ID: ALA2419164

Max Phase: Preclinical

Molecular Formula: C24H23NO2

Molecular Weight: 357.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c2c(nc3ccccc13)C(=O)c1cc(CCCC(C)C)ccc1C2=O

Standard InChI:  InChI=1S/C24H23NO2/c1-14(2)7-6-8-16-11-12-18-19(13-16)24(27)22-21(23(18)26)15(3)17-9-4-5-10-20(17)25-22/h4-5,9-14H,6-8H2,1-3H3

Standard InChI Key:  GINLNPRDXAJVNL-UHFFFAOYSA-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: 357.45

Molecular Weight (Monoisotopic): 357.1729

AlogP: 5.30

#Rotatable Bonds: 4

Polar Surface Area: 47.03

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.85

CX LogP: 6.55

CX LogD: 6.55

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: 0.29

References

1. Castro MÁ, Gamito AM, Tangarife-Castaño V, Zapata B, Miguel del Corral JM, Mesa-Arango AC, Betancur-Galvis L, San Feliciano A..  (2013)  Synthesis and antifungal activity of terpenyl-1,4-naphthoquinone and 1,4-anthracenedione derivatives.,  67  [PMID:23831506] [10.1016/j.ejmech.2013.06.018]

Source

Source(1):

• Scientific Literature