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

ID: ALA4587934

Chembl Id: CHEMBL4587934

PubChem CID: 155567386

Max Phase: Preclinical

Molecular Formula: C14H11N3O3S

Molecular Weight: 301.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2c([N+](=O)[O-])csc2c(=O)n1Cc1ccccc1

Standard InChI:  InChI=1S/C14H11N3O3S/c1-9-15-12-11(17(19)20)8-21-13(12)14(18)16(9)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3

Standard InChI Key:  XWAZLYBPZBOUCJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4587934

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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: 301.33

Molecular Weight (Monoisotopic): 301.0521

AlogP: 2.72

#Rotatable Bonds: 3

Polar Surface Area: 78.03

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.90

CX LogP: 2.57

CX LogD: 2.57

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.55

Np Likeness Score: -1.77

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