Compounds

Type:
Small molecule

AlogP:
6.44

Polar Surface Area:
113.29

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA3818525

Name:
(2E,6E)-3,7,11,15-tetramethylhexadeca-2,6-dien-1-y
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Mol. Formula:
C20H40O7P2

M.W.:
454.48

Type:
Small molecule

AlogP:
6.52

Polar Surface Area:
113.29

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA3819453

Name:
(E)-3,15-dimethylhexadeca-2,14-dien-1-yl diphospha
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Mol. Formula:
C18H36O7P2

M.W.:
426.43

Type:
Small molecule

AlogP:
6.03

Polar Surface Area:
113.29

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA3818874

Name:
(E)-3,14-dimethylpentadeca-2,13-dien-1-yl diphosph
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Mol. Formula:
C17H34O7P2

M.W.:
412.40

Type:
Small molecule

AlogP:
5.64

Polar Surface Area:
113.29

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA3819047

Name:
(2E,6E)-3,7-dimethylhexadeca-2,6-dien-1-yl diphosp
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Mol. Formula:
C18H36O7P2

M.W.:
426.43

Type:
Small molecule

AlogP:
6.03

Polar Surface Area:
113.29

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA3818422

Name:
(2E,6E)-3,7-dimethyltrideca-2,6-dien-1-yl diphosph
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Mol. Formula:
C15H30O7P2

M.W.:
384.35

Type:
Small molecule

AlogP:
4.86

Polar Surface Area:
113.29

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA3819360

Name:
(E)-3-methylhexadec-2-en-1-yl diphosphate

Mol. Formula:
C17H36O7P2

M.W.:
414.42

Type:
Small molecule

AlogP:
5.86

Polar Surface Area:
113.29

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA4565280

Name:
3-(3-(5-(1-amino-1-(1-methyl-1H-imidazol-5-yl)ethy
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Mol. Formula:
C28H32N5O2+

M.W.:
470.60

1 activity values

Type:
Unknown

AlogP:
4.51

Polar Surface Area:
97.17

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA4279999

Name:
N-Benzyl-aclacinomycin A

Mol. Formula:
C49H60NO15+

M.W.:
903.01

Type:
Small molecule

AlogP:
4.87

Polar Surface Area:
213.81

HBA:
15

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA4218727

Name:
(2R)-2-(5-(((1H-imidazol-4-yl)methylamino)methyl)-
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Mol. Formula:
C24H28N4O3S

M.W.:
452.58

1 activity values

Type:
Small molecule

AlogP:
3.61

Polar Surface Area:
107.11

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4210419

Name:
(1-((1-(4-bromobenzyl)-1H-imidazol-5-yl)methyl)-4-
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Cas Number:
226929-39-1

Mol. Formula:
C30H27BrN4O2

M.W.:
555.48

7 activity values

4 unique targets

Type:
Small molecule

AlogP:
5.84

Polar Surface Area:
52.29

HBA:
5

HBD:
---

#RO5 Violations:
2

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA4202636

Name:
(S)-methyl 2-(2-((S,Z)-3-((S)-2-amino-3-mercapto-N
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Mol. Formula:
C27H35N5O4S2

M.W.:
557.74

Type:
Small molecule

AlogP:
1.80

Polar Surface Area:
117.33

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA3828545

Name:
Ethyl 7-methoxy-3-[(2E)-3-(10-methyl-10H-phenothia
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Mol. Formula:
C28H24N2O4S

M.W.:
484.58

Type:
Small molecule

AlogP:
6.25

Polar Surface Area:
60.25

HBA:
7

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA3828384

Name:
Ethyl 7-methyl-3-[(2E)-3-(10-methyl-10H-phenothiaz
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Mol. Formula:
C28H24N2O3S

M.W.:
468.58

Type:
Small molecule

AlogP:
6.55

Polar Surface Area:
51.02

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA3827279

Name:
Ethyl 5-methyl-3-[(2E)-3-(10-methyl-10H-phenothiaz
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Mol. Formula:
C28H24N2O3S

M.W.:
468.58

Type:
Small molecule

AlogP:
6.55

Polar Surface Area:
51.02

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA3828157

Name:
Ethyl 3-[(2E)-3-(10-methyl-10H-phenothiazin-3-yl)p
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Mol. Formula:
C27H22N2O3S

M.W.:
454.55

3 activity values

Type:
Small molecule

AlogP:
6.24

Polar Surface Area:
51.02

HBA:
6

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA3826996

Name:
Ethyl 3-[(2E)-3-(1,1'-biphenyl-4-yl)prop-2-enoyl]-
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Mol. Formula:
C27H23NO4

M.W.:
425.48

3 activity values

Type:
Small molecule

AlogP:
5.69

Polar Surface Area:
57.01

HBA:
5

HBD:
---

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA3828721

Name:
Ethyl 7-methoxy-3-[(2E)-3-(4-methoxyphenyl)prop-2-
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Mol. Formula:
C22H21NO5

M.W.:
379.41

Type:
Small molecule

AlogP:
4.03

Polar Surface Area:
66.24

HBA:
6

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA3828274

Name:
Ethyl 3-[(2E)-3-(4-cyanophenyl)prop-2-enoyl]-7-met
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Mol. Formula:
C22H18N2O4

M.W.:
374.40