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

ID: ALA4475661

Chembl Id: CHEMBL4475661

PubChem CID: 155537927

Max Phase: Preclinical

Molecular Formula: C14H10N4O5S

Molecular Weight: 346.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nc2c([N+](=O)[O-])csc2c(=O)n1Cc1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C14H10N4O5S/c1-8-15-12-11(18(22)23)7-24-13(12)14(19)16(8)6-9-2-4-10(5-3-9)17(20)21/h2-5,7H,6H2,1H3

Standard InChI Key:  MOBIMOQMAVHBOX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4475661

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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: 346.32

Molecular Weight (Monoisotopic): 346.0372

AlogP: 2.63

#Rotatable Bonds: 4

Polar Surface Area: 121.17

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.61

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -1.72

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