ID: ALA5199613

Max Phase: Preclinical

Molecular Formula: C16H18O2

Molecular Weight: 242.32

Representations

Canonical SMILES:  C/C=C/c1ccccc1C/C=C/C=C\CC(=O)O

Standard InChI:  InChI=1S/C16H18O2/c1-2-9-14-11-7-8-12-15(14)10-5-3-4-6-13-16(17)18/h2-9,11-12H,10,13H2,1H3,(H,17,18)/b5-3+,6-4-,9-2+

Standard InChI Key:  MHZFXAXEBDYGSA-HMFVHZDTSA-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: 242.32

Molecular Weight (Monoisotopic): 242.1307

AlogP: 3.85

#Rotatable Bonds: 6

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.42

CX Basic pKa:

CX LogP: 4.23

CX LogD: 1.36

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: 1.34

References

1. Ul Karim MR, Fukaya K, In Y, Sharma AR, Harunari E, Oku N, Urabe D, Trianto A, Igarashi Y..  (2022)  Marinoquinolones and Marinobactoic Acid: Antimicrobial and Cytotoxic ortho-Dialkylbenzene-Class Metabolites Produced by a Marine Obligate Gammaproteobacterium of the Genus Marinobacterium.,  85  (7.0): [PMID:35802519] [10.1021/acs.jnatprod.2c00281]

Source

Source(1):

• Scientific Literature