(1E,37,4E)-1-(4-((2-chlorobenzyl)oxy)phenyl)-5-(pyridin-2-yl)penta-1,4-dien-3-one-O-(8-methyIquinazolin-4-yl)oxime

ID: ALA4744039

PubChem CID: 162645283

Max Phase: Preclinical

Molecular Formula: C32H25ClN4O2

Molecular Weight: 533.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc2ncnc(O/N=C(/C=C/c3ccc(OCc4ccccc4Cl)cc3)\C=C\c3ccccn3)c12

Standard InChI:  InChI=1S/C32H25ClN4O2/c1-23-7-6-11-30-31(23)32(36-22-35-30)39-37-27(17-16-26-9-4-5-20-34-26)15-12-24-13-18-28(19-14-24)38-21-25-8-2-3-10-29(25)33/h2-20,22H,21H2,1H3/b15-12+,17-16+,37-27-

Standard InChI Key:  UUFJGXSPRFIQRE-VPQGURCKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4744039

   ---

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: 533.03

Molecular Weight (Monoisotopic): 532.1666

AlogP: 7.73

#Rotatable Bonds: 9

Polar Surface Area: 69.49

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.59

CX LogP: 8.62

CX LogD: 8.62

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.14

Np Likeness Score: -0.90

References

1. Su S,Chen M,Li Q,Wang Y,Chen S,Sun N,Xie C,Huai Z,Huang Y,Xue W.  (2021)  Novel penta-1,4-diene-3-one derivatives containing quinazoline and oxime ether fragments: Design, synthesis and bioactivity.,  32  [PMID:33444848] [10.1016/j.bmc.2021.115999]

Source

Source(1):

• Scientific Literature