Compounds

Type:
---

AlogP:
-2.96

Polar Surface Area:
297.77

HBA:
10

HBD:
11

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA5209038

Name:
1-[(5S,8S,15R,18R)-5,8-bis(4-aminobutyl)-18-(cyclohexylmethyl)-3,6,9,16,19-Show More⌵

Mol. Formula:
C38H61F3N10O8

M.W.:
842.96

Type:
---

AlogP:
-0.13

Polar Surface Area:
268.67

HBA:
9

HBD:
10

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA5199482

Name:
1-[(5S,8S,15R,18R)-5,8-bis(4-aminobutyl)-18-isobutyl-3,6,9,16,19-pentaoxo-1Show More⌵

Mol. Formula:
C35H57F3N10O8

M.W.:
802.90

Type:
---

AlogP:
-1.05

Polar Surface Area:
268.67

HBA:
9

HBD:
10

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA5192996

Name:
1-[(5S,8S,11S,21R)-5,8-bis(4-aminobutyl)-11-benzyl-4,7,10,14,17,20-hexaoxo-Show More⌵

Mol. Formula:
C32H53N11O7

M.W.:
703.85

Type:
---

AlogP:
-3.23

Polar Surface Area:
297.77

HBA:
10

HBD:
11

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA5172706

Name:
1-[(5S,8S,11R,21R)-5,8-bis(4-aminobutyl)-11-(cyclohexylmethyl)-4,7,10,13,17Show More⌵

Mol. Formula:
C34H60F3N11O9

M.W.:
823.92

Type:
---

AlogP:
-2.36

Polar Surface Area:
297.77

HBA:
10

HBD:
11

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA4101401

Name:
(R)-N-((S)-5-guanidino-1-(4-(2-hydroxyethyl)piperidin-1-yl)-1-oxopentan-2-yShow More⌵

Mol. Formula:
C23H38N6O4S

M.W.:
494.66

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.82

Polar Surface Area:
160.64

HBA:
6

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA4063331

Name:
(S)-N-(5-guanidino-1-(4-(2-hydroxyethyl)piperidin-1-yl)-1-oxopentan-2-yl)-1Show More⌵

Mol. Formula:
C22H36N6O4S

M.W.:
480.64

1 activity values

1 unique targets

Type:
Small molecule

AlogP:
0.58

Polar Surface Area:
160.64

HBA:
6

HBD:
6

#RO5 Violations:
1

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.16

DETAILS

ALA3343307

Name:
N-{2-[3-(beta-D-Glucopyranosyloxy)propoxy]phenyl}-1-isopropylpiperidine-4-cShow More⌵

Mol. Formula:
C24H38N2O8

M.W.:
482.57

Type:
Small molecule

AlogP:
0.33

Polar Surface Area:
140.95

HBA:
9

HBD:
5

#RO5 Violations:
---

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.30

DETAILS

ALA3343306

Name:
1-Isopropyl-N-(2-methoxyphenyl)piperidine-4-carboxamide

Mol. Formula:
C16H24N2O2

M.W.:
276.38

Type:
Small molecule

AlogP:
2.75

Polar Surface Area:
41.57

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.92

DETAILS

ALA3343305

Name:
1-Isopropyl-N-phenylpiperidine-4-carboxamide

Mol. Formula:
C15H22N2O

M.W.:
246.35

Type:
Small molecule

AlogP:
2.75

Polar Surface Area:
32.34

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.89

DETAILS

ALA3343304

Name:
(2R,3R,4S,5S,6R)-2-(3-(2-amino-3-((5-(5-chlorothiophen-2-yl)isoxazol-3-yl)mShow More⌵

Mol. Formula:
C23H27ClN2O9S

M.W.:
542.99

Type:
Small molecule

AlogP:
1.80

Polar Surface Area:
169.89

HBA:
12

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.18

DETAILS

ALA3343303

Name:
3-(2-Amino-3-{[5-(5-chlorothiophen-2-yl)isoxazol-3-yl]methoxy}phenoxy)propaShow More⌵

Mol. Formula:
C17H17ClN2O4S

M.W.:
380.85

Type:
Small molecule

AlogP:
3.98

Polar Surface Area:
90.74

HBA:
7

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3343302

Name:
2-((5-(5-chlorothiophen-2-yl)isoxazol-3-yl)methoxy)aniline

Mol. Formula:
C14H11ClN2O2S

M.W.:
306.77

Type:
Small molecule

AlogP:
4.22

Polar Surface Area:
61.28

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.73

DETAILS

ALA3277936

Name:
3,3'-(biphenyl-3,3'-diylbis(methylene))bis(oxy)dibenzimidamide dihydrochlorShow More⌵

Mol. Formula:
C28H27ClN4O2

M.W.:
487.00

6 activity values

Type:
Small molecule

AlogP:
5.08

Polar Surface Area:
118.20

HBA:
4

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA3277935

Name:
4,4'-(biphenyl-3,3'-diylbis(methylene))bis(oxy)bis(3-bromobenzimidamide)dihShow More⌵

Mol. Formula:
C28H25Br2ClN4O2

M.W.:
644.80

5 activity values

Type:
Small molecule

AlogP:
6.60

Polar Surface Area:
118.20

HBA:
4

HBD:
4

#RO5 Violations:
2

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA3277934

Name:
4,4'-(biphenyl-3,3'-diylbis(methylene))bis(oxy)dibenzimidamide dihydrochlorShow More⌵

Mol. Formula:
C28H27ClN4O2

M.W.:
487.00

7 activity values

Type:
Small molecule

AlogP:
5.08

Polar Surface Area:
118.20

HBA:
4

HBD:
4

#RO5 Violations:
1

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA3277933

Name:
4,4'-(naphthalene-1,3-diylbis(methylene))bis(oxy)dibenzimidamide dihydrochlShow More⌵

Mol. Formula:
C26H25ClN4O2

M.W.:
460.97

10 activity values

Type:
Small molecule

AlogP:
4.57

Polar Surface Area:
118.20

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA3277932

Name:
4,4'-(naphthalene-1,4-diylbis(methylene))bis(oxy)dibenzimidamide dihydrochlShow More⌵

Mol. Formula:
C26H25ClN4O2

M.W.:
460.97

8 activity values

4 unique targets

Type:
Small molecule

AlogP:
4.57

Polar Surface Area:
118.20

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA3277931

Name:
4,4'-(naphthalene-2,7-diylbis(oxy))bis(methylene)dibenzimidamide dihydrochlShow More⌵

Mol. Formula:
C26H25ClN4O2

M.W.:
460.97

9 activity values