Compounds

Type:
Small molecule

AlogP:
8.55

Polar Surface Area:
145.28

HBA:
11

HBD:
1

#RO5 Violations:
3

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA3706745

Name:
(S)-4-[[[4-[[[5[(sec-phenylamino)methyl]2,4-dihydroxy-3,6-dimethylphenyl]caShow More⌵

Mol. Formula:
C38H41NO10

M.W.:
671.74

Type:
Small molecule

AlogP:
6.96

Polar Surface Area:
182.85

HBA:
10

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA3706744

Name:
Bis[5-[[4-[(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)-carbonyl]-3-hydroxyShow More⌵

Mol. Formula:
C59H60O20

M.W.:
1089.11

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3706743

Name:
4-[[[4-[[[5-[[[[(Benzyloxycarbonyl)methyl]amino]methyl]2,4-dihydroxy-3,6-diShow More⌵

Mol. Formula:
C39H41NO12

M.W.:
715.75

Type:
Small molecule

AlogP:
5.95

Polar Surface Area:
209.15

HBA:
12

HBD:
6

#RO5 Violations:
4

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA3706742

Name:
Bis[5-[(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)-carbonyl]-3-methoxy-2,5Show More⌵

Mol. Formula:
C67H76O20

M.W.:
1201.32

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3085276

Name:
(R)-4-[[[4-[[[5[(sec-phenylamino)methyl]2,4-dihydroxy-3,6-dimethylphenyl]caShow More⌵

Mol. Formula:
C38H41NO10

M.W.:
671.74

Type:
Small molecule

AlogP:
6.96

Polar Surface Area:
182.85

HBA:
10

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA444757

Name:
(-+)-1-{3-Dodecanoyl-2,4,6-trihydroxy-5-[(2S,4R)-7-hydroxy-2-(4-hydroxy-pheShow More⌵

Mol. Formula:
C45H62O8

M.W.:
730.98

Type:
Small molecule

AlogP:
12.08

Polar Surface Area:
144.52

HBA:
8

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
24

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA500796

Name:
(+-)-1-{3-Dodecanoyl-2,4,6-trihydroxy-5-[(2R,4S)-7-hydroxy-2-(4-hydroxy-pheShow More⌵

Mol. Formula:
C45H62O8

M.W.:
730.98

Type:
Small molecule

AlogP:
12.08

Polar Surface Area:
144.52

HBA:
8

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
24

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA448124

Name:
(-)-1-{3-Dodecanoyl-2,4,6-trihydroxy-5-[(2S,4S)-7-hydroxy-2-(4-hydroxy-phenShow More⌵

Mol. Formula:
C45H62O8

M.W.:
730.98

Type:
Small molecule

AlogP:
12.08

Polar Surface Area:
144.52

HBA:
8

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
24

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA452963

Name:
(+ +)-1-{3-Dodecanoyl-2,4,6-trihydroxy-5-[(2R,4R)-7-hydroxy-2-(4-hydroxy-phShow More⌵

Mol. Formula:
C45H62O8

M.W.:
730.98

Type:
Small molecule

AlogP:
12.08

Polar Surface Area:
144.52

HBA:
8

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
24

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA406814

Name:
Bis[3-[[4-[(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)-carbonyl]-3-methoxyShow More⌵

Mol. Formula:
C60H62O20S

M.W.:
1135.20

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA358582

Name:
Isophthalic acid bis-[4-(4-carboxy-3-methoxy-2,5,6-trimethyl-phenoxycarbonyShow More⌵

Mol. Formula:
C52H54O16

M.W.:
934.99

Type:
Small molecule

AlogP:
9.70

Polar Surface Area:
216.72

HBA:
14

HBD:
2

#RO5 Violations:
3

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA348303

Name:
4-Oxo-4H-pyran-2,6-dicarboxylic acid bis-[4-(4-carboxy-3-methoxy-2,5,6-trimShow More⌵

Mol. Formula:
C51H52O18

M.W.:
952.96

Type:
Small molecule

AlogP:
8.65

Polar Surface Area:
246.93

HBA:
16

HBD:
2

#RO5 Violations:
3

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA146849

Name:
Succinic acid bis-[4-(4-carboxy-3-methoxy-2,5,6-trimethyl-phenoxycarbonyl)-Show More⌵

Mol. Formula:
C48H54O16

M.W.:
886.94

9 activity values

5 unique targets

Type:
Small molecule

AlogP:
8.55

Polar Surface Area:
216.72

HBA:
14

HBD:
2

#RO5 Violations:
3

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA406947

Name:
Bis[3-[[4-[[4-[[[(pivaloyloxy)methyl]carbonyl]-3-methoxy-2,5,6-trimethylpheShow More⌵

Mol. Formula:
C66H72O20S

M.W.:
1217.35

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA436619

Name:
Bis[3-[(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)-carbonyl]-4-methoxyphenShow More⌵

Mol. Formula:
C38H38O13

M.W.:
702.71

Type:
Small molecule

AlogP:
7.20

Polar Surface Area:
173.35

HBA:
11

HBD:
2

#RO5 Violations:
3

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA409657

Name:
Bis[3-[[4-[(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl]-3-methoxy-Show More⌵

Mol. Formula:
C60H62O19

M.W.:
1087.14

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA384003

Name:
3-[[4-[(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)-carbonyl]-3-methoxy-2,5Show More⌵

Mol. Formula:
C62H66O20

M.W.:
1131.19

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA345972

Name:
3-carboxy-4-methoxyphenyl-3-[[4-[(4-carboxy-3-methoxy-2,5,6-trimethylphenoxShow More⌵

Mol. Formula:
C37H38O10S

M.W.:
674.77

Type:
Small molecule

AlogP:
7.86

Polar Surface Area:
126.82

HBA:
10

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA357772

Name:
(E)-But-2-enedioic acid bis-[4-(4-carboxy-3-methoxy-2,5,6-trimethyl-phenoxyShow More⌵

Mol. Formula:
C48H52O16

M.W.:
884.93