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

ID: ALA5200730

Chembl Id: CHEMBL5200730

PubChem CID: 168291535

Max Phase: Preclinical

Molecular Formula: C24H32N6S2

Molecular Weight: 468.70

Names and Identifiers

Canonical SMILES:  Cn1cnc2nc(SCC#CCN3CCCCC3)nc(SCC#CCN3CCCCC3)c21

Standard InChI:  InChI=1S/C24H32N6S2/c1-28-20-25-22-21(28)23(31-18-10-8-16-29-12-4-2-5-13-29)27-24(26-22)32-19-11-9-17-30-14-6-3-7-15-30/h20H,2-7,12-19H2,1H3

Standard InChI Key:  DEQPDBNBGFREKB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5200730

   ---

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: 468.70

Molecular Weight (Monoisotopic): 468.2130

AlogP: 3.53

#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: 8.20

CX LogP: 4.89

CX LogD: 3.65

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: -0.98

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