ID: ALA2419172

Max Phase: Preclinical

Molecular Formula: C23H22ClNO2

Molecular Weight: 379.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=CCCc1ccc2c(c1)C(=O)C(Cl)=C(NCc1ccccc1)C2=O

Standard InChI:  InChI=1S/C23H22ClNO2/c1-15(2)7-6-10-16-11-12-18-19(13-16)22(26)20(24)21(23(18)27)25-14-17-8-4-3-5-9-17/h3-5,7-9,11-13,25H,6,10,14H2,1-2H3

Standard InChI Key:  SLHDHXUIYBDREX-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: 379.89

Molecular Weight (Monoisotopic): 379.1339

AlogP: 5.20

#Rotatable Bonds: 6

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: 0.49

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