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

ID: ALA5187581

Chembl Id: CHEMBL5187581

PubChem CID: 168280745

Max Phase: Preclinical

Molecular Formula: C22H32N6S2

Molecular Weight: 444.67

Names and Identifiers

Canonical SMILES:  CCN(CC)CC#CCSc1nc(SCC#CCN(CC)CC)c2c(ncn2C)n1

Standard InChI:  InChI=1S/C22H32N6S2/c1-6-27(7-2)14-10-12-16-29-21-19-20(23-18-26(19)5)24-22(25-21)30-17-13-11-15-28(8-3)9-4/h18H,6-9,14-17H2,1-5H3

Standard InChI Key:  BCIWGARMQPTKSI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5187581

   ---

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: 444.67

Molecular Weight (Monoisotopic): 444.2130

AlogP: 3.24

#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: 4.62

CX LogD: 1.72

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.24

Np Likeness Score: -1.01

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