ID: ALA2419162

Max Phase: Preclinical

Molecular Formula: C23H23NO2

Molecular Weight: 345.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2[nH]c3c(c2c1)C(=O)c1ccc(CCCC(C)C)cc1C3=O

Standard InChI:  InChI=1S/C23H23NO2/c1-13(2)5-4-6-15-8-9-16-17(12-15)23(26)21-20(22(16)25)18-11-14(3)7-10-19(18)24-21/h7-13,24H,4-6H2,1-3H3

Standard InChI Key:  IJBZBRBJFNDEBL-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: 345.44

Molecular Weight (Monoisotopic): 345.1729

AlogP: 5.23

#Rotatable Bonds: 4

Polar Surface Area: 49.93

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.13

CX Basic pKa:

CX LogP: 6.03

CX LogD: 6.03

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: 0.64

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