ID: ALA2419171

Max Phase: Preclinical

Molecular Formula: C23H24BrNO3

Molecular Weight: 442.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NC2=C(Br)C(=O)c3cc(CCCC(C)C)ccc3C2=O)cc1

Standard InChI:  InChI=1S/C23H24BrNO3/c1-14(2)5-4-6-15-7-12-18-19(13-15)22(26)20(24)21(23(18)27)25-16-8-10-17(28-3)11-9-16/h7-14,25H,4-6H2,1-3H3

Standard InChI Key:  UCBNOEXAQLADBX-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: 442.35

Molecular Weight (Monoisotopic): 441.0940

AlogP: 5.77

#Rotatable Bonds: 7

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.20

CX Basic pKa:

CX LogP: 5.38

CX LogD: 5.38

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: 0.17

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