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

ID: ALA5273886

Chembl Id: CHEMBL5273886

Max Phase: Preclinical

Molecular Formula: C25H21N3O

Molecular Weight: 379.46

Names and Identifiers

Canonical SMILES:  Cc1ccc(N2c3ccccc3C(=O)N3CCc4c([nH]c5ccccc45)C32)cc1

Standard InChI:  InChI=1S/C25H21N3O/c1-16-10-12-17(13-11-16)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:  AQPUUHKHVXAWSU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273886

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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: 379.46

Molecular Weight (Monoisotopic): 379.1685

AlogP: 5.33

#Rotatable Bonds: 1

Polar Surface Area: 39.34

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.39

CX LogD: 5.39

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -0.26

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