ID: ALA2419165

Max Phase: Preclinical

Molecular Formula: C16H15ClO2

Molecular Weight: 274.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=CCCc1ccc2c(c1)C(=O)C(Cl)=CC2=O

Standard InChI:  InChI=1S/C16H15ClO2/c1-10(2)4-3-5-11-6-7-12-13(8-11)16(19)14(17)9-15(12)18/h4,6-9H,3,5H2,1-2H3

Standard InChI Key:  SYWNSADOMRVCLA-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: 274.75

Molecular Weight (Monoisotopic): 274.0761

AlogP: 4.09

#Rotatable Bonds: 3

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.06

CX LogD: 4.06

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: 1.37

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