8-((4-(diethylamino)but-2-yn-1-yl)thio)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione

ID: ALA5193650

Chembl Id: CHEMBL5193650

PubChem CID: 168287032

Max Phase: Preclinical

Molecular Formula: C15H21N5O2S

Molecular Weight: 335.43

Names and Identifiers

Canonical SMILES:  CCN(CC)CC#CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C

Standard InChI:  InChI=1S/C15H21N5O2S/c1-5-20(6-2)9-7-8-10-23-15-16-12-11(18(15)3)13(21)17-14(22)19(12)4/h5-6,9-10H2,1-4H3,(H,17,21,22)

Standard InChI Key:  GYEBPTUFTBFLFI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5193650

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 335.43

Molecular Weight (Monoisotopic): 335.1416

AlogP: 0.40

#Rotatable Bonds: 5

Polar Surface Area: 75.92

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.39

CX Basic pKa: 8.70

CX LogP: 1.23

CX LogD: 0.19

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -1.77

References

1. Łowicki D, Przybylski P..  (2022)  Tandem construction of biological relevant aliphatic 5-membered N-heterocycles.,  235  [PMID:35344904] [10.1016/j.ejmech.2022.114303]

Source

Source(1):

• Scientific Literature