(6-Amino-7-[(thiophen-2-yl)sulfanyl]-7-deazapurine)

ID: ALA3735488

Chembl Id: CHEMBL3735488

PubChem CID: 127037303

Max Phase: Preclinical

Molecular Formula: C10H8N4S2

Molecular Weight: 248.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncnc2[nH]cc(Sc3cccs3)c12

Standard InChI:  InChI=1S/C10H8N4S2/c11-9-8-6(16-7-2-1-3-15-7)4-12-10(8)14-5-13-9/h1-5H,(H3,11,12,13,14)

Standard InChI Key:  AQDADBVEZQGHTL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3735488

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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: 248.34

Molecular Weight (Monoisotopic): 248.0190

AlogP: 2.75

#Rotatable Bonds: 2

Polar Surface Area: 67.59

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.25

CX Basic pKa: 6.29

CX LogP: 2.42

CX LogD: 2.38

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.73

Np Likeness Score: -1.04

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