Compounds

Type:
Small molecule

AlogP:
-0.04

Polar Surface Area:
180.79

HBA:
6

HBD:
8

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA3325623

Name:
Nostosin A

Mol. Formula:
C22H35N5O5

M.W.:
449.55

3 activity values

Type:
Small molecule

AlogP:
0.16

Polar Surface Area:
177.63

HBA:
6

HBD:
7

#RO5 Violations:
1

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.09

DETAILS

ALA3086655

Name:
(6S,9S,12S,15S,21S,24S,27S,30S,33S,36S)-1-amino-15-(2-amino-2-oxoethyl)-6-(Show More⌵

Mol. Formula:
C66H110N18O19

M.W.:
1459.71

2 unique targets

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3086654

Name:
(6S,9S,12S,21S,24S,27S,30S,33S,36S)-1-amino-6-((S)-1-((S)-2-((S)-2-amino-4-Show More⌵

Mol. Formula:
C68H115N17O18

M.W.:
1458.77

2 unique targets

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3086653

Name:
(6S,12S,15S,21S,24S,27S,30S,33S,36S)-1-amino-15-(2-amino-2-oxoethyl)-6-((S)Show More⌵

Mol. Formula:
C67H112N18O19

M.W.:
1473.74

2 unique targets

Type:
Unknown

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA3085154

Name:
(R)-2-({5-[(S)-1-((R)-1-Carboxy-ethylcarbamoyl)-ethylcarbamoyl]-9,9-dimethyShow More⌵

Mol. Formula:
C28H33N3O8

M.W.:
539.59

Type:
Small molecule

AlogP:
2.66

Polar Surface Area:
171.13

HBA:
6

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.32

DETAILS

ALA3085152

Name:
(R)-2-{[5-((S)-1-Carboxy-2-methyl-propylcarbamoyl)-9,9-dimethyl-9H-xantheneShow More⌵

Mol. Formula:
C27H32N2O7

M.W.:
496.56

1 activity values

Type:
Small molecule

AlogP:
3.80

Polar Surface Area:
142.03

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA3085151

Name:
(S)-2-[(R)-2-({5-[(S)-1-((R)-1-Carboxy-ethylcarbamoyl)-ethylcarbamoyl]-9,9-Show More⌵

Mol. Formula:
C29H34N4O9

M.W.:
582.61

1 activity values

Type:
Small molecule

AlogP:
1.53

Polar Surface Area:
200.23

HBA:
7

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA2315247

Name:
(11S,14R)-N-[(4-carbamimidoylphenyl)methyl]-4,13,21-trioxo-14-(phenylmethanShow More⌵

Mol. Formula:
C46H54F3N9O8S

M.W.:
950.05

Type:
Small molecule

AlogP:
2.72

Polar Surface Area:
218.92

HBA:
9

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA2315246

Name:
(10S,13R)-N-[(4-carbamimidoylphenyl)methyl]-3,12,20-trioxo-13-(phenylmethanShow More⌵

Mol. Formula:
C44H50F3N9O8S

M.W.:
922.00

Type:
Small molecule

AlogP:
1.94

Polar Surface Area:
218.92

HBA:
9

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA2315245

Name:
(20R,23S)-N-[(4-carbamimidoylphenyl)methyl]-3,12,21-trioxo-20-(phenylmethanShow More⌵

Mol. Formula:
C45H52F3N9O8S

M.W.:
936.03

Type:
Small molecule

AlogP:
2.33

Polar Surface Area:
218.92

HBA:
9

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA2315244

Name:
(20S,23R)-N-[(4-carbamimidoylphenyl)methyl]-3,12,22-trioxo-23-(phenylmethanShow More⌵

Mol. Formula:
C45H52F3N9O8S

M.W.:
936.03

Type:
Small molecule

AlogP:
2.33

Polar Surface Area:
218.92

HBA:
9

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA2315242

Name:
(18R,21S)-N-[(4-carbamimidoylphenyl)methyl]-3,10,19-trioxo-18-(phenylmethanShow More⌵

Mol. Formula:
C43H48F3N9O8S

M.W.:
907.97

Type:
Small molecule

AlogP:
1.55

Polar Surface Area:
218.92

HBA:
9

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA2315241

Name:
(18S,21R)-N-[(4-carbamimidoylphenyl)methyl]-3,10,20-trioxo-21-(phenylmethanShow More⌵

Mol. Formula:
C43H48F3N9O8S

M.W.:
907.97

Type:
Small molecule

AlogP:
1.55

Polar Surface Area:
218.92

HBA:
9

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA2315240

Name:
(11S,14R)-N-[(4-carbamimidoylphenyl)methyl]-3,13,22-trioxo-14-(phenylmethanShow More⌵

Mol. Formula:
C43H48F3N9O8S

M.W.:
907.97

Type:
Small molecule

AlogP:
1.55

Polar Surface Area:
218.92

HBA:
9

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA2315238

Name:
(6S,18R,21S,30S)-N-[(4-carbamimidoylphenyl)methyl]-6,30-dimethyl-3,10,19-trShow More⌵

Mol. Formula:
C46H54F3N9O8S

M.W.:
950.05

Type:
Small molecule

AlogP:
2.01

Polar Surface Area:
218.92

HBA:
9

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA2315237

Name:
(10S,13R)-N-[(4-carbamimidoylphenyl)methyl]-3,12,21-trioxo-13-(phenylmethanShow More⌵

Mol. Formula:
C45H52F3N9O8S

M.W.:
936.03

Type:
Small molecule

AlogP:
1.62

Polar Surface Area:
218.92

HBA:
9

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA2315236

Name:
(18R,21S)-N-[(4-carbamimidoylphenyl)methyl]-3,10,19-trioxo-18-(phenylmethanShow More⌵

Mol. Formula:
C44H50F3N9O8S

M.W.:
922.00

Type:
Small molecule

AlogP:
1.23

Polar Surface Area:
218.92

HBA:
9

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA2315235

Name:
(6S,17S,20R,29S)-N-[(4-carbamimidoylphenyl)methyl]-6,29-dimethyl-3,10,19-trShow More⌵

Mol. Formula:
C45H52F3N9O8S

M.W.:
936.03

Type:
Small molecule

AlogP:
2.33

Polar Surface Area:
218.92

HBA:
9

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA2315234

Name:
(6R,17S,20R,29S)-N-[(4-carbamimidoylphenyl)methyl]-6,29-dimethyl-3,10,19-trShow More⌵

Mol. Formula:
C45H52F3N9O8S

M.W.:
936.03