Compounds

Type:
Unknown

AlogP:
2.96

Polar Surface Area:
134.55

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.23

DETAILS

ALA4742686

Name:
2-[2-[2-[[(7R)-4,10-dihydroxy-7-methyl-5-oxo-7,8-d
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Mol. Formula:
C21H25NO8

M.W.:
419.43

3 activity values

Type:
Unknown

AlogP:
1.93

Polar Surface Area:
134.55

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA4757522

Name:
2-[[(7R)-4,10-dihydroxy-7-methyl-5-oxo-7,8-dihydro
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Mol. Formula:
C17H17NO6

M.W.:
331.32

2 activity values

Type:
Unknown

AlogP:
1.90

Polar Surface Area:
116.09

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA4780143

Name:
(2S,3R)-8,9-dihydroxy-6-[2-[2-(2-methoxyethoxy)eth
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Mol. Formula:
C25H34O7

M.W.:
446.54

Type:
Unknown

AlogP:
4.10

Polar Surface Area:
94.45

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA4776991

Name:
2-[2-[2-[[(6S,7R)-4,10-dihydroxy-7-methyl-5-oxo-6-
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Mol. Formula:
C24H30O8

M.W.:
446.50

Type:
Unknown

AlogP:
3.54

Polar Surface Area:
122.52

HBA:
7

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA4784281

Name:
2-[2-[[(7R)-4,10-dihydroxy-7-methyl-5-oxo-7,8-dihy
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Mol. Formula:
C19H21NO7

M.W.:
375.38

3 activity values

Type:
Unknown

AlogP:
1.92

Polar Surface Area:
125.32

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4751680

Name:
NA

Mol. Formula:
C18H20O4

M.W.:
300.35

Type:
Unknown

AlogP:
3.75

Polar Surface Area:
77.76

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.79

DETAILS

ALA4799374

Name:
6,8,9-trihydroxy-3,4-dihydro-2H-anthracen-1-one

Mol. Formula:
C14H12O4

M.W.:
244.25

Type:
Unknown

AlogP:
2.48

Polar Surface Area:
77.76

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
---

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA5314361

Name:
Nemorubicin

Mol. Formula:
C32H37NO13

M.W.:
643.64

Type:
Small molecule

AlogP:
0.35

Polar Surface Area:
201.75

HBA:
14

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA3987012

Name:
(S)-1-amino-10,16,28,40,52-pentakis(2-(4-amino-2-o
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Mol. Formula:
C144H187N73O42

M.W.:
3612.55

5 activity values

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3985952

Name:
(S)-1-amino-10,22-bis(2-(4-amino-2-oxopyrimidin-1(
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Mol. Formula:
C147H187N79O40

M.W.:
3700.63

5 activity values

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3983468

Name:
(S)-1-amino-10,22-bis(2-(4-amino-2-oxopyrimidin-1(
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Mol. Formula:
C149H189N79O40

M.W.:
3726.66

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA4746801

Name:
2-(2-(4,10-dihydroxy-5-oxo-5,6,7,8-tetrahydroanthr
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Mol. Formula:
C18H19NO7

M.W.:
361.35

Type:
Unknown

AlogP:
1.67

Polar Surface Area:
125.32

HBA:
7

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA4649898

Name:
Calicheamicin gamma 1

Mol. Formula:
C56H78IN3O21S4

M.W.:
1384.41

2 activity values

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3970550

Name:
(2S)-2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[[2-[2-[
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Mol. Formula:
C139H181N75O39

M.W.:
3526.46

10 activity values

2 unique targets

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3958326

Name:
(S)-1-amino-58-(2-(4-amino-2-oxopyrimidin-1(2H)-yl
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Mol. Formula:
C148H188N78O43

M.W.:
3747.63

5 activity values

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3916189

Name:
(S)-54-(2-(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl)
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Mol. Formula:
C150H190N78O43

M.W.:
3773.67

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3913642

Name:
(S)-6,12,24,36,48-pentakis(2-(4-amino-2-oxopyrimid
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Mol. Formula:
C146H189N73O42

M.W.:
3638.59

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3707108

Name:
8N-[2-amino-(1S)-cyclohexyl]-15-oxo-(9aR,13aR)-10,
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Mol. Formula:
C21H24N4O6

M.W.:
428.45

13 activity values

6 unique targets

Type:
Small molecule

AlogP:
-0.18

Polar Surface Area:
146.04

HBA:
9

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA3706736

Name:
3-(3-Methoxy-propylamino)-N-{6-[3-(3-methoxy-propy
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Mol. Formula:
C28H36N4O6

M.W.:
524.62

2 activity values