4-(2-Methyl-7-nitrothieno[3,2-d]pyrimidin-4-yl)morpholine

ID: ALA4559805

Chembl Id: CHEMBL4559805

PubChem CID: 155557947

Max Phase: Preclinical

Molecular Formula: C11H12N4O3S

Molecular Weight: 280.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc(N2CCOCC2)c2scc([N+](=O)[O-])c2n1

Standard InChI:  InChI=1S/C11H12N4O3S/c1-7-12-9-8(15(16)17)6-19-10(9)11(13-7)14-2-4-18-5-3-14/h6H,2-5H2,1H3

Standard InChI Key:  VCVFISVEASUFLH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4559805

   ---

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: 280.31

Molecular Weight (Monoisotopic): 280.0630

AlogP: 1.74

#Rotatable Bonds: 2

Polar Surface Area: 81.39

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.32

CX LogP: 2.29

CX LogD: 2.29

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.62

Np Likeness Score: -2.07

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