(3Z)-1H-Indole-2,3-dione-3-{[3-(4-methylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]hydrazone}

ID: ALA4283467

Chembl Id: CHEMBL4283467

PubChem CID: 135494573

Max Phase: Preclinical

Molecular Formula: C23H17N5O2

Molecular Weight: 395.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2c(N/N=C3\C(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1

Standard InChI:  InChI=1S/C23H17N5O2/c1-14-10-12-15(13-11-14)28-22(30)17-7-3-5-9-19(17)25-23(28)27-26-20-16-6-2-4-8-18(16)24-21(20)29/h2-13H,1H3,(H,25,27)(H,24,26,29)

Standard InChI Key:  XLIHYPJCDHDNFW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4283467

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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: 395.42

Molecular Weight (Monoisotopic): 395.1382

AlogP: 3.46

#Rotatable Bonds: 3

Polar Surface Area: 88.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.93

CX Basic pKa: 2.76

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -1.14

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