ID: ALA1230903

Max Phase: Preclinical

Molecular Formula: C5H10BO7-

Molecular Weight: 192.94

Molecule Type: Small molecule

Representations

Synonyms (1): Autoinducer-2
Synonyms from Alternative Forms(1):

Canonical SMILES:  C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O2

Standard InChI:  InChI=1S/C5H10BO7/c1-4-5(8,3(7)2-11-4)13-6(9,10)12-4/h3,7-10H,2H2,1H3/q-1/t3-,4+,5+/m0/s1

Standard InChI Key:  ACKRRKSNOOISSG-VPENINKCSA-N

Molecule Features

Natural Product: Yes

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: 192.94

Molecular Weight (Monoisotopic): 193.0525

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. Ascenso OS, Marques JC, Santos AR, Xavier KB, Ventura MR, Maycock CD..  (2011)  An efficient synthesis of the precursor of AI-2, the signalling molecule for inter-species quorum sensing.,  19  (3): [PMID:21216605] [10.1016/j.bmc.2010.12.036]

Source

Source(1):

• Scientific Literature