ID: ALA550518

Max Phase: Preclinical

Molecular Formula: C10H18O4

Molecular Weight: 202.25

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C10H18O4/c1-2-3-4-5-6-8(12)10(14)9(13)7-11/h9,11,13H,2-7H2,1H3/t9-/m0/s1

Standard InChI Key:  LYNVJZRAVTWTEJ-VIFPVBQESA-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: 202.25

Molecular Weight (Monoisotopic): 202.1205

AlogP: 0.45

#Rotatable Bonds: 8

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: 1.58

CX LogD: 1.58

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.44

Np Likeness Score: 0.96

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. Lowery CA, Salzameda NT, Sawada D, Kaufmann GF, Janda KD..  (2010)  Medicinal chemistry as a conduit for the modulation of quorum sensing.,  53  (21): [PMID:20669927] [10.1021/jm901742e]

Source

Source(1):

• Scientific Literature