ID: ALA5285918

Max Phase: Preclinical

Molecular Formula: C14H10N4O2S2

Molecular Weight: 330.39

Names and Identifiers

Canonical SMILES:  CCSc1nn2c(=N)c3c(=O)oc4ccccc4c3nc2s1

Standard InChI:  InChI=1S/C14H10N4O2S2/c1-2-21-14-17-18-11(15)9-10(16-13(18)22-14)7-5-3-4-6-8(7)20-12(9)19/h3-6,15H,2H2,1H3

Standard InChI Key:  GPIAELGJRSOOGO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -2.1425   -1.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -1.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261   -2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -2.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -2.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -2.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -0.4916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -0.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987    0.7424    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002    0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    0.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128    1.5379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002    2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -1.7295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  2  0
  9  8  1  0
 10  9  1  0
  4 10  1  0
  9 11  2  0
  7 12  1  0
 13 12  2  0
 14 13  1  0
 15 14  1  0
  8 15  1  0
 13 16  1  0
 16 17  1  0
 18 17  2  0
 14 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 15 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5285918

   ---

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: 330.39

Molecular Weight (Monoisotopic): 330.0245

AlogP: 2.64

#Rotatable Bonds: 2

Polar Surface Area: 84.25

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.94

CX LogD: 2.94

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.35

Np Likeness Score: -1.38

References

1. Salehian F, Nadri H, Jalili-Baleh L, Youseftabar-Miri L, Abbas Bukhari SN, Foroumadi A, Tüylü Küçükkilinç T, Sharifzadeh M, Khoobi M..  (2021)  A review: Biologically active 3,4-heterocycle-fused coumarins.,  212  [PMID:33276991] [10.1016/j.ejmech.2020.113034]

Source

Source(1):

• Scientific Literature