ID: ALA562281

Max Phase: Preclinical

Molecular Formula: C9H16O4

Molecular Weight: 188.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC(=O)C(=O)[C@@H](O)CO

Standard InChI:  InChI=1S/C9H16O4/c1-2-3-4-5-7(11)9(13)8(12)6-10/h8,10,12H,2-6H2,1H3/t8-/m0/s1

Standard InChI Key:  LEXQXYUWMJSICB-QMMMGPOBSA-N

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: 188.22

Molecular Weight (Monoisotopic): 188.1049

AlogP: 0.06

#Rotatable Bonds: 7

Polar Surface Area: 74.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.48

CX Basic pKa:

CX LogP: 1.13

CX LogD: 1.13

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.44

Np Likeness Score: 0.95

References

1. Ganin H, Tang X, Meijler MM..  (2009)  Inhibition of Pseudomonas aeruginosa quorum sensing by AI-2 analogs.,  19  (14): [PMID:19394822] [10.1016/j.bmcl.2009.03.163]

2. Rui F, Marques JC, Miller ST, Maycock CD, Xavier KB, Ventura MR..  (2012)  Stereochemical diversity of AI-2 analogs modulates quorum sensing in Vibrio harveyi and Escherichia coli.,  20  (1): [PMID:22137598] [10.1016/j.bmc.2011.11.007]

Source

Source(1):

• Scientific Literature