ID: ALA2436179

Max Phase: Preclinical

Molecular Formula: C18H21NO4

Molecular Weight: 315.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1cncc(Oc2ccc(OCCOC3CCCCO3)cc2)c1

Standard InChI:  InChI=1S/C18H21NO4/c1-2-11-21-18(5-1)22-13-12-20-15-6-8-16(9-7-15)23-17-4-3-10-19-14-17/h3-4,6-10,14,18H,1-2,5,11-13H2

Standard InChI Key:  UOVOYBHVKKHBFK-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: 315.37

Molecular Weight (Monoisotopic): 315.1471

AlogP: 3.80

#Rotatable Bonds: 7

Polar Surface Area: 49.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.61

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -0.68

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