2-Amino-8-((2-oxo-2-(m-tolyl)ethyl)thio)-1H-purin-6(7H)-one

ID: ALA3233208

Chembl Id: CHEMBL3233208

PubChem CID: 135566867

Max Phase: Preclinical

Molecular Formula: C14H13N5O2S

Molecular Weight: 315.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(C(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)c1

Standard InChI:  InChI=1S/C14H13N5O2S/c1-7-3-2-4-8(5-7)9(20)6-22-14-16-10-11(18-14)17-13(15)19-12(10)21/h2-5H,6H2,1H3,(H4,15,16,17,18,19,21)

Standard InChI Key:  KDLSQBTYPBZMRM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3233208

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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: 315.36

Molecular Weight (Monoisotopic): 315.0790

AlogP: 1.51

#Rotatable Bonds: 4

Polar Surface Area: 117.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.61

CX Basic pKa: 0.58

CX LogP: 1.64

CX LogD: 1.03

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.50

Np Likeness Score: -1.41

References

1. Yun MK, Hoagland D, Kumar G, Waddell MB, Rock CO, Lee RE, White SW..  (2014)  The identification, analysis and structure-based development of novel inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase.,  22  (7): [PMID:24613625] [10.1016/j.bmc.2014.02.022]

Source

Source(1):

• Scientific Literature