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

ID: ALA4538370

Chembl Id: CHEMBL4538370

PubChem CID: 155549466

Max Phase: Preclinical

Molecular Formula: C14H8ClN3O3S

Molecular Weight: 333.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1[nH]c(/C=C/c2ccc(Cl)cc2)nc2c([N+](=O)[O-])csc12

Standard InChI:  InChI=1S/C14H8ClN3O3S/c15-9-4-1-8(2-5-9)3-6-11-16-12-10(18(20)21)7-22-13(12)14(19)17-11/h1-7H,(H,16,17,19)/b6-3+

Standard InChI Key:  KBHDGVCQGAKSFT-ZZXKWVIFSA-N

Alternative Forms

1. Parent:

   

   ALA4538370

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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: 333.76

Molecular Weight (Monoisotopic): 332.9975

AlogP: 3.72

#Rotatable Bonds: 3

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: 9.06

CX Basic pKa: ┄

CX LogP: 3.59

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.58

Np Likeness Score: -1.28

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