SID14724287

ID: ALA1413910

Chembl Id: CHEMBL1413910

Cas Number: 602-98-2

PubChem CID: 221786

Max Phase: Preclinical

Molecular Formula: C18H12O4

Molecular Weight: 292.29

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-6844 | 3-Benzoyl-6-phenyl-pyran-2,4-dione|602-98-2|MLS000736557|NSC-6844|SMR000116108|NSC6844|Oprea1_034988|Oprea1_858009|MLS000525634|SCHEMBL9822693|CHEMBL1413910|DTXSID80278265|NSC7755|HMS2495C20|NSC-7755|6-phenyl-3-benzoylpyran-2,4-dione|SR-01000311362|SR-01000311362-1

Canonical SMILES:  O=C1C=C(c2ccccc2)OC(=O)C1C(=O)c1ccccc1

Standard InChI:  InChI=1S/C18H12O4/c19-14-11-15(12-7-3-1-4-8-12)22-18(21)16(14)17(20)13-9-5-2-6-10-13/h1-11,16H

Standard InChI Key:  PWKVTTYAAUTDHI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1413910

   3-Benzoyl-6-phenyl-pyran-2,4-dione

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: 292.29

Molecular Weight (Monoisotopic): 292.0736

AlogP: 2.65

#Rotatable Bonds: 3

Polar Surface Area: 60.44

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.32

CX Basic pKa: ┄

CX LogP: 3.23

CX LogD: 3.18

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.50

Np Likeness Score: 0.41

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Wang Y, Hess TN, Jones V, Zhou JZ, McNeil MR, Andrew McCammon J..  (2011)  Novel inhibitors of Mycobacterium tuberculosis dTDP-6-deoxy-L-lyxo-4-hexulose reductase (RmlD) identified by virtual screening.,  21  (23): [PMID:22014548] [10.1016/j.bmcl.2011.09.094]

4. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of NIH NCI Diversity Set V,  [10.6019/CHEMBL4296182]

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• CO-ADD antimicrobial screening data