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

ID: ALA3736213

Chembl Id: CHEMBL3736213

PubChem CID: 127034648

Max Phase: Preclinical

Molecular Formula: C14H9N3S3

Molecular Weight: 315.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1csc(Sc2c[nH]c3ncnc(-c4cccs4)c23)c1

Standard InChI:  InChI=1S/C14H9N3S3/c1-3-9(18-5-1)13-12-10(20-11-4-2-6-19-11)7-15-14(12)17-8-16-13/h1-8H,(H,15,16,17)

Standard InChI Key:  BEXJWTSMFOCNDU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3736213

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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: 315.45

Molecular Weight (Monoisotopic): 314.9959

AlogP: 4.90

#Rotatable Bonds: 3

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.44

CX Basic pKa: 3.10

CX LogP: 4.46

CX LogD: 4.46

Aromatic Rings: 4

Heavy Atoms: 20

QED Weighted: 0.58

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