ID: ALA1796418

Max Phase: Preclinical

Molecular Formula: C21H18N2O4

Molecular Weight: 362.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C2OOC(c3ccc(/C=N\c4cccnc4)cc3)OO2)cc1

Standard InChI:  InChI=1S/C21H18N2O4/c1-15-4-8-17(9-5-15)20-24-26-21(27-25-20)18-10-6-16(7-11-18)13-23-19-3-2-12-22-14-19/h2-14,20-21H,1H3/b23-13-

Standard InChI Key:  GMJDEFNBKSUZMI-QRVIBDJDSA-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: 362.39

Molecular Weight (Monoisotopic): 362.1267

AlogP: 4.75

#Rotatable Bonds: 4

Polar Surface Area: 62.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.88

CX LogP: 5.55

CX LogD: 5.54

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -0.65

References

1. Kumar N, Khan SI, Atheaya H, Mamgain R, Rawat DS..  (2011)  Synthesis and in vitro antimalarial activity of tetraoxane-amine/amide conjugates.,  46  (7): [PMID:21530018] [10.1016/j.ejmech.2011.04.002]

Source

Source(1):

• Scientific Literature