Compounds

ALA3976463

Name:
3-benzyl-6-methyl-2-(3,4,5-trimethoxybenzylthio)quinazolin-4(3H)-one

Mol. Formula:
C26H26N2O4S

M.W.:
462.57

91 activity values

5 unique targets

Type:
Small molecule

AlogP:
5.07

Polar Surface Area:
62.58

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA3928151

Name:
6-methyl-3-phenyl-2-(3,4,5-trimethoxybenzylthio)quinazolin-4(3H)-one

Mol. Formula:
C25H24N2O4S

M.W.:
448.54

90 activity values

5 unique targets

Type:
Small molecule

AlogP:
5.01

Polar Surface Area:
62.58

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA3115736

Name:
(4E,4aZ,11Z)-4-(3,4,5-trimethoxybenzylidene)-11-(3,4,5-trimethoxyphenyl)-2,Show More⌵

Mol. Formula:
C32H34N2O6

M.W.:
542.63

Type:
Small molecule

AlogP:
6.92

Polar Surface Area:
79.77

HBA:
8

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA3115731

Name:
(E)-2-methyl-8-(3,4,5-trimethoxybenzylidene)-4-(3,4,5-trimethoxyphenyl)-5,6Show More⌵

Mol. Formula:
C28H32N2O6

M.W.:
492.57

116 activity values

55 unique targets

Type:
Small molecule

AlogP:
5.38

Polar Surface Area:
81.16

HBA:
8

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.41

DETAILS

ALA1631256

Name:
1-(5-Carboxy-1H-benzo[d]imidazol-2-ylmethyl)pyridinium chloride

Mol. Formula:
C14H12ClN3O2

M.W.:
289.72

9 activity values

4 unique targets

Type:
Small molecule

AlogP:
1.60

Polar Surface Area:
69.86

HBA:
2

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.70

DETAILS

ALA137523

Name:
6-Aziridin-1-yl-7-methoxy-2,3-dihydro-1H-benzo[d]pyrrolo[1,2-a]imidazole-5,Show More⌵

Mol. Formula:
C13H13N3O3

M.W.:
259.26

59 activity values

57 unique targets

Type:
Small molecule

AlogP:
0.38

Polar Surface Area:
64.20

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.72

DETAILS

ALA137209

Name:
6-Aziridin-1-yl-2,3-dihydro-1H-benzo[d]pyrrolo[1,2-a]imidazole-5,8-dione

Mol. Formula:
C12H11N3O2

M.W.:
229.24

6 activity values

3 unique targets

Type:
Small molecule

AlogP:
0.41

Polar Surface Area:
54.97

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA137429

Name:
Acetic acid 6-aziridin-1-yl-5,8-dioxo-2,3,5,8-tetrahydro-1H-benzo[d]pyrroloShow More⌵

Mol. Formula:
C14H13N3O4

M.W.:
287.27

61 activity values

59 unique targets

Type:
Small molecule

AlogP:
0.47

Polar Surface Area:
81.27

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA137025

Name:
7-Aziridin-1-yl-2,3-dihydro-1H-benzo[d]pyrrolo[1,2-a]imidazole-5,8-dione

Mol. Formula:
C12H11N3O2

M.W.:
229.24

3 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.41

Polar Surface Area:
54.97

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.65

DETAILS

ALA137577

Name:
Acetic acid 6-acetylamino-7-methoxy-5,8-dioxo-2,3,5,8-tetrahydro-1H-benzo[dShow More⌵

Mol. Formula:
C15H15N3O6

M.W.:
333.30

3 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.26

Polar Surface Area:
116.59

HBA:
8

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA105522

Name:
7-Aziridin-1-yl-2-phenyl-quinoline-5,8-dione

Mol. Formula:
C17H12N2O2

M.W.:
276.30

7 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.33

Polar Surface Area:
50.04

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA106284

Name:
6-Aziridin-1-yl-2-phenyl-quinoline-5,8-dione

Mol. Formula:
C17H12N2O2

M.W.:
276.30

7 activity values

3 unique targets

Type:
Small molecule

AlogP:
2.33

Polar Surface Area:
50.04

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA420847

Name:
6-(2-Hydroxy-ethylamino)-2-phenyl-quinoline-5,8-dione

Mol. Formula:
C17H14N2O3

M.W.:
294.31

3 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.28

Polar Surface Area:
82.78

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.91

DETAILS

ALA105858

Name:
6-Aziridin-1-yl-2-naphthalen-2-yl-quinoline-5,8-dione

Mol. Formula:
C21H14N2O2

M.W.:
326.36

3 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.48

Polar Surface Area:
50.04

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA105857

Name:
7-Aziridin-1-yl-2-naphthalen-2-yl-quinoline-5,8-dione

Mol. Formula:
C21H14N2O2

M.W.:
326.36

3 activity values

1 unique targets

Type:
Small molecule

AlogP:
3.48

Polar Surface Area:
50.04

HBA:
4

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA104982

Name:
6-(2-Chloro-ethylamino)-2-phenyl-quinoline-5,8-dione

Mol. Formula:
C17H13ClN2O2

M.W.:
312.76

3 activity values

1 unique targets

Type:
Small molecule

AlogP:
2.84

Polar Surface Area:
59.06

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA107239

Name:
6-Aziridin-1-yl-2-pyridin-2-yl-quinoline-5,8-dione

Mol. Formula:
C16H11N3O2

M.W.:
277.28

3 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.72

Polar Surface Area:
62.93

HBA:
5

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA417090

Name:
Chloro-acetic acid 6-aziridin-1-yl-7-methyl-5,8-dioxo-2,3,5,8-tetrahydro-1HShow More⌵

Mol. Formula:
C15H14ClN3O4

M.W.:
335.75

70 activity values

70 unique targets

Type:
Small molecule

AlogP:
1.08

Polar Surface Area:
81.27

HBA:
7

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA17762

Name:
Pentanoic acid 6-acetylamino-7-methyl-5,8-dioxo-2,3,5,8-tetrahydro-1H-benzoShow More⌵

Mol. Formula:
C18H21N3O5

M.W.:
359.38

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
1.85

Polar Surface Area:
107.36

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA277550

Name:
N-[3-(2-Methoxy-acetyl)-7-methyl-5,8-dioxo-2,3,5,8-tetrahydro-1H-benzo[d]pyShow More⌵

Mol. Formula:
C16H17N3O5

M.W.:
331.33

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.37

Polar Surface Area:
107.36

HBA:
7

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.85

DETAILS