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

ID: ALA4279998

Chembl Id: CHEMBL4279998

PubChem CID: 145982146

Max Phase: Preclinical

Molecular Formula: C22H14ClN5O2

Molecular Weight: 415.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1Nc2ccccc2/C1=N/Nc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1

Standard InChI:  InChI=1S/C22H14ClN5O2/c23-13-6-5-7-14(12-13)28-21(30)16-9-2-4-11-18(16)25-22(28)27-26-19-15-8-1-3-10-17(15)24-20(19)29/h1-12H,(H,25,27)(H,24,26,29)

Standard InChI Key:  FMSFDQOAINSAON-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4279998

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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: 415.84

Molecular Weight (Monoisotopic): 415.0836

AlogP: 3.81

#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: 2.49

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: -1.35

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