2-Methyl-7-nitro-3-(3-phenylpropyl)thieno[3,2-d]pyrimidin-4(3H)-one

ID: ALA4559840

Chembl Id: CHEMBL4559840

PubChem CID: 155558132

Max Phase: Preclinical

Molecular Formula: C16H15N3O3S

Molecular Weight: 329.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2c([N+](=O)[O-])csc2c(=O)n1CCCc1ccccc1

Standard InChI:  InChI=1S/C16H15N3O3S/c1-11-17-14-13(19(21)22)10-23-15(14)16(20)18(11)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9H2,1H3

Standard InChI Key:  GDYAALITFLTRAA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4559840

   ---

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: 329.38

Molecular Weight (Monoisotopic): 329.0834

AlogP: 3.31

#Rotatable Bonds: 5

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: 0.77

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.53

Np Likeness Score: -1.58

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