Compounds

Type:
Protein

AlogP:
-5.32

Polar Surface Area:
365.92

HBA:
14

HBD:
12

#RO5 Violations:
3

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA2206411

Name:
2-(4-fluorophenyl)-7,8-dihydroxy-4H-chromen-4-one

Mol. Formula:
C15H9FO4

M.W.:
272.23

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.01

Polar Surface Area:
70.67

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA1933379

Name:
2-[(1S,4S,7S,10S,13S,16S,19S,24S,27S,30S,33S,36S,39S,42S)- 10,13,33,36-tetrShow More⌵

Mol. Formula:
C64H114N22O18

M.W.:
1479.75

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA1933377

Name:
(4S,7S,10S,19S,22S,25S,28S,34S)-10,28-Bis-(4-amino-butyl)-7,25-bis-hydroxymShow More⌵

Mol. Formula:
C42H72N12O12

M.W.:
937.11

Type:
Small molecule

AlogP:
-4.69

Polar Surface Area:
365.92

HBA:
14

HBD:
12

#RO5 Violations:
3

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA1933376

Name:
(6S,9S,12S,15S,23S,26S,29S,32S)-6,23-Bis-(4-amino-butyl)-9,26-bis-hydroxymeShow More⌵

Mol. Formula:
C40H68N12O12

M.W.:
909.06

Type:
Protein

AlogP:
-6.10

Polar Surface Area:
365.92

HBA:
14

HBD:
12

#RO5 Violations:
3

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA1933375

Name:
(1S,8S,11S,14S,17S,22S,29S,32S,35S,38S)-8,29-Bis-(4-amino-butyl)-11,32-bis-Show More⌵

Mol. Formula:
C48H84N12O12

M.W.:
1021.27

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA1933374

Name:
(1S,7S,10S,13S,16S,21S,27S,30S,33S,36S)-7,27-Bis-(4-amino-butyl)-10,30-bis-Show More⌵

Mol. Formula:
C46H80N12O12

M.W.:
993.22

Type:
Small molecule

AlogP:
-3.95

Polar Surface Area:
383.50

HBA:
14

HBD:
14

#RO5 Violations:
3

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA1933373

Name:
2-((3S,6S,9S,12S,15S,17aS,21aS)-6,9-bis(4-aminobutyl)-3-(3-guanidinopropyl)Show More⌵

Mol. Formula:
C32H57N11O9

M.W.:
739.88

Type:
Small molecule

AlogP:
-3.91

Polar Surface Area:
346.07

HBA:
11

HBD:
13

#RO5 Violations:
3

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA1933372

Name:
(7S,10S,13S,16S)-7-(4-aminobutyl)-10-(hydroxymethyl)-13-isopropyl-16-methylShow More⌵

Mol. Formula:
C22H38N6O6

M.W.:
482.58

Type:
Small molecule

AlogP:
-2.27

Polar Surface Area:
182.96

HBA:
7

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA1933371

Name:
(7S,10S,13S,16R)-7-(4-aminobutyl)-10-(hydroxymethyl)-13-isopropyl-16-methylShow More⌵

Mol. Formula:
C22H38N6O6

M.W.:
482.58

Type:
Small molecule

AlogP:
-2.27

Polar Surface Area:
182.96

HBA:
7

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA1933370

Name:
(6S,9S,12S)-6-(4-aminobutyl)-9-(hydroxymethyl)-12-isopropyl-15-methyl-1,4,7Show More⌵

Mol. Formula:
C21H36N6O6

M.W.:
468.56

Type:
Small molecule

AlogP:
-2.66

Polar Surface Area:
182.96

HBA:
7

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA1933369

Name:
(7S,10S,13S,16S)-7-(4-aminobutyl)-10-(hydroxymethyl)-13-isopropyl-1,5,8,11,Show More⌵

Mol. Formula:
C21H36N6O6

M.W.:
468.56

Type:
Small molecule

AlogP:
-2.66

Polar Surface Area:
182.96

HBA:
7

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA1933368

Name:
(6S,9S,12S,15S)-6-(4-aminobutyl)-9-(hydroxymethyl)-12-isopropyl-1,4,7,10,13Show More⌵

Mol. Formula:
C20H34N6O6

M.W.:
454.53

Type:
Protein

AlogP:
-3.05

Polar Surface Area:
182.96

HBA:
7

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA1933367

Name:
(7S,10S,13S,15aS,19aS)-7-(4-aminobutyl)-10-(hydroxymethyl)-13-isopropyldecaShow More⌵

Mol. Formula:
C24H42N6O6

M.W.:
510.64

Type:
Small molecule

AlogP:
-1.59

Polar Surface Area:
191.75

HBA:
7

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA1933366

Name:
(6S,9S,12S,14aS,18aS)-6-(4-aminobutyl)-9-(hydroxymethyl)-12-isopropyltetradShow More⌵

Mol. Formula:
C23H40N6O6

M.W.:
496.61

Type:
Small molecule

AlogP:
-1.98

Polar Surface Area:
191.75

HBA:
7

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA1801034

Name:
5,6-dihydroxyflavone

Mol. Formula:
C15H10O4

M.W.:
254.24

Type:
Small molecule

AlogP:
2.87

Polar Surface Area:
70.67

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA1801033

Name:
7,8-dihydroxy-2(pyrimidin-5-yl)-4H-chromen-4-one

Mol. Formula:
C13H8N2O4

M.W.:
256.22

5 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.66

Polar Surface Area:
96.45

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA1801022

Name:
4'-Chloro-7-Hydroxy-8-Methylisoflavone

Mol. Formula:
C16H11ClO4

M.W.:
302.71

Type:
Small molecule

AlogP:
3.83

Polar Surface Area:
59.67

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA1801021

Name:
7-hydroxy-3(2'-methoxyphenyl)coumarin

Mol. Formula:
C16H12O4

M.W.:
268.27

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.17

Polar Surface Area:
59.67

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA1801020

Name:
3,7-dihydroxy-3',4',5'-trimethoxyflavone

Mol. Formula:
C18H16O7

M.W.:
344.32