14-(quinoxalin-6-yl)-7,8,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(13H)-one

ID: ALA5281324

Max Phase: Preclinical

Molecular Formula: C26H19N5O

Molecular Weight: 417.47

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2N(c2ccc3nccnc3c2)C2c3[nH]c4ccccc4c3CCN12

Standard InChI:  InChI=1S/C26H19N5O/c32-26-19-6-2-4-8-23(19)31(16-9-10-21-22(15-16)28-13-12-27-21)25-24-18(11-14-30(25)26)17-5-1-3-7-20(17)29-24/h1-10,12-13,15,25,29H,11,14H2

Standard InChI Key:  OUQVSVUXTWMTOC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 26 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5281324

   ---

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: 417.47

Molecular Weight (Monoisotopic): 417.1590

AlogP: 4.96

#Rotatable Bonds: 1

Polar Surface Area: 65.12

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.76

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -0.41

References

1. Hao X, Deng J, Zhang H, Liang Z, Lei F, Wang Y, Yang X, Wang Z..  (2021)  Design, synthesis and bioactivity evaluation of novel N-phenyl-substituted evodiamine derivatives as potent anti-tumor agents.,  55  [PMID:34990980] [10.1016/j.bmc.2021.116595]

Source

Source(1):

• Scientific Literature