2-Morpholinoethyl-7-fluoro-5,12-dioxo-5,12-dihydroindolizino[2,3-g]quinoline-6-carboxylate

ID: ALA4170914

PubChem CID: 145951122

Max Phase: Preclinical

Molecular Formula: C22H18FN3O5

Molecular Weight: 423.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCN1CCOCC1)c1c(F)cccn21

Standard InChI:  InChI=1S/C22H18FN3O5/c23-14-4-2-6-26-18(14)16(22(29)31-12-9-25-7-10-30-11-8-25)15-19(26)21(28)17-13(20(15)27)3-1-5-24-17/h1-6H,7-12H2

Standard InChI Key:  SKSYWMDIVQGBJX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    6.8701   -2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0900   -1.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8991   -0.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4170914

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 423.40

Molecular Weight (Monoisotopic): 423.1230

AlogP: 1.74

#Rotatable Bonds: 4

Polar Surface Area: 90.21

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.55

CX LogP: 1.59

CX LogD: 1.59

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -1.07

References

1. Yu Q, Yang H, Zhu TW, Yu LM, Chen JW, Gu LQ, Huang ZS, An LK..  (2018)  Synthesis, cytotoxicity and structure-activity relationship of indolizinoquinolinedione derivatives as DNA topoisomerase IB catalytic inhibitors.,  152  [PMID:29705710] [10.1016/j.ejmech.2018.04.040]

Source

Source(1):

• Scientific Literature