benzyl 4-(8-methyl-4-oxo-3,4-dihydroquinazolin-2-yl)benzylcarbamate

ID: ALA3098935

Chembl Id: CHEMBL3098935

PubChem CID: 136215774

Max Phase: Preclinical

Molecular Formula: C24H21N3O3

Molecular Weight: 399.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc2c(=O)[nH]c(-c3ccc(CNC(=O)OCc4ccccc4)cc3)nc12

Standard InChI:  InChI=1S/C24H21N3O3/c1-16-6-5-9-20-21(16)26-22(27-23(20)28)19-12-10-17(11-13-19)14-25-24(29)30-15-18-7-3-2-4-8-18/h2-13H,14-15H2,1H3,(H,25,29)(H,26,27,28)

Standard InChI Key:  ATLOZOFUVNDOGJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3098935

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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: 399.45

Molecular Weight (Monoisotopic): 399.1583

AlogP: 4.32

#Rotatable Bonds: 5

Polar Surface Area: 84.08

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.97

CX Basic pKa: 4.86

CX LogP: 4.43

CX LogD: 4.35

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -0.96

References

1. Nathubhai A, Wood PJ, Lloyd MD, Thompson AS, Threadgill MD..  (2013)  Design and Discovery of 2-Arylquinazolin-4-ones as Potent and Selective Inhibitors of Tankyrases.,  4  (12): [PMID:24900625] [10.1021/ml400260b]

2. Nathubhai A, Haikarainen T, Hayward PC, Muñoz-Descalzo S, Thompson AS, Lloyd MD, Lehtiö L, Threadgill MD..  (2016)  Structure-activity relationships of 2-arylquinazolin-4-ones as highly selective and potent inhibitors of the tankyrases.,  118  [PMID:27163581] [10.1016/j.ejmech.2016.04.041]

Source

Source(1):

• Scientific Literature