Compounds

Type:
Small molecule

AlogP:
2.10

Polar Surface Area:
108.07

HBA:
3

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.51

DETAILS

ALA3403526

Name:
Methyl 6-((4-guanidinophenyl)sulfonamido)-2-naphthoate

Mol. Formula:
C19H18N4O4S

M.W.:
398.44

Type:
Small molecule

AlogP:
2.73

Polar Surface Area:
134.37

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA3403525

Name:
Methyl 6-(4-guanidinobenzoyloxy)-2-naphthoate

Mol. Formula:
C20H17N3O4

M.W.:
363.37

Type:
Small molecule

AlogP:
3.15

Polar Surface Area:
114.50

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA3403524

Name:
2-Chloro-4-nitrophenyl 4-guanidinobenzoate

Mol. Formula:
C14H11ClN4O4

M.W.:
334.72

Type:
Small molecule

AlogP:
2.77

Polar Surface Area:
131.34

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA3403523

Name:
3-Nitrophenyl 4-guanidinobenzoate

Mol. Formula:
C14H12N4O4

M.W.:
300.27

Type:
Small molecule

AlogP:
2.12

Polar Surface Area:
131.34

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.20

DETAILS

ALA3403522

Name:
4-Carbamoylphenyl 4-guanidinobenzoate

Mol. Formula:
C15H14N4O3

M.W.:
298.30

Type:
Small molecule

AlogP:
1.31

Polar Surface Area:
131.29

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.29

DETAILS

ALA3403520

Name:
(R)-2-(4-carbamimidoylphenylamino)-2-(7-ethyl-3-methylbenzofuran-5-yl)-N-(1Show More⌵

Mol. Formula:
C24H26N6O4S

M.W.:
494.58

Type:
Small molecule

AlogP:
2.98

Polar Surface Area:
156.10

HBA:
8

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.22

DETAILS

ALA3356608

Name:
(S)-2-((S)-2-((S)-5-amino-2-((S)-2,6-diaminohexanamido)-5-oxopentanamido)-4Show More⌵

Mol. Formula:
C23H45N9O6

M.W.:
543.67

Type:
Protein

AlogP:
-2.44

Polar Surface Area:
281.63

HBA:
8

HBD:
10

#RO5 Violations:
2

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA3356607

Name:
(6S,9S,12S)-1,17-diamino-12-((S)-2,6-diaminohexanamido)-1,17-diimino-9-isobShow More⌵

Mol. Formula:
C24H49N11O5

M.W.:
571.73

Type:
Protein

AlogP:
-2.45

Polar Surface Area:
300.44

HBA:
8

HBD:
12

#RO5 Violations:
2

#Rotatable Bonds:
21

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA3356606

Name:
(S)-2-((S)-2-acetamido-5-guanidinopentanamido)-6-amino-N-((S)-1-((S)-5-guanShow More⌵

Mol. Formula:
C29H52N12O5S

M.W.:
680.88

Type:
Protein

AlogP:
-1.01

Polar Surface Area:
296.18

HBA:
10

HBD:
11

#RO5 Violations:
2

#Rotatable Bonds:
23

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA3356605

Name:
(S)-2-((S)-2-((S)-2-acetamido-3-hydroxypropanamido)-3-(1H-indol-3-yl)propanShow More⌵

Mol. Formula:
C31H43N9O6S

M.W.:
669.81

Type:
Protein

AlogP:
0.31

Polar Surface Area:
244.28

HBA:
9

HBD:
9

#RO5 Violations:
2

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA3356604

Name:
(S)-2-((2S,3R)-2-acetamido-3-hydroxybutanamido)-6-amino-N-((S)-1-((S)-5-guaShow More⌵

Mol. Formula:
C27H47N9O6S

M.W.:
625.80

Type:
Protein

AlogP:
-0.90

Polar Surface Area:
254.51

HBA:
10

HBD:
9

#RO5 Violations:
2

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA3356603

Name:
(S)-2-((S)-2-acetamido-3-hydroxypropanamido)-5-guanidino-N-((S)-1-((S)-5-guShow More⌵

Mol. Formula:
C26H45N11O6S

M.W.:
639.78

4 activity values

Type:
Protein

AlogP:
-2.15

Polar Surface Area:
290.39

HBA:
10

HBD:
11

#RO5 Violations:
2

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA3356602

Name:
(S)-2-acetamido-N1-((S)-6-amino-1-((S)-1-((S)-5-guanidino-1-oxo-1-(thiazol-Show More⌵

Mol. Formula:
C27H46N10O6S

M.W.:
638.80

Type:
Protein

AlogP:
-1.40

Polar Surface Area:
277.37

HBA:
10

HBD:
9

#RO5 Violations:
2

#Rotatable Bonds:
21

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA3356601

Name:
(S)-2-((S)-2-acetamido-3-hydroxypropanamido)-6-amino-N-((S)-1-((S)-5-guanidShow More⌵

Mol. Formula:
C29H43N9O6S

M.W.:
645.79

Type:
Protein

AlogP:
-1.09

Polar Surface Area:
254.51

HBA:
10

HBD:
9

#RO5 Violations:
2

#Rotatable Bonds:
20

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA3356600

Name:
(S)-2-((S)-2-acetamido-3-(1H-indol-3-yl)propanamido)-6-amino-N-((S)-1-((S)-Show More⌵

Mol. Formula:
C34H50N10O5S

M.W.:
710.91

Type:
Protein

AlogP:
1.45

Polar Surface Area:
250.07

HBA:
9

HBD:
9

#RO5 Violations:
2

#Rotatable Bonds:
21

Passes Ro3:
N

QED Weighted:
0.03

DETAILS

ALA3356599

Name:
(S)-2-((S)-2-((S)-2-acetamido-3-hydroxypropanamido)-3-(1H-imidazol-5-yl)proShow More⌵

Mol. Formula:
C26H40N10O6S

M.W.:
620.74