4-Methoxy-5-[(thiophen-2-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidine

ID: ALA3735484

Chembl Id: CHEMBL3735484

PubChem CID: 127036482

Max Phase: Preclinical

Molecular Formula: C11H9N3OS2

Molecular Weight: 263.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ncnc2[nH]cc(Sc3cccs3)c12

Standard InChI:  InChI=1S/C11H9N3OS2/c1-15-11-9-7(17-8-3-2-4-16-8)5-12-10(9)13-6-14-11/h2-6H,1H3,(H,12,13,14)

Standard InChI Key:  IZGVDZOPTJCWMC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3735484

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 263.35

Molecular Weight (Monoisotopic): 263.0187

AlogP: 3.18

#Rotatable Bonds: 3

Polar Surface Area: 50.80

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.51

CX Basic pKa: 4.89

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.79

Np Likeness Score: -1.24

References

1. Klecka M, Slavetinska LP, Tloustova E, Dzubak P, Hajduch M, Hocek M.  (2015)  Synthesis and cytostatic activity of 7-arylsulfanyl-7-deazapurine bases and ribonucleosides,  6  (4): [10.1039/C4MD00492B]

Source

Source(1):

• Scientific Literature