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

ID: ALA5279850

Max Phase: Preclinical

Molecular Formula: C24H20N4O

Molecular Weight: 380.45

Names and Identifiers

Canonical SMILES:  Cc1ccc(N2c3ccccc3C(=O)N3CCc4c([nH]c5ccccc45)C32)cn1

Standard InChI:  InChI=1S/C24H20N4O/c1-15-10-11-16(14-25-15)28-21-9-5-3-7-19(21)24(29)27-13-12-18-17-6-2-4-8-20(17)26-22(18)23(27)28/h2-11,14,23,26H,12-13H2,1H3

Standard InChI Key:  XOPHFVAQBBQINB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -1.0196    1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2860    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    0.3169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550    2.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0789   -0.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708   -1.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -1.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666   -1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784   -1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703   -0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -2.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5279850

   ---

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: 380.45

Molecular Weight (Monoisotopic): 380.1637

AlogP: 4.72

#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: 5.77

CX LogP: 3.79

CX LogD: 3.78

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -0.44

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