SID14736125

ID: ALA1484332

Chembl Id: CHEMBL1484332

PubChem CID: 5736472

Max Phase: Preclinical

Molecular Formula: C17H15N3O5

Molecular Weight: 341.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1CCCO

Standard InChI:  InChI=1S/C17H15N3O5/c21-11-3-10-19-15(8-6-12-7-9-16(25-12)20(23)24)18-14-5-2-1-4-13(14)17(19)22/h1-2,4-9,21H,3,10-11H2/b8-6+

Standard InChI Key:  PPWMMWQBJRDQFH-SOFGYWHQSA-N

Alternative Forms

1. Parent:

   

   ALA1484332

   3-(3-hydroxypropyl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 341.32

Molecular Weight (Monoisotopic): 341.1012

AlogP: 2.45

#Rotatable Bonds: 6

Polar Surface Area: 111.40

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.27

CX LogP: 1.82

CX LogD: 1.82

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: -1.21

References

1. PubChem BioAssay data set, 

2. Cheng TJ, Wu YT, Yang ST, Lo KH, Chen SK, Chen YH, Huang WI, Yuan CH, Guo CW, Huang LY, Chen KT, Shih HW, Cheng YS, Cheng WC, Wong CH..  (2010)  High-throughput identification of antibacterials against methicillin-resistant Staphylococcus aureus (MRSA) and the transglycosylase.,  18  (24): [PMID:21075637] [10.1016/j.bmc.2010.10.036]

3. Dover LG, Coxon GD..  (2011)  Current status and research strategies in tuberculosis drug development.,  54  (18): [PMID:21823589] [10.1021/jm200305q]

4. Jadhavar PS, Dhameliya TM, Vaja MD, Kumar D, Sridevi JP, Yogeeswari P, Sriram D, Chakraborti AK..  (2016)  Synthesis, biological evaluation and structure-activity relationship of 2-styrylquinazolones as anti-tubercular agents.,  26  (11): [PMID:27095514] [10.1016/j.bmcl.2016.04.012]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays