ID: ALA2419175

Max Phase: Preclinical

Molecular Formula: C18H21NO2

Molecular Weight: 283.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNC1=CC(=O)c2cc3c(cc2C1=O)C(C)(C)CCC3

Standard InChI:  InChI=1S/C18H21NO2/c1-4-19-15-10-16(20)12-8-11-6-5-7-18(2,3)14(11)9-13(12)17(15)21/h8-10,19H,4-7H2,1-3H3

Standard InChI Key:  IPTGZNXCTVYNKX-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: 283.37

Molecular Weight (Monoisotopic): 283.1572

AlogP: 3.17

#Rotatable Bonds: 2

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.91

Np Likeness Score: 1.36

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