ID: ALA5277000

Max Phase: Preclinical

Molecular Formula: C10H10N2O3S

Molecular Weight: 238.27

Names and Identifiers

Canonical SMILES:  CCCc1cc(=O)oc2[nH]c(=S)[nH]c(=O)c12

Standard InChI:  InChI=1S/C10H10N2O3S/c1-2-3-5-4-6(13)15-9-7(5)8(14)11-10(16)12-9/h4H,2-3H2,1H3,(H2,11,12,14,16)

Standard InChI Key:  LOBUBJGHCRCWCQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.4288    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.2376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  3  7  1  0
  8  7  1  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
 10 11  2  0
  1 12  2  0
  8 13  2  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5277000

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 238.27

Molecular Weight (Monoisotopic): 238.0412

AlogP: 1.49

#Rotatable Bonds: 2

Polar Surface Area: 78.86

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.81

CX Basic pKa: ┄

CX LogP: 1.40

CX LogD: 1.26

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.78

Np Likeness Score: -0.36

References

1. Elattar KM, El-Khateeb AY, Hamed SE..  (2022)  Insights into the recent progress in the medicinal chemistry of pyranopyrimidine analogs.,  13  (5.0): [PMID:35694689] [10.1039/d2md00076h]

Source

Source(1):

• Scientific Literature