3-(2-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)hydrazinecarbothioamido)benzoic acid

ID: ALA4286087

Chembl Id: CHEMBL4286087

PubChem CID: 145992870

Max Phase: Preclinical

Molecular Formula: C24H21N5O4S

Molecular Weight: 475.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(-n2c(NNC(=S)Nc3cccc(C(=O)O)c3)nc3ccccc3c2=O)cc1

Standard InChI:  InChI=1S/C24H21N5O4S/c1-2-33-18-12-10-17(11-13-18)29-21(30)19-8-3-4-9-20(19)26-23(29)27-28-24(34)25-16-7-5-6-15(14-16)22(31)32/h3-14H,2H2,1H3,(H,26,27)(H,31,32)(H2,25,28,34)

Standard InChI Key:  AZHBECHWJLAZSQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4286087

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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: 475.53

Molecular Weight (Monoisotopic): 475.1314

AlogP: 3.80

#Rotatable Bonds: 7

Polar Surface Area: 117.51

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.94

CX Basic pKa: 2.39

CX LogP: 4.37

CX LogD: 1.31

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -1.58

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