SID24403387

ID: ALA1604357

Cas Number: 932513-68-3

PubChem CID: 16024962

Max Phase: Preclinical

Molecular Formula: C17H12N4O3S

Molecular Weight: 352.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(Nc2nn3c(=O)c4cc5c(cc4nc3s2)OCO5)c1

Standard InChI:  InChI=1S/C17H12N4O3S/c1-9-3-2-4-10(5-9)18-16-20-21-15(22)11-6-13-14(24-8-23-13)7-12(11)19-17(21)25-16/h2-7H,8H2,1H3,(H,18,20)

Standard InChI Key:  WCVGZALCFVHUDZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -3.3462    5.0663    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7733    6.4012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7733    5.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453    7.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308    6.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453    4.9088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462    6.4012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362    5.7338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597    6.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453    6.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9887    6.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9887    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2742    6.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612    5.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2742    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2582    5.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    5.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    5.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362    4.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    4.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    3.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    3.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    4.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 16  1  0
  2 13  1  0
  2 18  1  0
  3 14  1  0
  3 18  1  0
  4 12  2  0
  5  7  1  0
  5 11  1  0
  5 12  1  0
  6 10  1  0
  6 11  2  0
  7 16  2  0
  8 16  1  0
  8 19  1  0
  9 10  2  0
  9 12  1  0
  9 15  1  0
 10 17  1  0
 13 14  1  0
 13 15  2  0
 14 17  2  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 22 25  1  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604357

   2-(m-tolylamino)-10H-[1,3]dioxolo[4,5-g][1,3,4]thiadiazolo[2,3-b]quinazolin-10-one

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: 352.38

Molecular Weight (Monoisotopic): 352.0630

AlogP: 3.08

#Rotatable Bonds: 2

Polar Surface Area: 77.75

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.10

CX LogD: 4.10

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.60

Np Likeness Score: -1.79

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays