ID: ALA5190551

Max Phase: Preclinical

Molecular Formula: C24H23NO

Molecular Weight: 341.45

Representations

Canonical SMILES:  C/C=C/c1ccccc1C/C=C/C=C\Cc1cc(=O)c2ccccc2[nH]1

Standard InChI:  InChI=1S/C24H23NO/c1-2-11-19-13-7-8-14-20(19)12-5-3-4-6-15-21-18-24(26)22-16-9-10-17-23(22)25-21/h2-11,13-14,16-18H,12,15H2,1H3,(H,25,26)/b5-3+,6-4-,11-2+

Standard InChI Key:  QHXGGYPKIQAGGZ-OTQSXPAESA-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: 341.45

Molecular Weight (Monoisotopic): 341.1780

AlogP: 5.46

#Rotatable Bonds: 6

Polar Surface Area: 32.86

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.50

CX LogP: 6.43

CX LogD: 6.43

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.59

Np Likeness Score: 0.60

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