N-(7-methyl-2,5-dioxo-2H,5H-pyrano[3,2-c]chromen-3-yl)benzamide

ID: ALA5282985

Max Phase: Preclinical

Molecular Formula: C15H12O4

Molecular Weight: 256.26

Names and Identifiers

Canonical SMILES:  CCc1c(C)c(=O)oc2c1c(=O)oc1ccccc12

Standard InChI:  InChI=1S/C15H12O4/c1-3-9-8(2)14(16)19-13-10-6-4-5-7-11(10)18-15(17)12(9)13/h4-7H,3H2,1-2H3

Standard InChI Key:  TZCJOSOVDGDOQX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -1.3838    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983   -0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838   -1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -1.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594   -0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739    1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449    1.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    2.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885    0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4739   -1.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  8  9  1  0
  9 10  2  0
  6 10  1  0
 11 12  2  0
 12 13  1  0
  9 11  1  0
 13 14  1  0
 10 14  1  0
 13 15  2  0
 12 16  1  0
 11 17  1  0
 17 18  1  0
  7  8  1  0
  5  7  1  0
  8 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5282985

   ---

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: 256.26

Molecular Weight (Monoisotopic): 256.0736

AlogP: 2.77

#Rotatable Bonds: 1

Polar Surface Area: 60.42

Molecular Species: ┄

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.50

Np Likeness Score: 0.30

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