1-hydroxy-3-nonyl-7-phenethyl-1H-purine-2,6(3H,7H)-dione

ID: ALA3616521

Chembl Id: CHEMBL3616521

PubChem CID: 122189515

Max Phase: Preclinical

Molecular Formula: C22H30N4O3

Molecular Weight: 398.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCn1c(=O)n(O)c(=O)c2c1ncn2CCc1ccccc1

Standard InChI:  InChI=1S/C22H30N4O3/c1-2-3-4-5-6-7-11-15-25-20-19(21(27)26(29)22(25)28)24(17-23-20)16-14-18-12-9-8-10-13-18/h8-10,12-13,17,29H,2-7,11,14-16H2,1H3

Standard InChI Key:  MAYFSZKATLHDLG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3616521

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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: 398.51

Molecular Weight (Monoisotopic): 398.2318

AlogP: 3.59

#Rotatable Bonds: 11

Polar Surface Area: 82.05

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.20

CX Basic pKa: ┄

CX LogP: 4.79

CX LogD: 2.81

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -0.69

References

1. Jadhav GP, Kaur I, Maryati M, Airhihen B, Fischer PM, Winkler GS..  (2015)  Discovery, synthesis and biochemical profiling of purine-2,6-dione derivatives as inhibitors of the human poly(A)-selective ribonuclease Caf1.,  25  (19): [PMID:26299350] [10.1016/j.bmcl.2015.07.095]

Source

Source(1):

• Scientific Literature