4,4'-(((2-chloro-7-methyl-7H-purine-6,8-diyl)bis(sulfanediyl))bis(but-2-yne-4,1-diyl))dimorpholine

ID: ALA5195587

Chembl Id: CHEMBL5195587

PubChem CID: 168287628

Max Phase: Preclinical

Molecular Formula: C22H27ClN6O2S2

Molecular Weight: 507.09

Names and Identifiers

Canonical SMILES:  Cn1c(SCC#CCN2CCOCC2)nc2nc(Cl)nc(SCC#CCN3CCOCC3)c21

Standard InChI:  InChI=1S/C22H27ClN6O2S2/c1-27-18-19(25-22(27)33-17-5-3-7-29-10-14-31-15-11-29)24-21(23)26-20(18)32-16-4-2-6-28-8-12-30-13-9-28/h6-17H2,1H3

Standard InChI Key:  LWSQSXUAXZUBCT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5195587

   ---

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: 507.09

Molecular Weight (Monoisotopic): 506.1325

AlogP: 1.87

#Rotatable Bonds: 6

Polar Surface Area: 68.54

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.05

CX LogP: 3.67

CX LogD: 3.65

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.25

Np Likeness Score: -1.22

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