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

ID: ALA4289939

Chembl Id: CHEMBL4289939

PubChem CID: 145987307

Max Phase: Preclinical

Molecular Formula: C22H17N5O3S

Molecular Weight: 431.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(NC(=S)NNc2nc3ccccc3c(=O)n2-c2ccccc2)c1

Standard InChI:  InChI=1S/C22H17N5O3S/c28-19-17-11-4-5-12-18(17)24-21(27(19)16-9-2-1-3-10-16)25-26-22(31)23-15-8-6-7-14(13-15)20(29)30/h1-13H,(H,24,25)(H,29,30)(H2,23,26,31)

Standard InChI Key:  LGMNRQXZUGFDEY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4289939

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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: 431.48

Molecular Weight (Monoisotopic): 431.1052

AlogP: 3.40

#Rotatable Bonds: 5

Polar Surface Area: 108.28

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.95

CX Basic pKa: 2.64

CX LogP: 4.10

CX LogD: 1.11

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.28

Np Likeness Score: -1.51

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