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

ID: ALA3734926

Chembl Id: CHEMBL3734926

PubChem CID: 127037301

Max Phase: Preclinical

Molecular Formula: C12H12N4S2

Molecular Weight: 276.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ncnc2[nH]cc(Sc3cccs3)c12

Standard InChI:  InChI=1S/C12H12N4S2/c1-16(2)12-10-8(18-9-4-3-5-17-9)6-13-11(10)14-7-15-12/h3-7H,1-2H3,(H,13,14,15)

Standard InChI Key:  VDYRHDAAUGVYJM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3734926

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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: 276.39

Molecular Weight (Monoisotopic): 276.0503

AlogP: 3.24

#Rotatable Bonds: 3

Polar Surface Area: 44.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.20

CX Basic pKa: 5.98

CX LogP: 3.35

CX LogD: 3.34

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.80

Np Likeness Score: -1.34

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