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

ID: ALA5191949

Chembl Id: CHEMBL5191949

PubChem CID: 168285734

Max Phase: Preclinical

Molecular Formula: C24H31ClN6S2

Molecular Weight: 503.14

Names and Identifiers

Canonical SMILES:  Cn1c(SCC#CCN2CCCCC2)nc2nc(Cl)nc(SCC#CCN3CCCCC3)c21

Standard InChI:  InChI=1S/C24H31ClN6S2/c1-29-20-21(27-24(29)33-19-11-9-17-31-14-6-3-7-15-31)26-23(25)28-22(20)32-18-10-8-16-30-12-4-2-5-13-30/h2-7,12-19H2,1H3

Standard InChI Key:  MXPPYKOBMXPWAV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5191949

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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: 503.14

Molecular Weight (Monoisotopic): 502.1740

AlogP: 4.18

#Rotatable Bonds: 6

Polar Surface Area: 50.08

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.24

CX LogP: 5.81

CX LogD: 4.51

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.25

Np Likeness Score: -1.08

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