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

ID: ALA5179466

Chembl Id: CHEMBL5179466

PubChem CID: 168271263

Max Phase: Preclinical

Molecular Formula: C15H19N5O2S

Molecular Weight: 333.42

Names and Identifiers

Canonical SMILES:  Cn1c(SCC#CCN2CCCC2)nc2c1c(=O)[nH]c(=O)n2C

Standard InChI:  InChI=1S/C15H19N5O2S/c1-18-11-12(19(2)14(22)17-13(11)21)16-15(18)23-10-6-5-9-20-7-3-4-8-20/h3-4,7-10H2,1-2H3,(H,17,21,22)

Standard InChI Key:  BAINRXVQLRZTKM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5179466

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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: 333.42

Molecular Weight (Monoisotopic): 333.1259

AlogP: 0.15

#Rotatable Bonds: 3

Polar Surface Area: 75.92

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.28

CX Basic pKa: 8.05

CX LogP: 1.10

CX LogD: 0.57

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.64

Np Likeness Score: -1.81

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