Compounds

Type:
Small molecule

AlogP:
2.55

Polar Surface Area:
77.77

HBA:
5

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA3260675

Name:
Methyl 4-(quinoline-2-carboxamido)but-2-enoate

Mol. Formula:
C15H14N2O3

M.W.:
270.29

Type:
Small molecule

AlogP:
1.69

Polar Surface Area:
68.29

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA3260674

Name:
Methyl 4-(2-(thiophen-2-yl)thiazole-4-carboxamido)but-2-enoate

Mol. Formula:
C13H12N2O3S2

M.W.:
308.38

Type:
Small molecule

AlogP:
2.33

Polar Surface Area:
68.29

HBA:
6

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA3142556

Name:
(E)-4-{2-[2-(2-tert-Butoxycarbonylamino-3-methyl-butyrylamino)-4-methyl-penShow More⌵

Mol. Formula:
C34H53N5O8

M.W.:
659.83

Type:
Small molecule

AlogP:
2.66

Polar Surface Area:
195.02

HBA:
8

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
18

Passes Ro3:
N

QED Weighted:
0.12

DETAILS

ALA3142555

Name:
(E)-4-(2-{2-[2-(4-tert-Butoxycarbonyl-2-tert-butoxycarbonylamino-butyrylamiShow More⌵

Mol. Formula:
C42H66N6O11

M.W.:
831.02

Type:
Small molecule

AlogP:
2.88

Polar Surface Area:
250.42

HBA:
11

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
22

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA3142554

Name:
(E)-4-{2-[2-(2-tert-Butoxycarbonylamino-3-methyl-butyrylamino)-4-methyl-penShow More⌵

Mol. Formula:
C32H49N5O8

M.W.:
631.77

Type:
Small molecule

AlogP:
2.19

Polar Surface Area:
206.02

HBA:
7

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA3142552

Name:
2-({2-[2-(2-tert-Butoxycarbonylamino-3-methyl-butyrylamino)-4-methyl-pentanShow More⌵

Mol. Formula:
C33H52N4O9S

M.W.:
680.87

Type:
Small molecule

AlogP:
2.74

Polar Surface Area:
177.28

HBA:
9

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.21

DETAILS

ALA3142551

Name:
(E)-4-{2-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-4-methyl-pentaShow More⌵

Mol. Formula:
C36H49N5O8

M.W.:
679.82

Type:
Small molecule

AlogP:
2.68

Polar Surface Area:
195.02

HBA:
8

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
19

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA3142549

Name:
(E)-4-{2-[2-(2-tert-Butoxycarbonylamino-3-methyl-butyrylamino)-4-methyl-penShow More⌵

Mol. Formula:
C33H51N5O8

M.W.:
645.80

Type:
Small molecule

AlogP:
2.27

Polar Surface Area:
195.02

HBA:
8

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
17

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA2370698

Name:
(S)-2-[(S)-2-(3,3-Dimethyl-butyrylamino)-3,3-dimethyl-butyrylamino]-N*4*,N*Show More⌵

Mol. Formula:
C22H37F3N4O5

M.W.:
494.56

6 activity values

6 unique targets

Type:
Small molecule

AlogP:
1.55

Polar Surface Area:
124.68

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
9

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA2370475

Name:
4-(2-Acetylamino-3-carboxy-propionylamino)-4-(1-{3-carboxy-1-[1-(1-carboxy-Show More⌵

Mol. Formula:
C38H57N7O11

M.W.:
787.91

Type:
Small molecule

AlogP:
0.19

Polar Surface Area:
269.51

HBA:
9

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
22

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA2370047

Name:
(E)-4-(2-{2-[2-(2-Amino-4-carboxy-butyrylamino)-3-methyl-butyrylamino]-4-meShow More⌵

Mol. Formula:
C33H50N6O9

M.W.:
674.80

Type:
Small molecule

AlogP:
0.06

Polar Surface Area:
249.11

HBA:
9

HBD:
7

#RO5 Violations:
2

#Rotatable Bonds:
21

Passes Ro3:
N

QED Weighted:
0.07

DETAILS

ALA2111601

Name:
(S)-2-Benzyl-3,3-dimethyl-4-oxo-azetidine-1-carboxylic acid (pyridin-4-ylmeShow More⌵

Mol. Formula:
C19H21N3O2

M.W.:
323.40

2 activity values

Type:
Small molecule

AlogP:
2.77

Polar Surface Area:
62.30

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.88

DETAILS

ALA1790765

Name:
(E)-(S)-4-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-hydroxy-butyrylamino)-3-phShow More⌵

Mol. Formula:
C30H38N4O8

M.W.:
582.65

Type:
Small molecule

AlogP:
1.26

Polar Surface Area:
186.15

HBA:
8

HBD:
5

#RO5 Violations:
1

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA1790424

Name:
2-(2-{2-[2-(2-{2-[2-(2-Amino-3-methyl-pentanoylamino)-3-hydroxy-butyrylaminShow More⌵

Mol. Formula:
C44H68N8O10

M.W.:
869.07

Type:
Small molecule

AlogP:
0.24

Polar Surface Area:
290.41

HBA:
11

HBD:
11

#RO5 Violations:
3

#Rotatable Bonds:
26

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA1790423

Name:
3-Cyclohexyl-2-(2-{2-[2-(2-{[1-(2,6-diamino-hexanoyl)-pyrrolidine-2-carbonyShow More⌵

Mol. Formula:
C49H76N8O7

M.W.:
889.20

Type:
Small molecule

AlogP:
3.57

Polar Surface Area:
238.08

HBA:
9

HBD:
8

#RO5 Violations:
2

#Rotatable Bonds:
26

Passes Ro3:
N

QED Weighted:
0.06

DETAILS

ALA1790422

Name:
ChaAIF(CH2NH)YMYY

Mol. Formula:
C59H80N8O11S

M.W.:
1109.40

Type:
Small molecule

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA1790421

Name:
2-(2-{2-[2-(2-{2-[2-(2-Amino-3-carboxy-propionylamino)-3-hydroxy-propionylaShow More⌵

Mol. Formula:
C48H78N8O12S

M.W.:
991.26

Type:
Small molecule

AlogP:
0.71

Polar Surface Area:
327.71

HBA:
13

HBD:
12

#RO5 Violations:
3

#Rotatable Bonds:
31

Passes Ro3:
N

QED Weighted:
0.05

DETAILS

ALA1790420

Name:
6-Amino-2-{2-[2-(2-{2-[2-[6-amino-2-(2-amino-3-carboxy-propionylamino)-hexaShow More⌵

Mol. Formula:
C48H80N12O10

M.W.:
985.24

Type:
Small molecule

AlogP:
-0.05

Polar Surface Area:
367.97

HBA:
13

HBD:
13

#RO5 Violations:
3

#Rotatable Bonds:
35

Passes Ro3:
N

QED Weighted:
0.04

DETAILS

ALA1790419

Name:
6-Amino-2-(2-{2-[2-(2-{2-[6-amino-2-(2-amino-3-carboxy-propionylamino)-hexaShow More⌵

Mol. Formula:
C44H76N10O10

M.W.:
905.15