4,4'-(((7-methyl-7H-purine-2,6-diyl)bis(sulfanediyl))bis(but-2-yne-4,1-diyl))dimorpholine

ID: ALA5171283

Chembl Id: CHEMBL5171283

PubChem CID: 168269166

Max Phase: Preclinical

Molecular Formula: C22H28N6O2S2

Molecular Weight: 472.64

Names and Identifiers

Canonical SMILES:  Cn1cnc2nc(SCC#CCN3CCOCC3)nc(SCC#CCN3CCOCC3)c21

Standard InChI:  InChI=1S/C22H28N6O2S2/c1-26-18-23-20-19(26)21(31-16-4-2-6-27-8-12-29-13-9-27)25-22(24-20)32-17-5-3-7-28-10-14-30-15-11-28/h18H,6-17H2,1H3

Standard InChI Key:  BAPDCGSZLIVIHI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5171283

   ---

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: 472.64

Molecular Weight (Monoisotopic): 472.1715

AlogP: 1.22

#Rotatable Bonds: 6

Polar Surface Area: 68.54

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.01

CX LogP: 2.75

CX LogD: 2.74

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.27

Np Likeness Score: -1.13

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