SID89853722

ID: ALA2144547

Chembl Id: CHEMBL2144547

PubChem CID: 222588

Max Phase: Preclinical

Molecular Formula: C9H16O5

Molecular Weight: 204.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(CO)C(CO)C(CO)C1CO

Standard InChI:  InChI=1S/C9H16O5/c10-1-5-6(2-11)8(4-13)9(14)7(5)3-12/h5-8,10-13H,1-4H2

Standard InChI Key:  RVZLQYRTGYZWOJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2144547

   2,3,4,5-Tetrakis(hydroxymethyl)cyclopentan-1-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: 204.22

Molecular Weight (Monoisotopic): 204.0998

AlogP: -2.00

#Rotatable Bonds: 4

Polar Surface Area: 97.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -2.58

CX LogD: -2.58

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.42

Np Likeness Score: 1.12

References

1. PubChem BioAssay data set, 

2. 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]

3. Srinivasan B, Zhou H, Mitra S, Skolnick J..  (2016)  Novel small molecule binders of human N-glycanase 1, a key player in the endoplasmic reticulum associated degradation pathway.,  24  (19): [PMID:27567076] [10.1016/j.bmc.2016.08.019]

Source

Source(3):

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