Compounds

Type:
Small molecule

AlogP:
3.25

Polar Surface Area:
85.35

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.56

DETAILS

ALA3323657

Name:
4-hydroxy-7-((R)-1-hydroxy-2-((1R,2R)-2-isopropylc
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Mol. Formula:
C17H24N2O3S

M.W.:
336.46

6 activity values

Type:
Small molecule

AlogP:
2.74

Polar Surface Area:
85.35

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.68

DETAILS

ALA3323655

Name:
7-((R)-2-((1R,2R)-2-cyclohexylcyclopentylamino)-1-
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Mol. Formula:
C20H28N2O3S

M.W.:
376.52

6 activity values

Type:
Small molecule

AlogP:
3.67

Polar Surface Area:
85.35

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3323653

Name:
Rac-7-((R)-2-((1S,2S)-bi(cyclopentan)-2-ylamino)-1
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Mol. Formula:
C19H26N2O3S

M.W.:
362.50

9 activity values

Type:
Small molecule

AlogP:
3.28

Polar Surface Area:
85.35

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.66

DETAILS

ALA3275924

Name:
1-benzyl-1-(3,4,5-trimethoxybenzyl)-6,7-dihydroxy-
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Mol. Formula:
C26H30ClNO5

M.W.:
471.98

7 activity values

Type:
Small molecule

AlogP:
3.95

Polar Surface Area:
80.18

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
7

Passes Ro3:
N

QED Weighted:
0.49

DETAILS

ALA3275923

Name:
1-methyl-1-(3,4,5-trimethoxybenzyl)-6,7-dihydroxy-
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Mol. Formula:
C20H26ClNO5

M.W.:
395.88

4 activity values

Type:
Small molecule

AlogP:
2.73

Polar Surface Area:
80.18

HBA:
6

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.71

DETAILS

ALA3275457

Name:
3,4-dihydroxy-alpha-(isopropylaminomethyl)-alpha-m
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Mol. Formula:
C12H19NO3

M.W.:
225.29

2 activity values

Type:
Small molecule

AlogP:
1.30

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.58

DETAILS

ALA3275456

Name:
4-[2-(Isopropylamino)-1-methoxyethyl]pyrocatechol
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Mol. Formula:
C12H20ClNO3

M.W.:
261.75

2 activity values

Type:
Small molecule

AlogP:
1.78

Polar Surface Area:
61.72

HBA:
4

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3275080

Name:
2-amino-4-(1-(tert-butylamino)-3-hydroxypropan-2-y
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Mol. Formula:
C13H23ClN2O2

M.W.:
274.79

5 activity values

Type:
Small molecule

AlogP:
1.44

Polar Surface Area:
78.51

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.47

DETAILS

ALA3275078

Name:
N-(5-(1-(tert-butylamino)-3-hydroxypropan-2-yl)-2-
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Mol. Formula:
C14H25ClN2O4S

M.W.:
352.88

3 activity values

Type:
Small molecule

AlogP:
1.23

Polar Surface Area:
98.66

HBA:
5

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.59

DETAILS

ALA3275076

Name:
4-(1-(tert-butylamino)-3-hydroxypropan-2-yl)-2-(hy
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Mol. Formula:
C14H24ClNO3

M.W.:
289.80

5 activity values

Type:
Small molecule

AlogP:
1.35

Polar Surface Area:
72.72

HBA:
4

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.64

DETAILS

ALA3272440

Name:
3,3'-(naphthalene-2,3-diylbis(oxy))bis(1-(isopropy
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Mol. Formula:
C22H35ClN2O4

M.W.:
426.99

Type:
Small molecule

AlogP:
2.32

Polar Surface Area:
82.98

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3272439

Name:
3,3'-(5,6,7,8-tetrahydronaphthalene-2,3-diyl)bis(o
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Cas Number:
34898-94-7

Mol. Formula:
C22H38N2O4

M.W.:
394.56

Type:
Small molecule

AlogP:
2.04

Polar Surface Area:
82.98

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.43

DETAILS

ALA3272438

Name:
3,3'-(4-isopropyl-1,2-phenylene)bis(oxy)bis(1-(iso
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Mol. Formula:
C21H39ClN2O4

M.W.:
419.01

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
82.98

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3272437

Name:
3,3'-(4-methyl-1,2-phenylene)bis(oxy)bis(1-(isopro
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Mol. Formula:
C19H35ClN2O4

M.W.:
390.95

Type:
Small molecule

AlogP:
1.47

Polar Surface Area:
82.98

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3272436

Name:
3,3'-(3-isopropyl-1,2-phenylene)bis(oxy)bis(1-(iso
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Mol. Formula:
C21H39ClN2O4

M.W.:
419.01

Type:
Small molecule

AlogP:
2.29

Polar Surface Area:
82.98

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
13

Passes Ro3:
N

QED Weighted:
0.42

DETAILS

ALA3272435

Name:
1,1'-(3-Methylphenylene-1,2-dioxy)bis(3-isopropyla
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Mol. Formula:
C19H35ClN2O4

M.W.:
390.95

Type:
Small molecule

AlogP:
1.47

Polar Surface Area:
82.98

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3272434

Name:
3,3'-(1,2-phenylenebis(oxy))bis(1-(isopropylamino)
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Cas Number:
38457-33-9

Mol. Formula:
C18H32N2O4

M.W.:
340.46

Type:
Small molecule

AlogP:
1.16

Polar Surface Area:
82.98

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
12

Passes Ro3:
N

QED Weighted:
0.46

DETAILS

ALA3247802

Name:
1-(tert-butylamino)-3-(4-(methylsulfonylmethyl)phe
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Mol. Formula:
C15H26ClNO4S

M.W.:
351.90

5 activity values