N-(4-bromophenyl)-2-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)hydrazinecarbothioamide

ID: ALA4279660

Chembl Id: CHEMBL4279660

PubChem CID: 145979415

Max Phase: Preclinical

Molecular Formula: C23H20BrN5O2S

Molecular Weight: 510.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(-n2c(NNC(=S)Nc3ccc(Br)cc3)nc3ccccc3c2=O)cc1

Standard InChI:  InChI=1S/C23H20BrN5O2S/c1-2-31-18-13-11-17(12-14-18)29-21(30)19-5-3-4-6-20(19)26-22(29)27-28-23(32)25-16-9-7-15(24)8-10-16/h3-14H,2H2,1H3,(H,26,27)(H2,25,28,32)

Standard InChI Key:  VQKIIGRHDRSPCE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4279660

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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: 510.42

Molecular Weight (Monoisotopic): 509.0521

AlogP: 4.86

#Rotatable Bonds: 6

Polar Surface Area: 80.21

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.07

CX Basic pKa: 2.67

CX LogP: 5.62

CX LogD: 5.62

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.25

Np Likeness Score: -1.74

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