2-Methyl-7-nitrothieno[3,4-d]pyrimidin-4(3H)-one

ID: ALA4474120

Chembl Id: CHEMBL4474120

PubChem CID: 155536696

Max Phase: Preclinical

Molecular Formula: C7H5N3O3S

Molecular Weight: 211.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2c([N+](=O)[O-])scc2c(=O)[nH]1

Standard InChI:  InChI=1S/C7H5N3O3S/c1-3-8-5-4(6(11)9-3)2-14-7(5)10(12)13/h2H,1H3,(H,8,9,11)

Standard InChI Key:  MJEKFFDBSRGZSX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4474120

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 211.20

Molecular Weight (Monoisotopic): 211.0052

AlogP: 1.20

#Rotatable Bonds: 1

Polar Surface Area: 88.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.46

CX Basic pKa: 1.55

CX LogP: 0.66

CX LogD: 0.66

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.57

Np Likeness Score: -1.68

References

1. Shao X, AbdelKhalek A, Abutaleb NS, Velagapudi UK, Yoganathan S, Seleem MN, Talele TT..  (2019)  Chemical Space Exploration around Thieno[3,2-d]pyrimidin-4(3H)-one Scaffold Led to a Novel Class of Highly Active Clostridium difficile Inhibitors.,  62  (21): [PMID:31584822] [10.1021/acs.jmedchem.9b01198]

Source

Source(1):

• Scientific Literature