(Z)-3-(4-ethoxyphenyl)-2-(2-(2-oxoindolin-3-ylidene)hydrazinyl)quinazolin-4(3H)-one

ID: ALA4291306

Chembl Id: CHEMBL4291306

PubChem CID: 145988494

Max Phase: Preclinical

Molecular Formula: C24H19N5O3

Molecular Weight: 425.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(-n2c(N/N=C3\C(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1

Standard InChI:  InChI=1S/C24H19N5O3/c1-2-32-16-13-11-15(12-14-16)29-23(31)18-8-4-6-10-20(18)26-24(29)28-27-21-17-7-3-5-9-19(17)25-22(21)30/h3-14H,2H2,1H3,(H,26,28)(H,25,27,30)

Standard InChI Key:  JXDORVZJUKKONH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4291306

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 425.45

Molecular Weight (Monoisotopic): 425.1488

AlogP: 3.55

#Rotatable Bonds: 5

Polar Surface Area: 97.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.93

CX Basic pKa: 2.57

CX LogP: 4.05

CX LogD: 4.05

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -1.18

References

1. Kumari S, Chowdhury J, Sikka M, Verma P, Jha P, Mishra AK, Saluja D, Chopra M..  (2017)  Identification of potent cholecystokinin-B receptor antagonists: synthesis, molecular modeling and anti-cancer activity against pancreatic cancer cells.,  8  (7): [PMID:30108868] [10.1039/C7MD00171A]

Source

Source(1):

• Scientific Literature