ID: ALA2419166

Max Phase: Preclinical

Molecular Formula: C24H26O5

Molecular Weight: 394.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)cc(OC2=CC(=O)c3ccc(CCCC(C)C)cc3C2=O)c1

Standard InChI:  InChI=1S/C24H26O5/c1-15(2)6-5-7-16-8-9-20-21(10-16)24(26)23(14-22(20)25)29-19-12-17(27-3)11-18(13-19)28-4/h8-15H,5-7H2,1-4H3

Standard InChI Key:  DBTDANQGTDDKFU-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: 394.47

Molecular Weight (Monoisotopic): 394.1780

AlogP: 5.02

#Rotatable Bonds: 8

Polar Surface Area: 61.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.04

CX LogD: 5.04

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: 0.80

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