Ethyl 5,12-dioxo-8-(3-(piperidin-1-yl)propanamido)-5,12-dihydroindolizino[2,3-g]quinoline-6-carboxylate

ID: ALA4176694

PubChem CID: 145975728

Max Phase: Preclinical

Molecular Formula: C26H26N4O5

Molecular Weight: 474.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c2c(n3ccc(NC(=O)CCN4CCCCC4)cc13)C(=O)c1ncccc1C2=O

Standard InChI:  InChI=1S/C26H26N4O5/c1-2-35-26(34)20-18-15-16(28-19(31)9-13-29-11-4-3-5-12-29)8-14-30(18)23-21(20)24(32)17-7-6-10-27-22(17)25(23)33/h6-8,10,14-15H,2-5,9,11-13H2,1H3,(H,28,31)

Standard InChI Key:  AQCAQHYSCCJKTM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   12.6639   -8.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7433  -10.2394    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:

   

   ALA4176694

   ---

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: 474.52

Molecular Weight (Monoisotopic): 474.1903

AlogP: 3.10

#Rotatable Bonds: 6

Polar Surface Area: 110.08

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.81

CX Basic pKa: 9.18

CX LogP: 2.22

CX LogD: 0.44

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -0.98

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