Compounds

3 unique targets

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4751079

Name:
NA

Mol. Formula:
C109H131N23O22

M.W.:
2115.39

3 unique targets

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4527030

Name:
Pestalone C

Mol. Formula:
C20H19BrO6

M.W.:
435.27

7 activity values

Type:
Unknown

AlogP:
4.13

Polar Surface Area:
115.06

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA4464310

Name:
Pestalone E

Mol. Formula:
C20H19ClO6

M.W.:
390.82

12 activity values

7 unique targets

Type:
Unknown

AlogP:
4.02

Polar Surface Area:
115.06

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4217006

Name:
Rac-N-(4-Amino-6-methylene-5-(4-phenoxyphenyl)-7,8-dihydro-6Hpyrimido[5,4-bShow More⌵

Mol. Formula:
C25H21N5O2

M.W.:
423.48

6 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.17

Polar Surface Area:
95.06

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4168800

Name:
Macrophilone C

Mol. Formula:
C11H11N3O2S

M.W.:
249.29

17 activity values

9 unique targets

Type:
Small molecule

AlogP:
0.62

Polar Surface Area:
88.97

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA4160862

Name:
Macrophilone D

Mol. Formula:
C11H11N3O3S

M.W.:
265.29

13 activity values

6 unique targets

Type:
Small molecule

AlogP:
-0.37

Polar Surface Area:
112.03

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.52

DETAILS

ALA4130265

Name:
3,4-difluoro-2-(phenylamino)benzoicacid

Mol. Formula:
C13H9F2NO2

M.W.:
249.22

Type:
Small molecule

AlogP:
3.41

Polar Surface Area:
49.33

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA4130057

Name:
(4-methylpiperazin-1-yl)(2-(phenylamino)phenyl)methanone

Mol. Formula:
C18H21N3O

M.W.:
295.39

Type:
Small molecule

AlogP:
2.82

Polar Surface Area:
35.58

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.95

DETAILS

ALA4129409

Name:
3,4-difluoro-2-((2-fluorophenyl)amino)benzamide

Mol. Formula:
C13H9F3N2O

M.W.:
266.22

Type:
Small molecule

AlogP:
2.95

Polar Surface Area:
55.12

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.90

DETAILS

ALA4129239

Name:
3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)-N,N-dimethylbenzamide

Mol. Formula:
C15H12F3IN2O

M.W.:
420.17

Type:
Small molecule

AlogP:
4.15

Polar Surface Area:
32.34

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4128697

Name:
Methyl 3,4-difluoro-2-((2-fluoro-4-iodophenyl)(methyl)amino)benzoate

Mol. Formula:
C15H11F3INO2

M.W.:
421.16

Type:
Small molecule

AlogP:
4.26

Polar Surface Area:
29.54

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA4128403

Name:
Methyl 3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)benzoate

Mol. Formula:
C14H9F3INO2

M.W.:
407.13

Type:
Small molecule

AlogP:
4.24

Polar Surface Area:
38.33

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA4128260

Name:
3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)-N-methylbenzamide

Mol. Formula:
C14H10F3IN2O

M.W.:
406.14

Type:
Small molecule

AlogP:
3.81

Polar Surface Area:
41.13

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA4127601

Name:
3,4-difluoro-2-(phenylamino)phenyl(4-methylpiperazin-1-yl)methanone

Mol. Formula:
C18H19F2N3O

M.W.:
331.37

Type:
Small molecule

AlogP:
3.10

Polar Surface Area:
35.58

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.94

DETAILS

ALA4127455

Name:
3,4-difluoro-2-((2-fluoro-4-iodophenyl)(methyl)amino)benzoicacid

Mol. Formula:
C14H9F3INO2

M.W.:
407.13

Type:
Small molecule

AlogP:
4.17

Polar Surface Area:
40.54

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA4127424

Name:
N-(2-(dimethylamino)ethyl)-3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)-N-Show More⌵

Mol. Formula:
C18H19F3IN3O

M.W.:
477.27

Type:
Small molecule

AlogP:
4.09

Polar Surface Area:
35.58

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA4127342

Name:
2-((2-fluorophenyl)amino)benzamide

Mol. Formula:
C13H11FN2O

M.W.:
230.24

Type:
Small molecule

AlogP:
2.67

Polar Surface Area:
55.12

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.85

DETAILS

ALA4127308

Name:
(3,4-difluoro-2-((2-fluoro-4-iodophenyl)(methyl)amino)phenyl)(4-methylpiperShow More⌵

Mol. Formula:
C19H19F3IN3O

M.W.:
489.28

Type:
Small molecule

AlogP:
3.86

Polar Surface Area:
26.79

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.61

DETAILS

ALA4127200

Name:
(2-((2-fluoro-4-iodophenyl)amino)phenyl)(4-methylpiperazin-1-yl)methanone

Mol. Formula:
C18H19FIN3O

M.W.:
439.27