Compounds

Type:
Small molecule

AlogP:
4.56

Polar Surface Area:
201.51

HBA:
15

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA594340

Name:
2-Methylisoindoline-5-carbaldehyde(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)Show More⌵

Mol. Formula:
C20H23N5S

M.W.:
365.51

5 activity values

5 unique targets

Type:
Small molecule

AlogP:
4.38

Polar Surface Area:
53.41

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.55

DETAILS

ALA422976

Name:
[{4-[Hydroxymethoxymethyl-(2,2,2-trifluoro-ethyl)-amino]-6-[hydroxymethyl-(Show More⌵

Mol. Formula:
C13H17F9N6O4

M.W.:
492.30

Type:
Small molecule

AlogP:
0.80

Polar Surface Area:
118.31

HBA:
10

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA336191

Name:
Taxel analogue

Mol. Formula:
C50H66N2O14

M.W.:
919.08

30 activity values

Type:
Small molecule

AlogP:
4.89

Polar Surface Area:
205.69

HBA:
15

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA133843

Name:
Taxel analogue

Mol. Formula:
C49H64N2O14

M.W.:
905.05

Type:
Small molecule

AlogP:
4.24

Polar Surface Area:
216.69

HBA:
15

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA422271

Name:
Taxel analogue

Mol. Formula:
C49H62N2O13

M.W.:
887.04

Type:
Small molecule

AlogP:
4.88

Polar Surface Area:
196.46

HBA:
14

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA262771

Name:
Taxel analogue

Mol. Formula:
C49H63FN2O14

M.W.:
923.04

Type:
Small molecule

AlogP:
4.80

Polar Surface Area:
205.69

HBA:
15

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA130173

Name:
Taxel analogue

Mol. Formula:
C49H63FN2O13

M.W.:
907.04

Type:
Small molecule

AlogP:
5.21

Polar Surface Area:
196.46

HBA:
14

HBD:
3

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA334484

Name:
Taxel analogue

Mol. Formula:
C49H62N2O13

M.W.:
887.04

Type:
Small molecule

AlogP:
5.04

Polar Surface Area:
196.46

HBA:
14

HBD:
3

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA335763

Name:
Taxel analogue

Mol. Formula:
C49H64N2O13

M.W.:
889.05

Type:
Small molecule

AlogP:
5.27

Polar Surface Area:
196.46

HBA:
14

HBD:
3

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA103251

Name:
Docetaxel analogue

Mol. Formula:
C45H55NO16

M.W.:
865.93

Type:
Small molecule

AlogP:
2.80

Polar Surface Area:
250.75

HBA:
16

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA320389

Name:
Docetaxel analogue

Mol. Formula:
C47H60N2O15

M.W.:
893.00

Type:
Small molecule

AlogP:
2.57

Polar Surface Area:
236.92

HBA:
16

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA407039

Name:
Docetaxel analogue

Mol. Formula:
C45H53NO16

M.W.:
863.91

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
247.59

HBA:
16

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA428469

Name:
Docetaxel analogue

Mol. Formula:
C47H58N2O16

M.W.:
906.98

Type:
Small molecule

AlogP:
2.95

Polar Surface Area:
259.62

HBA:
16

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA321095

Name:
Docetaxel analogue

Mol. Formula:
C46H57NO15

M.W.:
863.95

Type:
Small molecule

AlogP:
4.22

Polar Surface Area:
230.52

HBA:
15

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA103682

Name:
Docetaxel analogue

Mol. Formula:
C45H54N4O15

M.W.:
890.94

Type:
Small molecule

AlogP:
4.12

Polar Surface Area:
279.28

HBA:
16

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA273717

Name:
Docetaxel analogue

Mol. Formula:
C44H52N2O14

M.W.:
832.90