SID56317263

ID: ALA1436090

PubChem CID: 24687447

Max Phase: Preclinical

Molecular Formula: C20H29N5O7S2

Molecular Weight: 515.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCn1c(N)c(N(CCOC)C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C20H29N5O7S2/c1-3-6-25-18(21)17(19(27)22-20(25)28)24(9-10-31-2)15(26)13-14-4-5-16(33-14)34(29,30)23-7-11-32-12-8-23/h4-5H,3,6-13,21H2,1-2H3,(H,22,27,28)

Standard InChI Key:  ULBXGWVLZPZFJY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -0.5946    3.5673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057    4.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016    4.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    0.2718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1098   -2.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    6.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    2.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1098    1.0968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835    5.2462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6808    2.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953    1.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1098   -1.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    3.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953    2.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    2.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242    1.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040    5.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986    5.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387   -1.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395    6.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341    6.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242    2.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2532   -0.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9676   -1.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    3.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1 11  1  0
  1 16  1  0
  2 16  1  0
  2 19  1  0
  5 18  2  0
  6 20  2  0
  7 21  2  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 34  1  0
 10 15  1  0
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 11 26  1  0
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 12 21  1  0
 12 28  1  0
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 13 21  1  0
 14 17  1  0
 15 17  2  0
 15 18  1  0
 16 22  2  0
 19 23  1  0
 19 24  2  0
 20 23  1  0
 22 24  1  0
 25 31  1  0
 26 29  1  0
 27 30  1  0
 28 32  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1436090

   N-(6-amino-2,4-diketo-1-propyl-pyrimidin-5-yl)-N-(2-methoxyethyl)-2-(5-morpholinosulfonyl-2-thienyl)acetamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 515.61

Molecular Weight (Monoisotopic): 515.1508

AlogP: -0.17

#Rotatable Bonds: 10

Polar Surface Area: 157.03

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.20

CX Basic pKa: ┄

CX LogP: -0.39

CX LogD: -0.40

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -2.43

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays