ID: ALA5280551

Max Phase: Preclinical

Molecular Formula: C9H9NO

Molecular Weight: 147.18

Representations

Canonical SMILES:  NC(=O)/C=C/c1ccccc1

Standard InChI:  InChI=1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+

Standard InChI Key:  APEJMQOBVMLION-VOTSOKGWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 147.18

Molecular Weight (Monoisotopic): 147.0684

AlogP: 1.19

#Rotatable Bonds: 2

Polar Surface Area: 43.09

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.33

CX LogD: 1.33

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.63

Np Likeness Score: 0.05

References

1. Chen J, Lu Y, Ye X, Emam M, Zhang H, Wang H..  (2020)  Current advances in Vibrio harveyi quorum sensing as drug discovery targets.,  207  [PMID:32871343] [10.1016/j.ejmech.2020.112741]

Source

Source(1):

• Scientific Literature