ID: ALA575867

Max Phase: Preclinical

Molecular Formula: C7H5ClHgO2

Molecular Weight: 357.16

Molecule Type: Small molecule

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

Properties

Molecular Weight: 357.16

Molecular Weight (Monoisotopic): 357.9685

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Minond D, Saldanha SA, Subramaniam P, Spaargaren M, Spicer T, Fotsing JR, Weide T, Fokin VV, Sharpless KB, Galleni M, Bebrone C, Lassaux P, Hodder P..  (2009)  Inhibitors of VIM-2 by screening pharmacologically active and click-chemistry compound libraries.,  17  (14): [PMID:19553129] [10.1016/j.bmc.2009.05.070]

2. Yuan J, Johnson RL, Huang R, Wichterman J, Jiang H, Hayton K, Fidock DA, Wellems TE, Inglese J, Austin CP, Su XZ..  (2009)  Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum.,  5  (10): [PMID:19734910] [10.1038/nchembio.215]

3. Diamandis P, Wildenhain J, Clarke ID, Sacher AG, Graham J, Bellows DS, Ling EK, Ward RJ, Jamieson LG, Tyers M, Dirks PB..  (2007)  Chemical genetics reveals a complex functional ground state of neural stem cells.,  3  (5): [PMID:17417631] [10.1038/nchembio873]

4. PubChem BioAssay data set, 

5. PubChem BioAssay data set, 

6. PubChem BioAssay data set, 

7. PubChem BioAssay data set, 

8. PubChem BioAssay data set, 

9. Miller CH, Nisa S, Dempsey S, Jack C, O'Toole R..  (2009)  Modifying culture conditions in chemical library screening identifies alternative inhibitors of mycobacteria.,  53  (12): [PMID:19786608] [10.1128/aac.00803-09]

10. PubChem BioAssay data set, 

11. PubChem BioAssay data set, 

12. Thomas PW, Spicer T, Cammarata M, Brodbelt JS, Hodder P, Fast W..  (2013)  An altered zinc-binding site confers resistance to a covalent inactivator of New Delhi metallo-beta-lactamase-1 (NDM-1) discovered by high-throughput screening.,  21  (11): [PMID:23591260] [10.1016/j.bmc.2013.03.031]

13. PubChem BioAssay data set, 

14.  (2014)  Dimethylarginine Dimethylaminohydrolase inhibitors and methods of use thereof, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data