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

ID: ALA5283736

Max Phase: Preclinical

Molecular Formula: C25H21N3O2

Molecular Weight: 395.46

Names and Identifiers

Canonical SMILES:  COc1ccc(N2c3ccccc3C(=O)N3CCc4c([nH]c5ccccc45)C32)cc1

Standard InChI:  InChI=1S/C25H21N3O2/c1-30-17-12-10-16(11-13-17)28-22-9-5-3-7-20(22)25(29)27-15-14-19-18-6-2-4-8-21(18)26-23(19)24(27)28/h2-13,24,26H,14-15H2,1H3

Standard InChI Key:  NVDIUNUSIMNYJD-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5283736

   ---

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: 395.46

Molecular Weight (Monoisotopic): 395.1634

AlogP: 5.03

#Rotatable Bonds: 2

Polar Surface Area: 48.57

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: ┄

CX LogP: 4.71

CX LogD: 4.71

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -0.17

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