Compounds

Type:
Small molecule

AlogP:
4.51

Polar Surface Area:
138.20

HBA:
8

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.19

DETAILS

ALA3142755

Name:
N-(1-Carbamoyl-2-phenyl-ethyl)-3-{(S)-2-[(R)-3-(1H-indol-3-ylmethyl)-2,5-diShow More⌵

Mol. Formula:
C32H38N6O7

M.W.:
618.69

Type:
Small molecule

AlogP:
0.62

Polar Surface Area:
203.79

HBA:
6

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
14

Passes Ro3:
N

QED Weighted:
0.15

DETAILS

ALA2370335

Name:
3-(1-carbamoyl-2-phenylethylcarbamoyl)-3-[1-[7-oxo-(9S)-2,6,7,8-tetrahydroaShow More⌵

Mol. Formula:
C34H40N6O7

M.W.:
644.73

Type:
Protein

AlogP:
0.94

Polar Surface Area:
203.79

HBA:
6

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.17

DETAILS

ALA2369765

Name:
gastrin (I) rat

Mol. Formula:
C94H128N22O31S2

M.W.:
2126.32

Type:
Protein

AlogP:
---

Polar Surface Area:
---

HBA:
---

HBD:
---

#RO5 Violations:
na

#Rotatable Bonds:
---

Passes Ro3:
---

QED Weighted:
---

DETAILS

ALA2114379

Name:
(2R,4R)-1-[(R)-2-(Adamantan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyShow More⌵

Mol. Formula:
C35H39Cl2N3O6

M.W.:
668.62

Type:
Small molecule

AlogP:
6.85

Polar Surface Area:
120.96

HBA:
5

HBD:
3

#RO5 Violations:
2

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.24

DETAILS

ALA401098

Name:
(S)-4-(4-methoxyphenethylamino)-3-((S)-2-((S)-2-(tert-butoxycarbonyl)-3-(1HShow More⌵

Mol. Formula:
C42H47N5O8

M.W.:
749.87

Type:
Small molecule

AlogP:
4.81

Polar Surface Area:
187.95

HBA:
7

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
16

Passes Ro3:
N

QED Weighted:
0.08

DETAILS

ALA252559

Name:
3-[(5-adamantan-1-ylmethyl-2-phenyl-1H-imidazole-4-carbonyl)-amino]-benzoicShow More⌵

Mol. Formula:
C28H29N3O3

M.W.:
455.56

Type:
Small molecule

AlogP:
5.79

Polar Surface Area:
95.08

HBA:
3

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA400548

Name:
(2R)-2-{2-[(2S)-1-({16-[(adamantan-1-ylmethyl)carbamoyl]tetracyclo[6.6.2.0^Show More⌵

Mol. Formula:
C38H45N3O5

M.W.:
623.79

Type:
Small molecule

AlogP:
4.81

Polar Surface Area:
115.81

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
8

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA401097

Name:
5-[(S)-2-({3-[(adamantan-1-ylmethyl)-carbamoyl]-8-amino-naphthalene-2-carboShow More⌵

Mol. Formula:
C40H40N4O7

M.W.:
688.78

Type:
Small molecule

AlogP:
5.74

Polar Surface Area:
187.92

HBA:
6

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA398312

Name:
1-(3-(1H-tetrazol-5-yl)phenyl)-3-((R)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1Show More⌵

Mol. Formula:
C24H20N8O2

M.W.:
452.48

Type:
Small molecule

AlogP:
2.83

Polar Surface Area:
128.26

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.44

DETAILS

ALA400974

Name:
5-[(S)-2-({3-[(adamantan-1-ylmethyl)-carbamoyl]-5-amino-naphthalene-2-carboShow More⌵

Mol. Formula:
C40H40N4O7

M.W.:
688.78

Type:
Small molecule

AlogP:
5.74

Polar Surface Area:
187.92

HBA:
6

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.11

DETAILS

ALA254020

Name:
5-[(S)-2-({6-[(adamantan-1-ylmethyl)-carbamoyl]-1H-indole-5-carbonyl}-aminoShow More⌵

Mol. Formula:
C38H37IN4O7

M.W.:
788.64

Type:
Small molecule

AlogP:
6.09

Polar Surface Area:
177.69

HBA:
5

HBD:
6

#RO5 Violations:
3

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.10

DETAILS

ALA399252

Name:
(S)-5-(2-(6-(carbamoyl)-1H-indole-5-carboxamido)-3-phenylpropanamido)isophtShow More⌵

Mol. Formula:
C34H34N4O7

M.W.:
610.67

Type:
Small molecule

AlogP:
5.00

Polar Surface Area:
177.69

HBA:
5

HBD:
6

#RO5 Violations:
2

#Rotatable Bonds:
10

Passes Ro3:
N

QED Weighted:
0.14

DETAILS

ALA252150

Name:
5-[(S)-2-({5-[(adamantan-1-ylmethyl)-carbamoyl]-benzo[b]thiophene-6-carbonyShow More⌵

Mol. Formula:
C38H37N3O7S

M.W.:
679.80

Type:
Small molecule

AlogP:
6.22

Polar Surface Area:
161.90

HBA:
6

HBD:
5

#RO5 Violations:
2

#Rotatable Bonds:
11

Passes Ro3:
N

QED Weighted:
0.13

DETAILS

ALA390519

Name:
3-{[5-(Adamantan-1-yloxymethyl)-2-cyclohexyl-4,5-dihydro-1H-imidazole-4-carShow More⌵

Mol. Formula:
C28H35N3O4

M.W.:
477.61

15 activity values

7 unique targets

Type:
Small molecule

AlogP:
5.89

Polar Surface Area:
104.31

HBA:
4

HBD:
3

#RO5 Violations:
1

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA205751

Name:
2-((S)-5-cyclohexyl-2,3-dihydro-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1H-benzo[Show More⌵

Mol. Formula:
C30H38N4O3

M.W.:
502.66

Type:
Small molecule

AlogP:
5.46

Polar Surface Area:
90.87

HBA:
5

HBD:
2

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.53

DETAILS

ALA380193

Name:
2-(5-cyclohexyl-1-(3,3-dimethyl-2-oxo-butyl)-2-oxo-1,2-dihydro-3H-1,3,4-benShow More⌵

Mol. Formula:
C32H41N5O4

M.W.:
559.71

Type:
Small molecule

AlogP:
5.30

Polar Surface Area:
94.55

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA378098

Name:
2-(5-cyclohexyl-1-(3,3-dimethyl-2-oxo-butyl)-2-oxo-1,2-dihydro-3H-1,3,4-benShow More⌵

Mol. Formula:
C29H36N4O3

M.W.:
488.63

Type:
Small molecule

AlogP:
5.78

Polar Surface Area:
82.08

HBA:
4

HBD:
1

#RO5 Violations:
1

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA380363

Name:
2-(5-cyclohexyl-1-(3,3-dimethyl-2-oxo-butyl)-2-oxo-1,2-dihydro-3H-1,3,4-benShow More⌵

Mol. Formula:
C31H36N6O3

M.W.:
540.67

Type:
Small molecule

AlogP:
5.65

Polar Surface Area:
99.90

HBA:
6

HBD:
1

#RO5 Violations:
2

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA204154

Name:
2-(5-cyclohexyl-1-(3,3-dimethyl-2-oxo-butyl)-2-oxo-1,2-dihydro-3H-1,3,4-benShow More⌵

Mol. Formula:
C29H37N5O3

M.W.:
503.65