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

ID: ALA5283744

Max Phase: Preclinical

Molecular Formula: C19H10N2O3S

Molecular Weight: 346.37

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc2c(s1)-c1nccc3c1c(nc1ccccc13)C2=O

Standard InChI:  InChI=1S/C19H10N2O3S/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:  GTQVVTXGQQQEHL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -0.4730   -0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2385    1.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570    1.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834    0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   -0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9528   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421   -1.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575    0.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -0.4665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9871   -0.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    0.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5283744

   ---

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: 346.37

Molecular Weight (Monoisotopic): 346.0412

AlogP: 3.84

#Rotatable Bonds: 1

Polar Surface Area: 69.15

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.53

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.34

Np Likeness Score: -0.06

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