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

ID: ALA3734822

Chembl Id: CHEMBL3734822

PubChem CID: 127037302

Max Phase: Preclinical

Molecular Formula: C11H10N4S2

Molecular Weight: 262.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ncnc2[nH]cc(Sc3cccs3)c12

Standard InChI:  InChI=1S/C11H10N4S2/c1-12-10-9-7(17-8-3-2-4-16-8)5-13-11(9)15-6-14-10/h2-6H,1H3,(H2,12,13,14,15)

Standard InChI Key:  KGIRQRMRGJESOO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3734822

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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: 262.36

Molecular Weight (Monoisotopic): 262.0347

AlogP: 3.21

#Rotatable Bonds: 3

Polar Surface Area: 53.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.22

CX Basic pKa: 6.14

CX LogP: 2.72

CX LogD: 2.70

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.76

Np Likeness Score: -1.14

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