2-tert-butoxy-2-(3-(chroman-6-yl)-1-(3-methoxyphenyl)isoquinolin-4-yl)acetic acid

ID: ALA4572060

PubChem CID: 145999930

Max Phase: Preclinical

Molecular Formula: C31H31NO5

Molecular Weight: 497.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2nc(-c3ccc4c(c3)CCCO4)c(C(OC(C)(C)C)C(=O)O)c3ccccc23)c1

Standard InChI:  InChI=1S/C31H31NO5/c1-31(2,3)37-29(30(33)34)26-23-12-5-6-13-24(23)27(20-9-7-11-22(18-20)35-4)32-28(26)21-14-15-25-19(17-21)10-8-16-36-25/h5-7,9,11-15,17-18,29H,8,10,16H2,1-4H3,(H,33,34)

Standard InChI Key:  DZOXMBDLYPHUKG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   14.0424   -5.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4573   -4.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8634   -2.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7279   -0.9472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0173   -0.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3127   -0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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  3 11  1  0
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 12 18  2  0
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  2 20  1  0
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  4 26  1  0
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 32 33  1  0
 33 34  1  0
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 24 36  1  0
 36 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4572060

   ---

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: 497.59

Molecular Weight (Monoisotopic): 497.2202

AlogP: 6.84

#Rotatable Bonds: 6

Polar Surface Area: 77.88

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.44

CX Basic pKa: 4.15

CX LogP: 5.99

CX LogD: 3.35

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -0.35

References

1. Wilson TA, Koneru PC, Rebensburg SV, Lindenberger JJ, Kobe MJ, Cockroft NT, Adu-Ampratwum D, Larue RC, Kvaratskhelia M, Fuchs JR..  (2019)  An Isoquinoline Scaffold as a Novel Class of Allosteric HIV-1 Integrase Inhibitors.,  10  (2): [PMID:30783506] [10.1021/acsmedchemlett.8b00633]

Source

Source(1):

• Scientific Literature