2-chloro-7-methyl-6,8-bis((4-(pyrrolidin-1-yl)but-2-yn-1-yl)thio)-7H-purine

ID: ALA5186709

Chembl Id: CHEMBL5186709

PubChem CID: 168281069

Max Phase: Preclinical

Molecular Formula: C22H27ClN6S2

Molecular Weight: 475.09

Names and Identifiers

Canonical SMILES:  Cn1c(SCC#CCN2CCCC2)nc2nc(Cl)nc(SCC#CCN3CCCC3)c21

Standard InChI:  InChI=1S/C22H27ClN6S2/c1-27-18-19(25-22(27)31-17-9-7-15-29-12-4-5-13-29)24-21(23)26-20(18)30-16-8-6-14-28-10-2-3-11-28/h2-5,10-17H2,1H3

Standard InChI Key:  BSKVFTBDZOGPMX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5186709

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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: 475.09

Molecular Weight (Monoisotopic): 474.1427

AlogP: 3.40

#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: 8.37

CX LogP: 4.92

CX LogD: 3.42

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.28

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