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

ID: ALA3735169

Chembl Id: CHEMBL3735169

PubChem CID: 127037300

Max Phase: Preclinical

Molecular Formula: C11H9N3S2

Molecular Weight: 247.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ncnc2[nH]cc(Sc3cccs3)c12

Standard InChI:  InChI=1S/C11H9N3S2/c1-7-10-8(16-9-3-2-4-15-9)5-12-11(10)14-6-13-7/h2-6H,1H3,(H,12,13,14)

Standard InChI Key:  VDTPZCQFJRUDQP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3735169

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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: 247.35

Molecular Weight (Monoisotopic): 247.0238

AlogP: 3.48

#Rotatable Bonds: 2

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.91

CX Basic pKa: 5.32

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.75

Np Likeness Score: -1.20

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