SID24395793

ID: ALA1604792

PubChem CID: 16017854

Max Phase: Preclinical

Molecular Formula: C19H19N3O4S

Molecular Weight: 385.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c(OC)c1

Standard InChI:  InChI=1S/C19H19N3O4S/c1-10-15-18(21-14-5-4-8-22(14)19(15)24)27-16(10)17(23)20-12-7-6-11(25-2)9-13(12)26-3/h6-7,9H,4-5,8H2,1-3H3,(H,20,23)

Standard InChI Key:  GSGWJVAPYHLXRX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.5457   -5.6168    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -3.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2681   -5.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0931   -2.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5681   -4.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321   -4.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -5.7744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2681   -4.2349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611   -4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611   -5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457   -4.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -4.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306   -4.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3321   -5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556   -4.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475   -4.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475   -5.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006   -3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -4.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0931   -4.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5056   -3.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5056   -4.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306   -3.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431   -4.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306   -4.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5056   -2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806   -3.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 13  1  0
  2 12  2  0
  3 15  2  0
  4 21  1  0
  4 26  1  0
  5 24  1  0
  5 27  1  0
  6 12  1  0
  6 14  1  0
  6 16  1  0
  7 10  1  0
  7 14  2  0
  8 15  1  0
  8 20  1  0
  9 10  2  0
  9 11  1  0
  9 12  1  0
 11 13  2  0
 11 18  1  0
 13 15  1  0
 14 17  1  0
 16 19  1  0
 17 19  1  0
 20 21  2  0
 20 22  1  0
 21 23  1  0
 22 25  2  0
 23 24  2  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604792

   N-(2,4-dimethoxyphenyl)-3-methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide

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: 385.45

Molecular Weight (Monoisotopic): 385.1096

AlogP: 2.98

#Rotatable Bonds: 4

Polar Surface Area: 82.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.41

CX Basic pKa: 0.24

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.75

Np Likeness Score: -1.98

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays