sphecolines A

ID: ALA5267429

Max Phase: Preclinical

Molecular Formula: C13H12N2O2

Molecular Weight: 228.25

Names and Identifiers

Canonical SMILES:  C[C@H](O)c1nc(O)cc2c1[nH]c1ccccc12

Standard InChI:  InChI=1S/C13H12N2O2/c1-7(16)12-13-9(6-11(17)15-12)8-4-2-3-5-10(8)14-13/h2-7,14,16H,1H3,(H,15,17)/t7-/m0/s1

Standard InChI Key:  NMNFJSMUDNDVKE-ZETCQYMHSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -2.3620   -0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -0.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -1.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416   -0.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416   -0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504    0.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1408    0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -1.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -0.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541    0.3989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    0.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970    1.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -1.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620   -1.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -1.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  5  7  1  0
  7  8  2  0
  9  8  1  0
  4  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 13  1  0
 12 14  1  0
 10 15  1  0
 15 16  1  0
 15 17  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA5267429

   ---

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: 228.25

Molecular Weight (Monoisotopic): 228.0899

AlogP: 2.48

#Rotatable Bonds: 1

Polar Surface Area: 69.14

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.05

CX Basic pKa: 1.83

CX LogP: 2.05

CX LogD: 2.05

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.60

Np Likeness Score: 0.30

References

1. Luo B, Song X..  (2021)  A comprehensive overview of β-carbolines and its derivatives as anticancer agents.,  224  [PMID:34332400] [10.1016/j.ejmech.2021.113688]

Source

Source(1):

• Scientific Literature