SID7970467

ID: ALA1382875

Chembl Id: CHEMBL1382875

Cas Number: 525-81-5

PubChem CID: 756684

Max Phase: Preclinical

Molecular Formula: C10H9N5S

Molecular Weight: 231.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1csc(CNc2[nH]cnc3ncnc2-3)c1

Standard InChI:  InChI=1S/C10H9N5S/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)

Standard InChI Key:  JYIRPMVEWLTUGX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1382875

   N-(thiophen-2-ylmethyl)-7H-purin-6-amine

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: 231.28

Molecular Weight (Monoisotopic): 231.0579

AlogP: 1.98

#Rotatable Bonds: 3

Polar Surface Area: 66.49

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.12

CX Basic pKa: 0.85

CX LogP: 1.22

CX LogD: 0.38

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.72

Np Likeness Score: -1.97

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Hönig M, Plíhalová L, Spíchal L, Grúz J, Kadlecová A, Voller J, Svobodová AR, Vostálová J, Ulrichová J, Doležal K, Strnad M..  (2018)  New cytokinin derivatives possess UVA and UVB photoprotective effect on human skin cells and prevent oxidative stress.,  150  [PMID:29604584] [10.1016/j.ejmech.2018.03.043]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays