Compounds

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4208547

Name:
2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine

Mol. Formula:
C14H22BNO2

M.W.:
247.15

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4204214

Name:
1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine

Mol. Formula:
C8H18BNO2

M.W.:
171.05

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4203259

Name:
(2R)-2-(((1-amino-3-methylbutyl)(hydroxy)phosphoryl)formamido)-4-methylpentShow More⌵

Mol. Formula:
C12H25N2O5P

M.W.:
308.31

Type:
Small molecule

AlogP:
1.80

Polar Surface Area:
129.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA3143145

Name:
4-Amino-3-hydroxy-6-methyl-heptanoic acid {2-methyl-1-[2-methyl-1-(3-methylShow More⌵

Mol. Formula:
C23H46N4O4

M.W.:
442.65

Type:
Small molecule

AlogP:
1.55

Polar Surface Area:
133.55

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA3143143

Name:
3-Amino-2-hydroxy-5-methyl-hexanoic acid {2-methyl-1-[2-methyl-1-(3-methyl-Show More⌵

Mol. Formula:
C22H44N4O4

M.W.:
428.62

Type:
Small molecule

AlogP:
1.16

Polar Surface Area:
133.55

HBA:
5

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA2370765

Name:
2-{2-[2-(3-Amino-5-methyl-hexanoylamino)-3-methyl-butyrylamino]-3-methyl-buShow More⌵

Mol. Formula:
C21H38N4O7

M.W.:
458.56

Type:
Small molecule

AlogP:
0.08

Polar Surface Area:
187.92

HBA:
6

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA2370764

Name:
2-{2-[2-(3-Amino-2-hydroxy-5-methyl-hexanoylamino)-3-methyl-butyrylamino]-3Show More⌵

Mol. Formula:
C21H38N4O8

M.W.:
474.56

7 activity values

Type:
Small molecule

AlogP:
-0.95

Polar Surface Area:
208.15

HBA:
7

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA2370758

Name:
2-[2-(2-tert-Butoxycarbonylamino-3-methyl-butyrylamino)-3-methyl-butyrylamiShow More⌵

Mol. Formula:
C19H33N3O8

M.W.:
431.49

Type:
Protein

AlogP:
0.72

Polar Surface Area:
171.13

HBA:
6

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA2370757

Name:
2-{2-[2-(2-Hydroxy-5-methyl-hexanoylamino)-3-methyl-butyrylamino]-3-methyl-Show More⌵

Mol. Formula:
C21H38ClN3O8

M.W.:
496.00

Type:
Small molecule

AlogP:
0.11

Polar Surface Area:
182.13

HBA:
6

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA2370755

Name:
2-{2-[2-(4-Amino-3-hydroxy-6-methyl-heptanoylamino)-3-methyl-butyrylamino]-Show More⌵

Mol. Formula:
C22H41ClN4O8

M.W.:
525.04

Type:
Small molecule

AlogP:
-0.56

Polar Surface Area:
208.15

HBA:
7

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA2153736

Name:
2-((((R)-1-amino-3-methylbutyl)(hydroxy)phosphoryl)methyl)-4-methylpentanoiShow More⌵

Mol. Formula:
C12H26NO4P

M.W.:
279.32

Type:
Small molecule

AlogP:
2.33

Polar Surface Area:
100.62

HBA:
3

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA2153735

Name:
(2S)-2-((1-amino-3-methylbutyl)(hydroxy)phosphoryloxy)-4-methylpentanoic acShow More⌵

Mol. Formula:
C11H24NO5P

M.W.:
281.29

Type:
Small molecule

AlogP:
2.02

Polar Surface Area:
109.85

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA1689155

Name:
2-(3-Amino-2-hydroxy-5-methyl-hexanoylamino)-4-methyl-pentanoic acid

Mol. Formula:
C13H26N2O4

M.W.:
274.36

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
0.34

Polar Surface Area:
112.65

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA1160058

Name:
2-[(1-Ammonium-3-methyl-butyl)-hydroxy-phosphinoyloxymethyl]-4-methyl-pentaShow More⌵

Mol. Formula:
C12H26NO5P

M.W.:
295.32

Type:
Small molecule

AlogP:
2.27

Polar Surface Area:
109.85

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA1160057

Name:
2-[(1-Ammonium-2-phenyl-ethyl)-hydroxy-phosphinoyloxymethyl]-4-methyl-pentaShow More⌵

Mol. Formula:
C15H24NO5P

M.W.:
329.33

Type:
Small molecule

AlogP:
2.46

Polar Surface Area:
109.85

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

Bestatin hydrochloride

Name:
2-(3-Amino-2-hydroxy-4-phenyl-butyrylamino)-4-methyl-pentanoic acid HCl

Mol. Formula:
C16H25ClN2O4

M.W.:
344.84

37 activity values

12 unique targets

Type:
Small molecule

AlogP:
0.53

Polar Surface Area:
112.65

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA254285

Name:
(R)-3-[((S)-1-amino-3-phenyl-propyl)-hydroxy-phosphinoyl]-2-benzyl-propioniShow More⌵

Mol. Formula:
C19H24NO4P

M.W.:
361.38