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

ID: ALA5286877

Max Phase: Preclinical

Molecular Formula: C23H18N4O

Molecular Weight: 366.42

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2N(c2cccnc2)C2c3[nH]c4ccccc4c3CCN12

Standard InChI:  InChI=1S/C23H18N4O/c28-23-18-8-2-4-10-20(18)27(15-6-5-12-24-14-15)22-21-17(11-13-26(22)23)16-7-1-3-9-19(16)25-21/h1-10,12,14,22,25H,11,13H2

Standard InChI Key:  XJLRHHNAIDHTRS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -1.8044    0.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144   -0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308    0.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -0.1263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    0.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6217    1.3811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    0.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -0.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8549    2.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0789   -0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708   -1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -2.1818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666   -2.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785   -1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703   -0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5286877

   ---

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: 366.42

Molecular Weight (Monoisotopic): 366.1481

AlogP: 4.41

#Rotatable Bonds: 1

Polar Surface Area: 52.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.28

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -0.38

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