Compounds

ALA5272537

Name:
(4S,7S,12bR)-7-[[(1S)-1-carboxy-3-phenyl-propyl]amino]-6-oxo-2,3,4,7,8,12b-Show More⌵

Mol. Formula:
C25H28N2O5

M.W.:
436.51

Type:
---

AlogP:
2.79

Polar Surface Area:
106.94

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA5267769

Name:
(1S)-2-[(2S)-2-[[(1S)-1-carboxy-3-phenyl-propyl]amino]propanoyl]isoindolineShow More⌵

Mol. Formula:
C22H24N2O5

M.W.:
396.44

Type:
---

AlogP:
2.22

Polar Surface Area:
106.94

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA5282443

Name:
(2S,3S)-2-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-3-phenyl-propanoyl]amiShow More⌵

Mol. Formula:
C29H35N5O6

M.W.:
549.63

Type:
---

AlogP:
2.59

Polar Surface Area:
162.51

HBA:
6

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA5281720

Name:
(4S,7S,12bR)-6-oxo-7-[(2-sulfanylacetyl)amino]-2,3,4,7,8,12b-hexahydro-1H-pShow More⌵

Mol. Formula:
C17H20N2O4S

M.W.:
348.42

Type:
---

AlogP:
1.16

Polar Surface Area:
86.71

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA5279614

Name:
(2S)-2-[[(4S)-2-(carboxymethyl)-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]aminShow More⌵

Mol. Formula:
C22H24N2O5

M.W.:
396.44

Type:
---

AlogP:
1.70

Polar Surface Area:
106.94

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA5275273

Name:
rac-(2S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-2H-quinoline-2-Show More⌵

Mol. Formula:
C14H17NO3S

M.W.:
279.36

Type:
---

AlogP:
1.98

Polar Surface Area:
57.61

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.83

DETAILS

ALA5272875

Name:
(S)-3-((S)-3-mercapto-2-methylpropanoyl)thiazolidine-2-carboxylic acid

Mol. Formula:
C8H13NO3S2

M.W.:
235.33

Type:
---

AlogP:
0.54

Polar Surface Area:
57.61

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA5283805

Name:
(3S)-2-(3-sulfanylpropanoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxShow More⌵

Mol. Formula:
C15H16N2O3S

M.W.:
304.37

Type:
---

AlogP:
1.83

Polar Surface Area:
73.40

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA5287967

Name:
(1S)-2-[(2S)-2-[[(1S)-1-carboxy-3-phenyl-propyl]amino]propanoyl]-3,4-dihydrShow More⌵

Mol. Formula:
C23H26N2O5

M.W.:
410.47

Type:
---

AlogP:
2.26

Polar Surface Area:
106.94

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA5266415

Name:
(2S)-4-methyl-2-[(6S,7S)-5-oxo-7-phenyl-6-[[(2S)-3-phenyl-2-sulfanyl-propanShow More⌵

Mol. Formula:
C26H32N2O5S

M.W.:
484.62

Type:
---

AlogP:
3.11

Polar Surface Area:
95.94

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA5220968

Name:
rac-((S)-1-carboxy-2-(1-(3,5-dichlorobenzyl)-1H-imidazol-5-yl)ethyl)leucine

Mol. Formula:
C19H23Cl2N3O4

M.W.:
428.32

6 activity values

2 unique targets

Type:
---

AlogP:
3.32

Polar Surface Area:
104.45

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA5220314

Name:
(2R)-2-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyShow More⌵

Mol. Formula:
C19H23Cl2N3O4

M.W.:
428.32

6 activity values

2 unique targets

Type:
---

AlogP:
3.32

Polar Surface Area:
104.45

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.54

DETAILS

ALA5207978

Name:
Aceneoherqueinone A

Mol. Formula:
C22H22O8

M.W.:
414.41

1 activity values

1 unique targets

Type:
---

AlogP:
1.26

Polar Surface Area:
138.20

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA5177969

Name:
Aceneoherqueinone B

Mol. Formula:
C22H22O8

M.W.:
414.41

1 activity values

1 unique targets

Type:
---

AlogP:
1.26

Polar Surface Area:
138.20

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA5092782

Name:

Mol. Formula:
C104H132N16O28

M.W.:
2054.28

35 activity values

7 unique targets

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4462603

Name:
(3S)-3-acetamido-4-[[(2S)-2-carboxy-3-[1-[[(1S)-1-carboxy-2-(4-hydroxyphenyShow More⌵

Mol. Formula:
C25H33N3O10

M.W.:
535.55

2 activity values

1 unique targets

Type:
Unknown

AlogP:
0.25

Polar Surface Area:
219.43

HBA:
7

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA4294217

Name:
(4S,7S,10aS)-4-[[(2S)-2-[[(1S)-2-[[(4S,7S,10aS)-7-carboxy-5-oxo-2,3,4,7,8,9Show More⌵

Mol. Formula:
C38H46N4O8S4

M.W.:
815.07

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.42

Polar Surface Area:
173.42

HBA:
10

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA4248427

Name:
(R)-1-((S)-3-mercapto-2-methylpropanoyl)-3,3-dimethyl-1,3-azasilolidine-5-cShow More⌵

Mol. Formula:
C10H19NO3SSi

M.W.:
261.42

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4172457

Name:
(S)-2-((S)-2-((2S,3S)-3-amino-2-hydroxydecanamido)propanamido)-3-methylbutaShow More⌵

Mol. Formula:
C18H35N3O5

M.W.:
373.49

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.77

Polar Surface Area:
141.75

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

Microginin 527

Name:
Microginin 527

Mol. Formula:
C25H41N3O7S

M.W.:
527.68

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.15

Polar Surface Area:
176.25

HBA:
7

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.15

DETAILS