methyl 9-oxo-9H-furo[2,3-b]pyrido[4,3,2-mn]acridine-11-carboxylate

ID: ALA5272786

Max Phase: Preclinical

Molecular Formula: C19H10N2O4

Molecular Weight: 330.30

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc2c(o1)-c1nccc3c1c(nc1ccccc13)C2=O

Standard InChI:  InChI=1S/C19H10N2O4/c1-24-19(23)13-8-11-17(22)15-14-10(6-7-20-16(14)18(11)25-13)9-4-2-3-5-12(9)21-15/h2-8H,1H3

Standard InChI Key:  GLQGTGZBHNQVDM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    1.9655    0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801    0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6794   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6614   -0.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5491   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519   -1.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3837   -0.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3837    0.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5272786

   ---

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: 330.30

Molecular Weight (Monoisotopic): 330.0641

AlogP: 3.37

#Rotatable Bonds: 1

Polar Surface Area: 82.29

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.71

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.35

Np Likeness Score: 0.48

References

1. Mishra SK, Tripathi G, Kishore N, Singh RK, Singh A, Tiwari VK..  (2017)  Drug development against tuberculosis: Impact of alkaloids.,  137  [PMID:28628823] [10.1016/j.ejmech.2017.06.005]

Source

Source(1):

• Scientific Literature