Compounds

ALA5266474

Name:
N-(3-((1H-1,2,4-triazol-3-yl)thio)-4-hydroxynaphthalen-1-yl)-N-((4-ethylpheShow More⌵

Mol. Formula:
C22H20N4O5S2

M.W.:
484.56

Type:
---

AlogP:
3.66

Polar Surface Area:
136.48

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

2-(Piperidin-1-yl)aniline

Name:
2-(piperidin-1-yl)aniline

Mol. Formula:
C11H16N2

M.W.:
176.26

1 activity values

1 unique targets

Type:
---

AlogP:
2.26

Polar Surface Area:
29.26

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.66

DETAILS

ALA5220573

Name:
(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)methanamine

Mol. Formula:
C8H11NOS

M.W.:
169.25

1 activity values

1 unique targets

Type:
---

AlogP:
1.32

Polar Surface Area:
35.25

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.69

DETAILS

6-AMINO-2-(METHYLTHIO)-BENZOTHIAZOLE

Name:
2-(methylthio)benzo[d]thiazol-6-amine

Mol. Formula:
C8H8N2S2

M.W.:
196.30

1 activity values

1 unique targets

Type:
---

AlogP:
2.60

Polar Surface Area:
38.91

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA5220217

Name:
6-(2,3-dimethylphenoxy)pyridin-3-amine

Mol. Formula:
C13H14N2O

M.W.:
214.27

1 activity values

1 unique targets

Type:
---

AlogP:
3.07

Polar Surface Area:
48.14

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA5220047

Name:
4-(9-Oxo-9H-fluorene-4-carboxamido)butanoic acid

Mol. Formula:
C18H15NO4

M.W.:
309.32

1 activity values

1 unique targets

Type:
---

AlogP:
2.49

Polar Surface Area:
83.47

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA5275178

Name:
(1S,2R)-2-[(1S)-1-[(1,3-dioxoisoindolin-2-yl)methyl]-5-hydroxy-3,4-dihydro-Show More⌵

Mol. Formula:
C25H24N2O6

M.W.:
448.48

Type:
---

AlogP:
2.62

Polar Surface Area:
115.22

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA5290608

Name:
Allyl (3-(benzo[d]thiazol-2-yl)-7-(diethylamino)-2H-chromen-2-ylidene)carbaShow More⌵

Mol. Formula:
C24H23N3O3S

M.W.:
433.53

Type:
---

AlogP:
5.78

Polar Surface Area:
67.93

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA5290451

Name:
(4S)-4-amino-5-[[(1S)-2-[[(1S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amShow More⌵

Mol. Formula:
C38H39N7O7

M.W.:
705.77

Type:
---

AlogP:
2.89

Polar Surface Area:
235.29

HBA:
6

HBD:
9

#RO5 Violations:
2

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA5287949

Name:
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-carboxy-propanoyl]amino]heShow More⌵

Mol. Formula:
C16H31N5O6

M.W.:
389.45

Type:
---

AlogP:
-1.90

Polar Surface Area:
210.86

HBA:
7

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA5286131

Name:
(3S)-3-[[(2S)-2-amino-4-methylsulfanyl-butanoyl]amino]-4-[[(1S)-1-[[(4R,7S,Show More⌵

Mol. Formula:
C126H192N32O38S3

M.W.:
2859.31

Type:
---

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA5285539

Name:
(3S,6S,9S,12S,15S,21S,24S)-3-amino-12,21-bis(2-carboxyethyl)-6-(carboxymethShow More⌵

Mol. Formula:
C40H58N8O17S

M.W.:
955.01

Type:
---

AlogP:
-3.58

Polar Surface Area:
408.38

HBA:
15

HBD:
13

#RO5 Violations:
3

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA5270467

Name:
(3S)-3-amino-4-[[(1S)-2-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-(cShow More⌵

Mol. Formula:
C19H22N4O8

M.W.:
434.41

Type:
---

AlogP:
-0.96

Polar Surface Area:
211.91

HBA:
6

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA5272223

Name:
(4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[[(4R)-3-[(2S)-2-acetamido-3-carboxy-propanShow More⌵

Mol. Formula:
C35H53N7O16S

M.W.:
859.91

Type:
---

AlogP:
-2.91

Polar Surface Area:
364.34

HBA:
13

HBD:
11

#RO5 Violations:
3

#Rotatable Bonds:
24

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA5283782

Name:
(3S,6S,9S,12S,15S,21S,24S)-3-amino-12,21-bis(2-carboxyethyl)-6-(carboxymethShow More⌵

Mol. Formula:
C37H52N8O17S

M.W.:
912.93

Type:
---

AlogP:
-4.60

Polar Surface Area:
408.38

HBA:
15

HBD:
13

#RO5 Violations:
3

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA5219525

Name:
4-(4-ethylpiperazine-1-carbonyl)-9H-fluoren-9-one

Mol. Formula:
C20H20N2O2

M.W.:
320.39

1 activity values

1 unique targets

Type:
---

AlogP:
2.68

Polar Surface Area:
40.62

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA5219387

Name:
9-oxo-N-phenethyl-9H-fluorene-4-carboxamide

Mol. Formula:
C22H17NO2

M.W.:
327.38

1 activity values

1 unique targets

Type:
---

AlogP:
3.87

Polar Surface Area:
46.17

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA5219344

Name:
5-(4-ethynylphenyl)oxazole

Mol. Formula:
C11H7NO

M.W.:
169.18

1 activity values

1 unique targets

Type:
---

AlogP:
2.32

Polar Surface Area:
26.03

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.61

DETAILS

ALA5219260

Name:
4-(pyrrolidine-1-carbonyl)-9H-fluoren-9-one

Mol. Formula:
C18H15NO2

M.W.:
277.32

1 activity values

1 unique targets

Type:
---

AlogP:
3.13

Polar Surface Area:
37.38

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA5219196

Name:
1-(Carboxymethyl)-4-(9-oxo-9H-fluorene-4-carbonyl)piperazin

Mol. Formula:
C20H18N2O4

M.W.:
350.37

1 activity values

1 unique targets

Type:
---

AlogP:
1.74

Polar Surface Area:
77.92

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.78

DETAILS