4-chloro-3-methyl-4-(4-(phenylethynyl)phenyl)isochroman-1-one

ID: ALA4513798

PubChem CID: 102233893

Max Phase: Preclinical

Molecular Formula: C24H17ClO2

Molecular Weight: 372.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1OC(=O)c2ccccc2C1(Cl)c1ccc(C#Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C24H17ClO2/c1-17-24(25,22-10-6-5-9-21(22)23(26)27-17)20-15-13-19(14-16-20)12-11-18-7-3-2-4-8-18/h2-10,13-17H,1H3

Standard InChI Key:  RVOYQALCIFEEFN-UHFFFAOYSA-N

Molfile:  

 
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   17.4432  -21.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1513  -21.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2750  -21.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5609  -22.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5660  -19.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2688  -19.7323    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.9849  -20.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5618  -15.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2692  -14.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2685  -14.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5597  -13.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8502  -14.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8544  -14.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4513798

   4-Chloro-3-methyl-4-[4-(2-phenylethynyl)phenyl]isochroman-1-one

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: 372.85

Molecular Weight (Monoisotopic): 372.0917

AlogP: 5.13

#Rotatable Bonds: 1

Polar Surface Area: 26.30

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.30

CX LogD: 6.30

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.34

Np Likeness Score: 0.09

References

1. Huang YM, Alharbi NS, Sun B, Shantharam CS, Rakesh KP, Qin HL..  (2019)  Synthetic routes and structure-activity relationships (SAR) of anti-HIV agents: A key review.,  181  [PMID:31401538] [10.1016/j.ejmech.2019.111566]

Source

Source(1):

• Scientific Literature