51

Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3N)cc2[nH]c1=N

C19H21ClN6O

MolWeight

384.15

TPSA

103.27

logP

2.9

QED

0.59

SAscore

3.63

Similarity

0.5

Cc1cnc([C@@H]2CCCCN2C(=O)c2cc(Cl)ccc2N)cc1N1CC[C@@H]1C

C22H27ClN4O

MolWeight

398.19

TPSA

62.46

logP

4.27

QED

0.77

SAscore

3.4

Similarity

0.48

Cc1cn2nc([C@@H]3CCCCN3C(=O)C3(N)CC3)cc2nc1N1CCC1

C19H26N6O

MolWeight

354.22

TPSA

79.76

logP

1.84

QED

0.91

SAscore

3.41

Similarity

0.47

Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3N(C)C)cc2n1C(N)=O

C21H25ClN6O2

MolWeight

428.17

TPSA

88.87

logP

3.07

QED

0.69

SAscore

3.58

Similarity

0.47

CCc1nc2cc([C@@H]3CCCCN3c3cc(Cl)ccc3C3CC3)nn2cc1C

C23H27ClN4

MolWeight

394.19

TPSA

33.43

logP

5.88

QED

0.56

SAscore

3.3

Similarity

0.47

Cc1cn2nc([C@@H]3CCCCN3C(=O)C3=CC3)cc2nc1N

C16H19N5O

MolWeight

297.16

TPSA

76.52

logP

2.06

QED

0.92

SAscore

3.45

Similarity

0.46

CCc1nc2cc([C@@H]3CCCCN3c3cc(Cl)ccc3NC(C)(C)C)nn2cc1C

C24H32ClN5

MolWeight

425.23

TPSA

45.46

logP

6.41

QED

0.54

SAscore

3.46

Similarity

0.45

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	532.07	???
Molecular Refractivity (MR)	140.076	???
Volume	454	???
Density	1.172	???
pKa	6.418	???
Check Acid	base	???
nHA	8	???
nHD	2	???
nRot	5	???
nRing	5	???
MaxRing	9	???
nHet	12	???
fChar	0	???
nRig	30	???
Flexibility	0.167	???
Stereo Centers	2	???
TPSA	125.93	???
logS	-4.325	???
logP	2.967	???
Medicinal Chemistry
QED	0.518	???
SAscore	3.666	???
SCscore	4.911	???
Fsp³	0.458	???
NPscore	-1.65	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
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	0.843	???
MDCK Permeability	-3.1e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	85.145%	???
VD	1.105	???
BBB Penetration	---	???
Fu	10.187%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	-	???
CYP2C9 inhibitor	++	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	+++	???
Excretion
CL	1.556	???
T_1/2	0.234	???
Toxicity
hERG Blockers	++	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	+++	???
FDAMDD	+++	???
Skin Sensitization	---	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.908	???
IGC₅₀	1.513	???
LC₅₀FM	6.359	???
LC₅₀DM	6.839	???
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	1 alert(s)	???
Skin Sensitization Rule	3 alert(s)	???
Aquatic Toxicity Rule	1 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	+	???
HIV inhibitor	---	???