2-Hydroxy-6-phenylisoquinoline-1,3(2H,4H)-dione

ID: ALA4170599

Chembl Id: CHEMBL4170599

PubChem CID: 134815769

Max Phase: Preclinical

Molecular Formula: C15H11NO3

Molecular Weight: 253.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1Cc2cc(-c3ccccc3)ccc2C(=O)N1O

Standard InChI:  InChI=1S/C15H11NO3/c17-14-9-12-8-11(10-4-2-1-3-5-10)6-7-13(12)15(18)16(14)19/h1-8,19H,9H2

Standard InChI Key:  MVZGKFIARDZTBZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4170599

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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: 253.26

Molecular Weight (Monoisotopic): 253.0739

AlogP: 2.27

#Rotatable Bonds: 1

Polar Surface Area: 57.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.32

CX Basic pKa: ┄

CX LogP: 2.32

CX LogD: 1.98

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.63

Np Likeness Score: -0.06

References

1. Kankanala J, Kirby KA, Huber AD, Casey MC, Wilson DJ, Sarafianos SG, Wang Z..  (2017)  Design, synthesis and biological evaluations of N-Hydroxy thienopyrimidine-2,4-diones as inhibitors of HIV reverse transcriptase-associated RNase H.,  141  [PMID:29031062] [10.1016/j.ejmech.2017.09.054]

Source

Source(1):

• Scientific Literature