Compounds

Type:
Small molecule

AlogP:
0.89

Polar Surface Area:
49.83

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA4175727

Name:
(+/-)-trans-2-(oxiran-2-yl)-4-phenylbutanoic acid

Mol. Formula:
C12H14O3

M.W.:
206.24

Type:
Small molecule

AlogP:
1.72

Polar Surface Area:
49.83

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA4173750

Name:
(+/-)-trans-4-methyl-2-(oxiran-2-yl)pentanoic acid

Mol. Formula:
C8H14O3

M.W.:
158.20

Type:
Small molecule

AlogP:
1.13

Polar Surface Area:
49.83

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA4169911

Name:
(+/-)-trans-3-cyclobutyl-2-(thiiran-2-yl)propanoic acid

Mol. Formula:
C9H14O2S

M.W.:
186.28

Type:
Small molecule

AlogP:
1.99

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA4166484

Name:
(+/-)-trans-3-cyclopropyl-2-(thiiran-2-yl)propanoic acid

Mol. Formula:
C8H12O2S

M.W.:
172.25

Type:
Small molecule

AlogP:
1.60

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4165531

Name:
(+/-)-trans-4-phenyl-2-(thiiran-2-yl)butanoic acid

Mol. Formula:
C12H14O2S

M.W.:
222.31

Type:
Small molecule

AlogP:
2.44

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA4163047

Name:
(+/-)-cis-4-methyl-2-(oxiran-2-yl)pentanoic acid

Mol. Formula:
C8H14O3

M.W.:
158.20

Type:
Small molecule

AlogP:
1.13

Polar Surface Area:
49.83

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA4161983

Name:
(+/-)-trans-3-cyclobutyl-2-(oxiran-2-yl)propanoic acid

Mol. Formula:
C9H14O3

M.W.:
170.21

Type:
Small molecule

AlogP:
1.28

Polar Surface Area:
49.83

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA4159548

Name:
(+/-)-cis-4-methyl-2-(thiiran-2-yl)pentanoic acid

Mol. Formula:
C8H14O2S

M.W.:
174.26

Type:
Small molecule

AlogP:
1.85

Polar Surface Area:
37.30

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA4159372

Name:
(+/-)-trans-2-(oxiran-2-yl)pentanoic acid

Mol. Formula:
C7H12O3

M.W.:
144.17

Type:
Small molecule

AlogP:
0.89

Polar Surface Area:
49.83

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA1955932

Name:
(3S,6S,9R)-9-amino-3-benzyl-6-sec-butyl-1,4,7-triazacyclotridecane-2,5,8-trShow More⌵

Mol. Formula:
C21H32N4O3

M.W.:
388.51

Type:
Protein

AlogP:
0.87

Polar Surface Area:
113.32

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA1955931

Name:
(2S,6R,9S,12S)-13-amino-6-(4-aminobutyl)-2,12-dibenzyl-9-sec-butyl-4,7,10,1Show More⌵

Mol. Formula:
C31H44N6O6

M.W.:
596.73

Type:
Protein

AlogP:
1.22

Polar Surface Area:
205.74

HBA:
6

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA1955929

Name:
(S)-2-{3-[(3S,6S,9S)-3-Benzyl-6-((S)-sec-butyl)-2,5,8-trioxo-1,4,7triaza-cyShow More⌵

Mol. Formula:
C31H41N5O6

M.W.:
579.70

Type:
Small molecule

AlogP:
1.91

Polar Surface Area:
165.73

HBA:
5

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA1955928

Name:
(2S,2'S)-2,2'-((3S,6S,9R,16S,19S,22R)-3,16-dibenzyl-6,19-di-sec-butyl-2,5,8Show More⌵

Mol. Formula:
C62H82N10O12

M.W.:
1159.40

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA1955927

Name:
Namalide

Mol. Formula:
C31H41N5O6

M.W.:
579.70

Type:
Small molecule

AlogP:
1.91

Polar Surface Area:
165.73

HBA:
5

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA563098

Name:
N1-benzyl-N4-((tetrahydrofuran-2-yl)methyl)-N4-(thiophen-2-ylmethyl)benzeneShow More⌵

Mol. Formula:
C23H26N2O5S3

M.W.:
506.67

10 activity values

10 unique targets

Type:
Small molecule

AlogP:
3.60

Polar Surface Area:
92.78

HBA:
6

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA564664

Name:
benzyl 2-(5-(2-fluorophenyl)-1,3,4-oxadiazol-2-ylthio)acetate

Mol. Formula:
C17H13FN2O3S

M.W.:
344.37

17 activity values

15 unique targets

Type:
Small molecule

AlogP:
3.71

Polar Surface Area:
65.22

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA483958

Name:
(1R,2S)-methyl 2-((1R,2S)-2-(benzyloxycarbonylamino)cyclobutanecarboxamido)Show More⌵

Mol. Formula:
C19H24N2O5

M.W.:
360.41

2 unique targets

Type:
Small molecule

AlogP:
1.76

Polar Surface Area:
93.73

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA483957

Name:
(1S,2R)-methyl 2-((1S,2R)-2-(benzyloxycarbonylamino)cyclobutanecarboxamido)Show More⌵

Mol. Formula:
C19H24N2O5

M.W.:
360.41

2 unique targets

Type:
Small molecule

AlogP:
1.76

Polar Surface Area:
93.73

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.75

DETAILS

ALA520985

Name:
methyl 5-((1S,2R)-2-(benzyloxycarbonylamino)cyclobutanecarboxamido)pentanoaShow More⌵

Mol. Formula:
C19H26N2O5

M.W.:
362.43