ID: ALA2419177

Max Phase: Preclinical

Molecular Formula: C18H18ClNO3

Molecular Weight: 331.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NC1=C(Cl)C(=O)c2cc3c(cc2C1=O)CCCC3(C)C

Standard InChI:  InChI=1S/C18H18ClNO3/c1-9(21)20-15-14(19)16(22)12-8-13-10(7-11(12)17(15)23)5-4-6-18(13,2)3/h7-8H,4-6H2,1-3H3,(H,20,21)

Standard InChI Key:  AQFXONODKYWQSJ-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: 331.80

Molecular Weight (Monoisotopic): 331.0975

AlogP: 3.27

#Rotatable Bonds: 1

Polar Surface Area: 63.24

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.49

CX Basic pKa:

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: 0.43

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