Compounds

Type:
Unknown

AlogP:
0.73

Polar Surface Area:
108.03

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.57

DETAILS

ALA4554910

Name:
(2S,3S)-3-((S)-3-(4-hydroxy-3,5-diiodophenyl)-1-(i
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Mol. Formula:
C18H22I2N2O6

M.W.:
616.19

Type:
Unknown

AlogP:
1.64

Polar Surface Area:
128.26

HBA:
5

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.25

DETAILS

ALA4583898

Name:
(R)-3-((S)-2-acetamido-3-phenylpropanamido)-2-oxop
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Mol. Formula:
C28H35N3O7

M.W.:
525.60

Type:
Unknown

AlogP:
2.30

Polar Surface Area:
139.90

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA4443705

Name:
(S)-3-((S)-2-acetamido-3-phenylpropanamido)-2-oxop
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Mol. Formula:
C28H35N3O7

M.W.:
525.60

Type:
Unknown

AlogP:
2.30

Polar Surface Area:
139.90

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA1915721

Name:
Shishicrellastatin B

Mol. Formula:
C56H81Na3O16S3

M.W.:
1175.42

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA1915720

Name:
Shishicrellastatin A

Mol. Formula:
C56H83Na3O16S3

M.W.:
1177.43

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA1230547

Name:
(2S,3S)-2-((2S,3S)-2-((2S,3S)-3-(ethoxycarbonyl)ox
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Mol. Formula:
C18H30N2O7

M.W.:
386.45

Type:
Small molecule

AlogP:
0.46

Polar Surface Area:
134.33

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.35

DETAILS

ALA1230379

Name:
(2S,3S)-2-((2S,3S)-3-(ethoxycarbonyl)oxirane-2-car
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Mol. Formula:
C12H19NO6

M.W.:
273.29

Type:
Small molecule

AlogP:
-0.07

Polar Surface Area:
105.23

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA543801

Name:
N-(benzyloxycarbonyl)-L-phenylalanyl-L-lysyl[(2,4,
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Cas Number:
118237-69-7

Mol. Formula:
C34H42ClN3O6

M.W.:
624.18

13 activity values

3 unique targets

Type:
Small molecule

AlogP:
4.49

Polar Surface Area:
136.82

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
15

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA116623

Name:
3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin
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Mol. Formula:
C25H30N2O6

M.W.:
454.52

Type:
Small molecule

AlogP:
2.80

Polar Surface Area:
110.80

HBA:
6

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.40

DETAILS

ALA433112

Name:
{(S)-5-Carbamimidoyl-1-[(R)-5-carbamimidoyl-1-({4-
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Mol. Formula:
C39H46N8O7

M.W.:
738.85

Type:
Small molecule

AlogP:
5.10

Polar Surface Area:
250.85

HBA:
9

HBD:
7

#RO5 Violations:
3

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.02

DETAILS

ALA307995

Name:
2-{[2-(2-{[2-(2-{[2-(2-Acetylamino-3-cyclohexyl-pr
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Mol. Formula:
C40H73N11O9S

M.W.:
884.16

Type:
Protein

AlogP:
-1.23

Polar Surface Area:
305.05

HBA:
11

HBD:
8

#RO5 Violations:
3

#Rotatable Bonds:
26

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA306004

Name:
2-[(2-{2-[(2-{2-[2-(2-Acetylamino-3-cyclohexyl-pro
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Mol. Formula:
C39H71N11O9S

M.W.:
870.13

Type:
Protein

AlogP:
-1.58

Polar Surface Area:
313.84

HBA:
11

HBD:
9

#RO5 Violations:
3

#Rotatable Bonds:
26

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA54855

Name:
N-Methoxysuccinyl-L-phenylalanyl-L-alanyl[(2,4,6-T
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Mol. Formula:
C28H34N2O7

M.W.:
510.59

Type:
Small molecule

AlogP:
2.52

Polar Surface Area:
127.87

HBA:
7

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA293581

Name:
2,3,5,6-Tetramethyl-terephthalic acid mono-[(S)-3-
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Mol. Formula:
C33H36N2O8

M.W.:
588.66

Type:
Small molecule

AlogP:
4.39

Polar Surface Area:
148.10

HBA:
7

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.26

DETAILS

ALA53410

Name:
N-Hydroxysuccinyl-L-phenylalanylglycyl[(2,4,6-Trim
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Mol. Formula:
C31H34N2O6

M.W.:
530.62

Type:
Small molecule

AlogP:
4.38

Polar Surface Area:
110.80

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.36

DETAILS

ALA432295

Name:
2,4,6-Trimethyl-benzoic acid 3-[(S)-2-(3-carboxy-p
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Mol. Formula:
C26H30N2O7

M.W.:
482.53

Type:
Small molecule

AlogP:
2.05

Polar Surface Area:
138.87

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA431924

Name:
N-(benzyloxycarbonyl)-O-methyl-L-tyrosyl-L-lysyl[(
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Mol. Formula:
C37H44F3N3O9

M.W.:
731.77

Type:
Small molecule

AlogP:
4.50

Polar Surface Area:
146.05

HBA:
8

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA430780

Name:
3-[N-benzyloxycarbonyl-1-amino-2-phenyl-(1S)-ethyl
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Mol. Formula:
C30H32N2O6

M.W.:
516.59

Type:
Small molecule

AlogP:
3.99

Polar Surface Area:
110.80

HBA:
6

HBD:
2

#RO5 Violations:
1

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA291453

Name:
N-[4-[(phenylsulfonamido)carbonyl]benzoyl]-L-pheny
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Mol. Formula:
C37H37N3O8S

M.W.:
683.78