4,4'-((2-chloro-7-methyl-7H-purine-6,8-diyl)bis(sulfanediyl))bis(N,N-diethylbut-2-yn-1-amine)

ID: ALA5201334

Chembl Id: CHEMBL5201334

PubChem CID: 168290313

Max Phase: Preclinical

Molecular Formula: C22H31ClN6S2

Molecular Weight: 479.12

Names and Identifiers

Canonical SMILES:  CCN(CC)CC#CCSc1nc(Cl)nc2nc(SCC#CCN(CC)CC)n(C)c12

Standard InChI:  InChI=1S/C22H31ClN6S2/c1-6-28(7-2)14-10-12-16-30-20-18-19(24-21(23)26-20)25-22(27(18)5)31-17-13-11-15-29(8-3)9-4/h6-9,14-17H2,1-5H3

Standard InChI Key:  MTMOVTQMRJNNAJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5201334

   ---

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: 479.12

Molecular Weight (Monoisotopic): 478.1740

AlogP: 3.89

#Rotatable Bonds: 10

Polar Surface Area: 50.08

Molecular Species: BASE

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.14

CX LogP: 5.53

CX LogD: 2.63

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.22

Np Likeness Score: -1.11

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