Compounds

Type:
Small molecule

AlogP:
3.40

Polar Surface Area:
96.26

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.67

DETAILS

ALA3613057

Name:
4-(3-(4-Hydroxyphenyl)thioureido)-N-(5-methylisoxa
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Mol. Formula:
C17H16N4O4S2

M.W.:
404.47

Type:
Small molecule

AlogP:
3.30

Polar Surface Area:
116.49

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA3613056

Name:
4-(3-(2-Hydroxybenzyl)thioureido)-N-(5-methylisoxa
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Mol. Formula:
C18H18N4O4S2

M.W.:
418.50

Type:
Small molecule

AlogP:
2.98

Polar Surface Area:
116.49

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA3613055

Name:
4-(3-(4-Hydroxyphenyl)ureido)-N-(5-methylisoxazol-
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Mol. Formula:
C17H16N4O5S

M.W.:
388.41

Type:
Small molecule

AlogP:
3.13

Polar Surface Area:
133.56

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
5

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3613054

Name:
4-(3-(2-Hydroxybenzyl)ureido)-N-(5-methylisoxazol-
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Mol. Formula:
C18H18N4O5S

M.W.:
402.43

Type:
Small molecule

AlogP:
2.81

Polar Surface Area:
133.56

HBA:
6

HBD:
4

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA3613053

Name:
4-(3-Benzylureido)-N-(5-methylisoxazol-3-yl)benzen
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Mol. Formula:
C18H18N4O4S

M.W.:
386.43

Type:
Small molecule

AlogP:
3.11

Polar Surface Area:
113.33

HBA:
5

HBD:
3

#RO5 Violations:
---

#Rotatable Bonds:
6

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA2046767

Name:
N-phenylpicolinamide

Cas Number:
10354-53-7

Mol. Formula:
C12H10N2O

M.W.:
198.22

Type:
Small molecule

AlogP:
2.33

Polar Surface Area:
41.99

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.80

DETAILS

ALA2046766

Name:
N-phenylthiazole-4-carboxamide

Cas Number:
88218-99-9

Mol. Formula:
C10H8N2OS

M.W.:
204.25

Type:
Small molecule

AlogP:
2.40

Polar Surface Area:
41.99

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.82

DETAILS

ALA2046765

Name:
2-methoxy-N-phenylbenzamide

Cas Number:
6833-21-2

Mol. Formula:
C14H13NO2

M.W.:
227.26

15 activity values

12 unique targets

Type:
Small molecule

AlogP:
2.95

Polar Surface Area:
38.33

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
Y

QED Weighted:
0.88

DETAILS

ALA2046764

Name:
2-fluoro-N-phenylbenzamide

Cas Number:
1747-80-4

Mol. Formula:
C13H10FNO

M.W.:
215.23

Type:
Small molecule

AlogP:
3.08

Polar Surface Area:
29.10

HBA:
1

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.82

DETAILS

ALA2046763

Name:
1-methyl-N-phenyl-1H-pyrrole-2-carboxamide

Mol. Formula:
C12H12N2O

M.W.:
200.24

Type:
Small molecule

AlogP:
2.28

Polar Surface Area:
34.03

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.79

DETAILS

ALA2046762

Name:
N-phenylfuran-3-carboxamide

Cas Number:
52109-86-1

Mol. Formula:
C11H9NO2

M.W.:
187.20

Type:
Small molecule

AlogP:
2.53

Polar Surface Area:
42.24

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.78

DETAILS

ALA2046761

Name:
N-phenylthiophene-2-carboxamide

Cas Number:
6846-13-5

Mol. Formula:
C11H9NOS

M.W.:
203.27

Type:
Small molecule

AlogP:
3.00

Polar Surface Area:
29.10

HBA:
2

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.80

DETAILS

ALA2046760

Name:
1-methyl-2-phenyl-1H-benzo[d]imidazole

Cas Number:
2622-63-1

Mol. Formula:
C14H12N2

M.W.:
208.26

Type:
Small molecule

AlogP:
3.24

Polar Surface Area:
17.82

HBA:
2

HBD:
---

#RO5 Violations:
---

#Rotatable Bonds:
1

Passes Ro3:
N

QED Weighted:
0.60

DETAILS

ALA1615252

Name:
N-phenyl-2-(trifluoromethyl)benzamide

Cas Number:
22978-42-3

Mol. Formula:
C14H10F3NO

M.W.:
265.23