Compounds

ALA4211762

Name:
5-amino-3-((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yShow More⌵

Mol. Formula:
C11H15N5O5

M.W.:
297.27

10 activity values

1 unique targets

Type:
Small molecule

AlogP:
-2.61

Polar Surface Area:
159.51

HBA:
9

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3735543

Name:
5-(5-chloro-1H-benzo[d][1,2,3]triazol-1-ylsulfonyl)benzo[d]oxazol-2(3H)-one

Mol. Formula:
C13H7ClN4O4S

M.W.:
350.74

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.76

Polar Surface Area:
110.85

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA2208234

Name:
12-O-dodecanoyl-7-oxo-5-ene-phorbol-13-acetate

Mol. Formula:
C34H50O9

M.W.:
602.77

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.15

Polar Surface Area:
147.43

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA1076492

Name:
((3S,4aR,6aR,6bS,8aR,10aS,16aR,16bR)-3-acetoxy-13-(3-chlorophenyl)-10a-isopShow More⌵

Mol. Formula:
C42H56ClN3O6

M.W.:
734.38

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
7.99

Polar Surface Area:
101.53

HBA:
9

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA1076491

Name:
((3S,4aR,6aR,6bS,8aR,10aS,16aR,16bR)-3-acetoxy-13-(1,3-dioxolan-4-yl)-10a-iShow More⌵

Mol. Formula:
C39H57N3O8

M.W.:
695.90

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
5.85

Polar Surface Area:
119.99

HBA:
11

HBD:
---

#RO5 Violations:
3

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA1086993

Name:
28-O-Bromoacetylbetulin

Mol. Formula:
C32H51BrO3

M.W.:
563.66

3 activity values

3 unique targets

Type:
Small molecule

AlogP:
7.94

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA1076490

Name:
28-O-(N-Acetylanthraniloyl)betulin

Mol. Formula:
C39H57NO4

M.W.:
603.89

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
8.82

Polar Surface Area:
75.63

HBA:
4

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA1076489

Name:
28-O-Cinnamoylbetulin

Mol. Formula:
C39H56O3

M.W.:
572.87

7 activity values

7 unique targets

Type:
Small molecule

AlogP:
9.26

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA1076488

Name:
28-O-Nicotinoylbetulin

Mol. Formula:
C36H53NO3

M.W.:
547.82

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
8.26

Polar Surface Area:
59.42

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA1076487

Name:
3,28-Di-O-levulinoylbetulin

Mol. Formula:
C40H62O6

M.W.:
638.93

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
8.84

Polar Surface Area:
86.74

HBA:
6

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA1076486

Name:
Betulinyl 28-carboxymethoxycarvacrolate

Mol. Formula:
C42H64O4

M.W.:
632.97

4 activity values

3 unique targets

Type:
Small molecule

AlogP:
10.06

Polar Surface Area:
55.76

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA1076485

Name:
28-O-Chrysanthemoylbetulin

Mol. Formula:
C40H64O3

M.W.:
592.95

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
9.79

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA1086992

Name:
3-O-Acetylbetulinyl-28-nitrile

Mol. Formula:
C32H49NO2

M.W.:
479.75

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
8.10

Polar Surface Area:
50.09

HBA:
3

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA1087879

Name:
3-Acetoxymebetulinyl-28-nitrile

Mol. Formula:
C32H48N2O2

M.W.:
492.75

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
8.09

Polar Surface Area:
62.45

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA1087753

Name:
betulin-28-oxime

Mol. Formula:
C30H49NO2

M.W.:
455.73

17 activity values

7 unique targets

Type:
Small molecule

AlogP:
7.46

Polar Surface Area:
52.82

HBA:
3

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA1076459

Name:
3-O-Acetyl-28-O-mesylbetulin

Mol. Formula:
C33H54O5S

M.W.:
562.86

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
7.55

Polar Surface Area:
69.67

HBA:
5

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA1087415

Name:
3-O-Acetylbetulin

Mol. Formula:
C32H52O3

M.W.:
484.77

33 activity values

13 unique targets

Type:
Small molecule

AlogP:
7.57

Polar Surface Area:
46.53

HBA:
3

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA1076458

Name:
3-O-Acetyl-28-O-tetrahydropyranylbetulin

Mol. Formula:
C37H60O4

M.W.:
568.88

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
9.12

Polar Surface Area:
44.76

HBA:
4

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA1076457

Name:
28-O-Tetrahydropyranylbetulin

Mol. Formula:
C35H58O3

M.W.:
526.85

13 activity values

3 unique targets

Type:
Small molecule

AlogP:
8.55

Polar Surface Area:
38.69

HBA:
3

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA1076456

Name:
L-Aspartyl amide of betulonic acid

Mol. Formula:
C36H55NO6

M.W.:
597.84

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
6.43

Polar Surface Area:
98.77

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.28

DETAILS