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

ID: ALA5270585

Max Phase: Preclinical

Molecular Formula: C23H17ClN4O

Molecular Weight: 400.87

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2N(c2ccc(Cl)nc2)C2c3[nH]c4ccccc4c3CCN12

Standard InChI:  InChI=1S/C23H17ClN4O/c24-20-10-9-14(13-25-20)28-19-8-4-2-6-17(19)23(29)27-12-11-16-15-5-1-3-7-18(15)26-21(16)22(27)28/h1-10,13,22,26H,11-12H2

Standard InChI Key:  WAZPQQRMFVMURA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    0.7709    0.3169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916    0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8549    2.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   -0.4703   -0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   -2.5391    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5270585

   ---

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: 400.87

Molecular Weight (Monoisotopic): 400.1091

AlogP: 5.07

#Rotatable Bonds: 1

Polar Surface Area: 52.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.06

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: -0.49

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