4-((7-Cyclopropyl-2,4-dioxo-3-phenethyl-3,4-dihydroquinazolin-1(2H)-yl)methyl)-N-hydroxybenzamide

ID: ALA4474286

PubChem CID: 150312795

Max Phase: Preclinical

Molecular Formula: C27H25N3O4

Molecular Weight: 455.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccc(C4CC4)cc32)cc1

Standard InChI:  InChI=1S/C27H25N3O4/c31-25(28-34)21-8-6-19(7-9-21)17-30-24-16-22(20-10-11-20)12-13-23(24)26(32)29(27(30)33)15-14-18-4-2-1-3-5-18/h1-9,12-13,16,20,34H,10-11,14-15,17H2,(H,28,31)

Standard InChI Key:  GLZCWMXIUBFQEM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4474286

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 455.51

Molecular Weight (Monoisotopic): 455.1845

AlogP: 3.45

#Rotatable Bonds: 7

Polar Surface Area: 93.33

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.05

CX Basic pKa: ┄

CX LogP: 4.20

CX LogD: 4.19

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -0.86

References

1. Yu CW, Hung PY, Yang HT, Ho YH, Lai HY, Cheng YS, Chern JW..  (2019)  Quinazolin-2,4-dione-Based Hydroxamic Acids as Selective Histone Deacetylase-6 Inhibitors for Treatment of Non-Small Cell Lung Cancer.,  62  (2): [PMID:30525585] [10.1021/acs.jmedchem.8b01590]

Source

Source(1):

• Scientific Literature