7-methyl-2,6-bis((4-(pyrrolidin-1-yl)but-2-yn-1-yl)thio)-7H-purine

ID: ALA5206595

Chembl Id: CHEMBL5206595

PubChem CID: 168296779

Max Phase: Preclinical

Molecular Formula: C22H28N6S2

Molecular Weight: 440.64

Names and Identifiers

Canonical SMILES:  Cn1cnc2nc(SCC#CCN3CCCC3)nc(SCC#CCN3CCCC3)c21

Standard InChI:  InChI=1S/C22H28N6S2/c1-26-18-23-20-19(26)21(29-16-8-6-14-27-10-2-3-11-27)25-22(24-20)30-17-9-7-15-28-12-4-5-13-28/h18H,2-5,10-17H2,1H3

Standard InChI Key:  NFVSFUZZASEUSR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5206595

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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: 440.64

Molecular Weight (Monoisotopic): 440.1817

AlogP: 2.75

#Rotatable Bonds: 6

Polar Surface Area: 50.08

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.33

CX LogP: 4.00

CX LogD: 2.56

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.30

Np Likeness Score: -1.04

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