Compounds

Type:
Small molecule

AlogP:
1.09

Polar Surface Area:
98.49

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA169175

Name:
2-Methoxy-5-sulfamoyl-N-(tetrahydro-thiophen-2-ylmethyl)-benzamide

Mol. Formula:
C13H18N2O4S2

M.W.:
330.43

2 activity values

Type:
Small molecule

AlogP:
0.97

Polar Surface Area:
98.49

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA170310

Name:
1-Ethyl-2-[(2-methoxy-5-sulfamoyl-benzoylamino)-methyl]-1-methyl-pyrrolidinShow More⌵

Mol. Formula:
C16H26IN3O4S

M.W.:
483.37

2 activity values

Type:
Small molecule

AlogP:
0.70

Polar Surface Area:
98.49

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA170622

Name:
1-Ethyl-2-[(2-methoxy-5-sulfamoyl-benzoylamino)-methyl]-tetrahydro-thiophenShow More⌵

Mol. Formula:
C15H23IN2O4S2

M.W.:
486.40

3 activity values

Type:
Small molecule

AlogP:
0.87

Polar Surface Area:
98.49

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.74

DETAILS

ALA142211

Name:
3-Amino-pyridine-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-Show More⌵

Mol. Formula:
C21H26N6OS

M.W.:
410.55

10 activity values

6 unique targets

Type:
Small molecule

AlogP:
2.61

Polar Surface Area:
87.38

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA142456

Name:
1H-Indole-3-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-bShow More⌵

Mol. Formula:
C24H27N5OS

M.W.:
433.58

Type:
Small molecule

AlogP:
4.11

Polar Surface Area:
64.26

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA358268

Name:
Quinoline-8-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-bShow More⌵

Mol. Formula:
C25H27N5OS

M.W.:
445.59

Type:
Small molecule

AlogP:
4.18

Polar Surface Area:
61.36

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA143447

Name:
3-Amino-N-[4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-isonicotinamShow More⌵

Mol. Formula:
C21H26N6OS

M.W.:
410.55

Type:
Small molecule

AlogP:
2.61

Polar Surface Area:
87.38

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA141494

Name:
N-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-isonicotinamide

Mol. Formula:
C21H25N5OS

M.W.:
395.53

Type:
Small molecule

AlogP:
3.02

Polar Surface Area:
61.36

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA342742

Name:
4-Amino-N-[4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-nicotinamide

Mol. Formula:
C21H26N6OS

M.W.:
410.55

Type:
Small molecule

AlogP:
2.61

Polar Surface Area:
87.38

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA141485

Name:
2-Amino-thiophene-3-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazinShow More⌵

Mol. Formula:
C20H25N5OS2

M.W.:
415.59

Type:
Small molecule

AlogP:
3.27

Polar Surface Area:
74.49

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA344994

Name:
Pyridine-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-buShow More⌵

Mol. Formula:
C21H25N5OS

M.W.:
395.53

Type:
Small molecule

AlogP:
3.02

Polar Surface Area:
61.36

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA141319

Name:
3H-Benzoimidazole-4-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazinShow More⌵

Mol. Formula:
C23H26N6OS

M.W.:
434.57

Type:
Small molecule

AlogP:
3.50

Polar Surface Area:
77.15

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA356498

Name:
N-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-nicotinamide

Mol. Formula:
C21H25N5OS

M.W.:
395.53

Type:
Small molecule

AlogP:
3.02

Polar Surface Area:
61.36

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.62

DETAILS

ALA356743

Name:
1,2,3,4-Tetrahydro-quinoline-8-carboxylic acid [4-(4-benzo[d]isothiazol-3-yShow More⌵

Mol. Formula:
C25H31N5OS

M.W.:
449.62

Type:
Small molecule

AlogP:
3.99

Polar Surface Area:
60.50

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA143075

Name:
4-Amino-thiophene-3-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazinShow More⌵

Mol. Formula:
C20H25N5OS2

M.W.:
415.59

Type:
Small molecule

AlogP:
3.27

Polar Surface Area:
74.49

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA343228

Name:
1H-Indole-7-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-bShow More⌵

Mol. Formula:
C24H27N5OS

M.W.:
433.58

Type:
Small molecule

AlogP:
4.11

Polar Surface Area:
64.26

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA141392

Name:
2-Amino-N-[4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-nicotinamide

Mol. Formula:
C21H26N6OS

M.W.:
410.55

Type:
Small molecule

AlogP:
2.61

Polar Surface Area:
87.38

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA141438

Name:
3-Amino-thiophene-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazinShow More⌵

Mol. Formula:
C20H25N5OS2

M.W.:
415.59

10 activity values

6 unique targets

Type:
Small molecule

AlogP:
3.27

Polar Surface Area:
74.49

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA142277

Name:
2,3-Dihydro-1H-indole-7-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperShow More⌵

Mol. Formula:
C24H29N5OS

M.W.:
435.60