ID: ALA2436175

Max Phase: Preclinical

Molecular Formula: C19H21NO6

Molecular Weight: 359.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1cccc(Oc2ccc(OCCOC3CCCCO3)cc2)c1

Standard InChI:  InChI=1S/C19H21NO6/c21-20(22)15-4-3-5-18(14-15)26-17-9-7-16(8-10-17)23-12-13-25-19-6-1-2-11-24-19/h3-5,7-10,14,19H,1-2,6,11-13H2

Standard InChI Key:  QPBWLQRZKJHZKW-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: 359.38

Molecular Weight (Monoisotopic): 359.1369

AlogP: 4.31

#Rotatable Bonds: 8

Polar Surface Area: 80.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.40

Np Likeness Score: -0.82

References

1. Elicio PD, Chao MN, Galizzi M, Li C, Szajnman SH, Docampo R, Moreno SN, Rodriguez JB..  (2013)  Design, synthesis and biological evaluation of WC-9 analogs as antiparasitic agents.,  69  [PMID:24090919] [10.1016/j.ejmech.2013.09.009]

Source

Source(1):

• Scientific Literature