Compounds

Type:
Small molecule

AlogP:
5.13

Polar Surface Area:
55.40

HBA:
4

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA3125608

Name:
Methyl 4-(2,4-diiodophenylamino)-2-oxo-6-phenylcyclohex-3-en-1-oate

Mol. Formula:
C20H17I2NO3

M.W.:
573.17

Type:
Small molecule

AlogP:
4.74

Polar Surface Area:
55.40

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA3125607

Name:
3-(2',4'-dibromophenylamino)-5-methylcyclohex-2-en-1-one

Mol. Formula:
C13H13Br2NO

M.W.:
359.06

Type:
Small molecule

AlogP:
4.51

Polar Surface Area:
29.10

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.84

DETAILS

ALA3125606

Name:
Ethyl 4-(2',4'-dibromophenylamino)-2-oxocyclohex-3-en-1-oate

Mol. Formula:
C15H15Br2NO3

M.W.:
417.10

Type:
Small molecule

AlogP:
4.05

Polar Surface Area:
55.40

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3125605

Name:
Methyl 4-(2',4'-dibromophenylamino)cyclohex-3-en-6-methyl-2-oxo-1-oate

Mol. Formula:
C15H15Br2NO3

M.W.:
417.10

3 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.91

Polar Surface Area:
55.40

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA3125604

Name:
3-(2,4-dibromophenylamino)cyclohex-2-enone

Mol. Formula:
C12H11Br2NO

M.W.:
345.03

Type:
Small molecule

AlogP:
4.26

Polar Surface Area:
29.10

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.87

DETAILS

ALA3125602

Name:
3-(2,4-dibromophenylamino)-6,6-dimethylcyclohex-2-enone

Mol. Formula:
C14H15Br2NO

M.W.:
373.09

Type:
Small molecule

AlogP:
4.90

Polar Surface Area:
29.10

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA3037799

Name:
(1R,2S,5E,9E)-5,9,13-trimethyl-2-(propan-2-yl)-15-thiabicyclo[9.3.1]pentadeShow More⌵

Mol. Formula:
C20H30S

M.W.:
302.53

Type:
Small molecule

AlogP:
6.67

Polar Surface Area:
0.00

HBA:
1

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA2407302

Name:
(1R,2E,6E,10S,11E,13R)-10-isopropyl-13-methoxy-3,7,13-trimethylcyclotetradeShow More⌵

Mol. Formula:
C21H36O2

M.W.:
320.52

Type:
Small molecule

AlogP:
5.44

Polar Surface Area:
29.46

HBA:
2

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.69

DETAILS

ALA2407300

Name:
(1R,2R,4S,5E,7S,10E,14S)-7-isopropyl-4-methoxy-4,10,14-trimethyl-15-oxabicyShow More⌵

Mol. Formula:
C21H36O3

M.W.:
336.52

Type:
Small molecule

AlogP:
4.65

Polar Surface Area:
41.99

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA2407299

Name:
(1S,4E,6S,8R,9E,11S,14S)-11-isopropyl-8-methoxy-4,8,14-trimethyl-15-oxabicyShow More⌵

Mol. Formula:
C23H38O4

M.W.:
378.55

3 activity values

Type:
Small molecule

AlogP:
5.22

Polar Surface Area:
48.06

HBA:
4

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA2346996

Name:
[18F]-1'-(4-(2-Fluoroethoxy)benzyl)-3H-spiro[2-benzofuran-1,4'-piperidine]

Mol. Formula:
C21H24FNO2

M.W.:
340.43

106 activity values

21 unique targets

Type:
Small molecule

AlogP:
4.06

Polar Surface Area:
21.70

HBA:
3

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA2179952

Name:
benzyl(2S,3R)-4-(N-benzyl-2-diazoacetamido)-3-hydroxy-1-phenylbutan-2-ylcarShow More⌵

Mol. Formula:
C27H28N4O4

M.W.:
472.55

6 activity values

2 unique targets

Type:
Small molecule

AlogP:
3.21

Polar Surface Area:
115.27

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA2179950

Name:
benzyl(S)-1-((S)-4-diazo-3-oxobutan-2-ylamino)-1-oxo-3-phenylpropan-2-ylcarShow More⌵

Mol. Formula:
C21H22N4O4

M.W.:
394.43

8 activity values

4 unique targets

Type:
Small molecule

AlogP:
1.90

Polar Surface Area:
120.90

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA1933857

Name:
N-(4-Benzylpiperazinyl)-4-oxo-1H-quinoline-2-carboxamide hydrochloride

Mol. Formula:
C21H22ClN3O2

M.W.:
383.88

Type:
Small molecule

AlogP:
2.49

Polar Surface Area:
56.41

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA1933856

Name:
N-(Piperazinyl)-4-oxo-1H-quinoline-2-carboxamide hydrochloride

Mol. Formula:
C14H16ClN3O2

M.W.:
293.75

Type:
Small molecule

AlogP:
0.57

Polar Surface Area:
65.20

HBA:
3

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.78

DETAILS

ALA1933855

Name:
N-(4-Methylpiperazinyl)-4-oxo-1H-quinoline-2-carboxamide hydrochloride

Mol. Formula:
C15H18ClN3O2

M.W.:
307.78

Type:
Small molecule

AlogP:
0.92

Polar Surface Area:
56.41

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
Y

QED Weighted:
0.84

DETAILS

ALA1933716

Name:
N-[2-(2-N-Methylpiperidinyl)methyl]-4-oxo-1Hquinoline-2-carboxamide hydrochShow More⌵

Mol. Formula:
C17H22ClN3O2

M.W.:
335.84