2-(quinazolin-4-ylthio)acetic acid

ID: ALA3774625

Chembl Id: CHEMBL3774625

Cas Number: 63586-46-9

PubChem CID: 736089

Max Phase: Preclinical

Molecular Formula: C10H8N2O2S

Molecular Weight: 220.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CSc1ncnc2ccccc12

Standard InChI:  InChI=1S/C10H8N2O2S/c13-9(14)5-15-10-7-3-1-2-4-8(7)11-6-12-10/h1-4,6H,5H2,(H,13,14)

Standard InChI Key:  UZMKTFWOCNJXGI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3774625

   (Quinazolin-4-ylsulfanyl)-acetic acid

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: 220.25

Molecular Weight (Monoisotopic): 220.0306

AlogP: 1.81

#Rotatable Bonds: 3

Polar Surface Area: 63.08

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.69

CX Basic pKa: 2.03

CX LogP: 1.67

CX LogD: -1.51

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.63

Np Likeness Score: -1.37

References

1. Tarver JE, Pabba PK, Barbosa J, Han Q, Gardyan MW, Brommage R, Thompson AY, Schmidt JM, Wilson AG, He W, Lombardo VK, Carson KG..  (2016)  Stimulation of cortical bone formation with thienopyrimidine based inhibitors of Notum Pectinacetylesterase.,  26  (6): [PMID:26897593] [10.1016/j.bmcl.2016.02.021]

2.  (2013)  Heme oxygenase inhibitors, screening methods for heme oxygenase inhibitors and methods of use of heme oxygenase inhibitors for antimicrobial therapy, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data