Compounds

Type:
Small molecule

AlogP:
-9.18

Polar Surface Area:
342.07

HBA:
20

HBD:
15

#RO5 Violations:
3

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA3618490

Name:
5-(5-(4-(5-(3,4-dihydroxy-6-methyl-5-(4,5,6-trihydroxy-3-(hydroxymethyl)cycShow More⌵

Mol. Formula:
C38H64N2O25

M.W.:
948.92

Type:
Small molecule

AlogP:
-11.73

Polar Surface Area:
452.81

HBA:
27

HBD:
20

#RO5 Violations:
3

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA3618486

Name:
N1-(4-(2,4-dichlorophenyl)thiazol-2-yl)benzene-1,4-diamine

Mol. Formula:
C15H11Cl2N3S

M.W.:
336.25

Type:
Small molecule

AlogP:
5.44

Polar Surface Area:
50.94

HBA:
4

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA3618485

Name:
2-(2-(4-methoxyphenylamino)thiazol-4-yl)phenol

Mol. Formula:
C16H14N2O2S

M.W.:
298.37

Type:
Small molecule

AlogP:
4.27

Polar Surface Area:
54.38

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.76

DETAILS

ALA3618484

Name:
2-(4-acetylpiperazin-1-yl)-5-(2-hydroxybenzylidene)thiazol-4(5H)-one

Mol. Formula:
C16H17N3O3S

M.W.:
331.40

Type:
Small molecule

AlogP:
1.53

Polar Surface Area:
73.21

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA3618483

Name:
1-(3-(4-(2,4-dihydroxyphenyl)thiazol-2-ylamino)phenyl)ethanone

Mol. Formula:
C17H14N2O3S

M.W.:
326.38

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.17

Polar Surface Area:
82.45

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.63

DETAILS

ALA3618482

Name:
4-(2-(4-(dimethylamino)phenylamino)thiazol-4-yl)benzene-1,3-diol

Mol. Formula:
C17H17N3O2S

M.W.:
327.41

4 activity values

2 unique targets

Type:
Small molecule

AlogP:
4.03

Polar Surface Area:
68.62

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3618481

Name:
4-(2-(1-(2,4-dihydroxyphenyl)ethylidene)hydrazinyl)-4-oxo-N-o-tolylbutanamiShow More⌵

Mol. Formula:
C19H21N3O4

M.W.:
355.39

Type:
Small molecule

AlogP:
2.67

Polar Surface Area:
111.02

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3618480

Name:
1-(2-((5-(2-fluorophenyl)furan-2-yl)methylamino)ethylamino)propan-2-ol

Mol. Formula:
C16H21FN2O2

M.W.:
292.35

Type:
Small molecule

AlogP:
2.15

Polar Surface Area:
57.43

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA3618479

Name:
2-hydroxy-N'-((3-methyl-5-oxo-1-phenyl-1H-pyrazol-4(5H)-ylidene)(phenyl)metShow More⌵

Mol. Formula:
C24H20N4O3

M.W.:
412.45

Type:
Small molecule

AlogP:
3.46

Polar Surface Area:
94.03

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3618478

Name:
6,6'-(4,4-dimethyl-3,5-dinitropiperidine-2,6-diyl)bis(2-methoxyphenol)

Mol. Formula:
C21H25N3O8

M.W.:
447.44

Type:
Small molecule

AlogP:
2.82

Polar Surface Area:
157.23

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3618477

Name:
(1Z,2E,N'E)-benzyl N',2-bis(3-formyl-2-hydroxy-5-methylbenzylidene)hydrazinShow More⌵

Mol. Formula:
C26H24N4O4S

M.W.:
488.57

Type:
Small molecule

AlogP:
4.59

Polar Surface Area:
123.71

HBA:
8

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA1934617

Name:
Dansyl amido-ethyl thiopentyl 6VII-O-naphthylmethyl-1-thio-beta-D-maltoheptShow More⌵

Mol. Formula:
C72H106N2O37S3

M.W.:
1687.82

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA1934616

Name:
Dansyl amide-ethyl thiopentyl 6V-O-naphthylmethyl-1-thio-beta-D-maltopentaoShow More⌵

Mol. Formula:
C60H86N2O27S3

M.W.:
1363.54

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA1934615

Name:
Dansyl amide-ethyl thiopentyl 6IV-O-naphthylmethyl-1-thio-beta-D-maltotetraShow More⌵

Mol. Formula:
C54H76N2O22S3

M.W.:
1201.39

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA1934614

Name:
Dansylamido-ethyl thiopentyl 6III-O-naphthylmethyl-1-thio-beta-D-maltotriaoShow More⌵

Mol. Formula:
C48H66N2O17S3

M.W.:
1039.25

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA1077235

Name:
N-(2-(5-((2S,3R,4R,5S,6R)-5-((2R,3R,4R,5S,6R)-5-((2R,3R,4R,5S,6R)-5-((2R,3RShow More⌵

Mol. Formula:
C66H96N2O32S3

M.W.:
1525.68

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA1077234

Name:
N-(2-(5-((2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-((2R,3R,4S,5S,6Show More⌵

Mol. Formula:
C42H56N2O12S3

M.W.:
877.11